########################################
# #
# CIF generated by the Xtal System #
# #
########################################
data_global
_audit_creation_method Xtal3.6
_audit_creation_date 02-05-18
_audit_update_record ?
#==============================================================================
# (Publishing Staff Use Only)
_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM ?
_journal_name_full ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?
#=======================================================================
# 1. SUBMISSION DETAILS
#----------------------
_publ_contact_author_name
'Skelton, B. W.'
_publ_contact_author_address
;
Department of Chemistry
University of Western Australia
35 Stirling Highway
Crawley
Western Australia 6009
Australia
;
_publ_contact_author_email bws@crystal.uwa.edu.au
_publ_contact_author_fax (+61)_08_9380_1118
_publ_contact_author_phone (+61)_08-9380_3481
_publ_contact_letter
; ? #<< contact letter
;
_publ_requested_journal ?
_publ_requested_category ?
_publ_section_title
; ? #<< paper title text
;
_publ_section_title_footnote
; ? #<< paper footnote text
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Skelton, Brian W.' .
; Department of Chemistry,
University of Western Australia,
35 Stirling Highway,
Crawley,
WA 6009,
Australia.
;
_publ_section_synopsis
; ? #<< synopsis if FI,CI,CM,CO papers
;
_publ_section_abstract
; ? #<< abstract text
;
_publ_section_comment
; ? #<< scientific commentary text
;
_publ_section_exptl_prep
; ? #<< material & crystal preparation text
;
_publ_section_exptl_refinement
; ? #<< crystallographic methods used
;
_publ_section_acknowledgements
; ? #<< acknowledgements text
;
_publ_section_references
;
Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction
of Area Detector Data. University of Gottingen, Germany.
Siemens (1995). SMART and SAINT. Area-Detector Control and Integration
Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA.
Hall, S.R., King, G.S.D., and Stewart., J.M. (1995).
The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth.
;
_publ_section_figure_captions
; ? #<< figure captions
;
#=======================================================================
# Data block for single structure (one for each study in the paper)
#=======================================================================
data_at76
# 2. EXPERIMENTAL DATA
#---------------------
_chemical_formula_sum 'C18 H12 Cu1 N4 O6 S2'
_chemical_formula_moiety ?
_chemical_formula_weight 507.99
_chemical_melting_point ?
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M P_1_21/c_1
_symmetry_space_group_name_Hall -p_2ybc
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z
_cell_length_a 8.2400(7)
_cell_length_b 11.5350(10)
_cell_length_c 20.719(2)
_cell_angle_alpha 90.00000
_cell_angle_beta 94.356(2)
_cell_angle_gamma 90.00000
_cell_volume 1963.6(3)
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.718
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength .71073
_cell_measurement_reflns_used 8192
_cell_measurement_theta_min 2.0
_cell_measurement_theta_max 26.3
_cell_measurement_temperature 150
_exptl_absorpt_coefficient_mu 1.371
_exptl_crystal_description prism
_exptl_crystal_size_max .36
_exptl_crystal_size_mid .21
_exptl_crystal_size_min .17
_exptl_crystal_size_rad ?
_exptl_crystal_colour dark_violet
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean ?
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min .73
_exptl_absorpt_correction_T_max .93
_diffrn_reflns_number 40357
_reflns_number_total 10287
_reflns_Friedel_coverage 0
_reflns_number_gt 7354
_reflns_threshold_expression 'F > 4.00 sig(F )'
_diffrn_reflns_theta_max 37.58
_diffrn_reflns_theta_full ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents .035
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 35
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt .035
_refine_ls_wR_factor_ref .041
_refine_ls_goodness_of_fit_ref 1.038
_refine_ls_number_reflns 7354
_refine_ls_number_parameters 328
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details ?
_refine_ls_hydrogen_treatment refall
_refine_ls_shift/su_max .006
_refine_diff_density_min -.651
_refine_diff_density_max .712
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
# 3. Information for the "methods" section
#-----------------------------------------
_computing_data_collection 'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement 'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction 'xtal ADDREF SORTRF'
_computing_structure_solution xtal
_computing_structure_refinement 'xtal CRYLSQ'
_computing_molecular_graphics xtal
_computing_publication_material 'xtal BONDLA CIFIO'
# 4. Supplementary data for validation and tables
#------------------------------------------------
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 72 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 48 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cu ? 0 4 .263 1.266 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 16 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 24 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 8 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu .35680(2) .304950(10) .069230(10) .01887(7) Uani ? ? 1.00000 ? ?
S1 .66843(4) .15996(4) -.08314(2) .02553(15) Uani ? ? 1.00000 ? ?
C2 .48771(16) .18661(12) -.05017(7) .0201(5) Uani ? ? 1.00000 ? ?
C21 .33073(16) .15126(12) -.08366(6) .0210(6) Uani ? ? 1.00000 ? ?
C22 .22995(18) .07512(14) -.05322(7) .0252(6) Uani ? ? 1.00000 ? ?
C23 .08471(19) .03864(15) -.08532(7) .0285(7) Uani ? ? 1.00000 ? ?
C24 .03863(19) .07992(15) -.14695(8) .0283(7) Uani ? ? 1.00000 ? ?
C25 .1384(2) .15669(16) -.17694(8) .0318(7) Uani ? ? 1.00000 ? ?
C26 .28526(19) .19185(14) -.14574(7) .0271(7) Uani ? ? 1.00000 ? ?
N3 .50649(13) .23772(10) .00670(6) .0194(5) Uani ? ? 1.00000 ? ?
C4 .66980(16) .25729(12) .02568(7) .0199(5) Uani ? ? 1.00000 ? ?
C5 .77479(17) .22084(13) -.01751(7) .0239(6) Uani ? ? 1.00000 ? ?
S1' .80356(4) .44473(3) .18082(2) .02432(15) Uani ? ? 1.00000 ? ?
C2' .59741(16) .43444(12) .16135(7) .0202(5) Uani ? ? 1.00000 ? ?
C21' .47743(16) .50133(12) .19443(7) .0211(6) Uani ? ? 1.00000 ? ?
C22' .33977(18) .54575(13) .15937(8) .0260(6) Uani ? ? 1.00000 ? ?
C23' .2251(2) .60782(15) .19084(9) .0312(7) Uani ? ? 1.00000 ? ?
C24' .2482(2) .62724(15) .25702(9) .0334(8) Uani ? ? 1.00000 ? ?
C25' .3860(2) .58502(16) .29193(8) .0325(8) Uani ? ? 1.00000 ? ?
C26' .50041(19) .52224(15) .26101(7) .0266(6) Uani ? ? 1.00000 ? ?
N3' .56205(13) .36580(10) .11136(5) .0188(5) Uani ? ? 1.00000 ? ?
C4' .70041(16) .32167(11) .08569(7) .0195(5) Uani ? ? 1.00000 ? ?
C5' .84235(17) .35348(13) .11867(7) .0228(6) Uani ? ? 1.00000 ? ?
N1 .21889(14) .18950(11) .15743(6) .0219(5) Uani ? ? 1.00000 ? ?
O11 .24051(13) .29855(9) .15018(5) .0247(5) Uani ? ? 1.00000 ? ?
O12 .27155(14) .12183(10) .11668(5) .0285(5) Uani ? ? 1.00000 ? ?
O13 .14753(16) .15428(12) .20374(6) .0366(6) Uani ? ? 1.00000 ? ?
N2 .15085(15) .39386(12) -.01853(7) .0286(6) Uani ? ? 1.00000 ? ?
O21 .14745(12) .30173(9) .01736(5) .0237(4) Uani ? ? 1.00000 ? ?
O22 .27488(16) .45514(12) -.01087(8) .0467(7) Uani ? ? 1.00000 ? ?
O23 .03441(16) .41462(13) -.05694(7) .0447(7) Uani ? ? 1.00000 ? ?
H22 .263(2) .0472(17) -.0084(9) .028(5) Uiso ? ? 1.00000 ? ?
H23 .018(2) -.0161(18) -.0628(9) .029(5) Uiso ? ? 1.00000 ? ?
H24 -.058(2) .0557(17) -.1654(9) .028(5) Uiso ? ? 1.00000 ? ?
H25 .117(3) .183(2) -.2166(11) .042(6) Uiso ? ? 1.00000 ? ?
H26 .353(3) .2394(18) -.1679(10) .042(6) Uiso ? ? 1.00000 ? ?
H5 .889(3) .2299(19) -.0170(10) .039(6) Uiso ? ? 1.00000 ? ?
H22' .325(2) .5326(17) .1142(9) .025(5) Uiso ? ? 1.00000 ? ?
H23' .131(3) .6411(18) .1672(10) .033(5) Uiso ? ? 1.00000 ? ?
H24' .182(3) .667(2) .2790(11) .046(6) Uiso ? ? 1.00000 ? ?
H25' .410(3) .600(2) .3333(12) .052(7) Uiso ? ? 1.00000 ? ?
H26' .593(3) .488(2) .2832(10) .046(6) Uiso ? ? 1.00000 ? ?
H5' .948(2) .3388(16) .1070(9) .022(4) Uiso ? ? 1.00000 ? ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu .01313(7) .02236(8) .02105(8) -.00085(6) .00092(5) -.00096(6)
S1 .02112(15) .02847(17) .02777(16) -.00178(13) .00688(12) -.00583(13)
C2 .0185(5) .0205(6) .0214(6) -.0010(4) .0031(4) .0002(5)
C21 .0199(6) .0209(6) .0222(6) -.0019(5) .0021(4) -.0024(5)
C22 .0240(6) .0308(7) .0205(6) -.0052(5) .0007(5) .0006(5)
C23 .0239(7) .0343(8) .0273(7) -.0090(6) .0020(5) -.0034(6)
C24 .0229(7) .0325(8) .0286(7) -.0014(6) -.0030(5) -.0063(6)
C25 .0337(8) .0356(8) .0249(7) -.0001(7) -.0049(6) .0034(6)
C26 .0285(7) .0282(7) .0243(6) -.0032(6) .0008(5) .0034(5)
N3 .0155(5) .0202(5) .0225(5) -.0014(4) .0013(4) -.0008(4)
C4 .0155(5) .0198(6) .0244(6) -.0011(4) .0019(4) .0003(5)
C5 .0173(6) .0253(7) .0295(7) -.0018(5) .0040(5) -.0033(5)
S1' .01770(14) .02976(18) .02483(16) -.00264(12) -.00283(11) -.00235(13)
C2' .0176(5) .0215(6) .0213(6) -.0015(4) -.0008(4) .0012(5)
C21' .0193(6) .0204(6) .0237(6) -.0025(5) .0018(4) -.0023(5)
C22' .0254(7) .0233(7) .0289(7) .0022(5) -.0010(5) -.0018(5)
C23' .0260(7) .0260(7) .0414(9) .0046(6) .0015(6) -.0030(6)
C24' .0296(8) .0284(8) .0435(9) -.0010(6) .0116(7) -.0077(7)
C25' .0336(8) .0370(9) .0278(7) -.0042(7) .0080(6) -.0078(6)
C26' .0249(7) .0304(7) .0245(6) -.0032(6) .0020(5) -.0034(5)
N3' .0154(5) .0195(5) .0214(5) -.0007(4) .0009(4) .0001(4)
C4' .0152(5) .0200(6) .0232(6) .0002(4) .0009(4) .0012(4)
C5' .0164(5) .0255(7) .0262(6) -.0004(5) -.0002(5) .0004(5)
N1 .0170(5) .0271(6) .0218(5) -.0008(4) .0024(4) -.0018(4)
O11 .0235(5) .0214(5) .0299(5) -.0028(4) .0065(4) -.0026(4)
O12 .0349(6) .0251(5) .0259(5) .0025(4) .0059(4) -.0028(4)
O13 .0417(7) .0363(6) .0340(6) -.0089(5) .0173(5) .0008(5)
N2 .0216(6) .0298(7) .0334(7) -.0022(5) -.0045(5) .0086(5)
O21 .0176(4) .0250(5) .0283(5) -.0007(4) -.0006(3) .0055(4)
O22 .0292(6) .0386(7) .0690(9) -.0139(5) -.0173(6) .0251(7)
O23 .0290(6) .0537(8) .0486(8) -.0067(6) -.0168(5) .0230(6)
# 5. Molecular Geometry
#----------------------
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Cu N3 . . 2.0109(12) ?
Cu N3' . . 1.9725(11) ?
Cu O11 . . 1.9954(11) ?
Cu O12 . . 2.4549(12) ?
Cu O21 . . 1.9623(10) ?
Cu O22 . . 2.4578(15) ?
S1 C2 . . 1.7127(14) ?
S1 C5 . . 1.7115(15) ?
C2 C21 . . 1.4781(19) ?
C2 N3 . . 1.3162(18) ?
C21 C22 . . 1.392(2) ?
C21 C26 . . 1.393(2) ?
C22 C23 . . 1.390(2) ?
C22 H22 . . 1.000(19) ?
C23 C24 . . 1.389(2) ?
C23 H23 . . .98(2) ?
C24 C25 . . 1.387(2) ?
C24 H24 . . .90(2) ?
C25 C26 . . 1.389(2) ?
C25 H25 . . .88(2) ?
C26 H26 . . .93(2) ?
N3 C4 . . 1.3914(17) ?
C4 C5 . . 1.358(2) ?
C4 C4' . . 1.4538(19) ?
C5 H5 . . .95(2) ?
S1' C2' . . 1.7200(14) ?
S1' C5' . . 1.7120(15) ?
C2' C21' . . 1.465(2) ?
C2' N3' . . 1.3186(17) ?
C21' C22' . . 1.397(2) ?
C21' C26' . . 1.399(2) ?
C22' C23' . . 1.387(2) ?
C22' H22' . . .947(18) ?
C23' C24' . . 1.388(3) ?
C23' H23' . . .97(2) ?
C24' C25' . . 1.388(2) ?
C24' H24' . . .87(2) ?
C25' C26' . . 1.384(2) ?
C25' H25' . . .88(2) ?
C26' H26' . . .95(2) ?
N3' C4' . . 1.3907(18) ?
C4' C5' . . 1.3594(19) ?
C5' H5' . . .940(19) ?
N1 O11 . . 1.2809(16) ?
N1 O12 . . 1.2515(17) ?
N1 O13 . . 1.2317(18) ?
N2 O21 . . 1.2986(18) ?
N2 O22 . . 1.2429(19) ?
N2 O23 . . 1.2227(18) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
N3 Cu N3' . . . 82.82(5) ?
N3 Cu O11 . . . 152.19(5) ?
N3 Cu O12 . . . 97.72(4) ?
N3 Cu O21 . . . 101.34(4) ?
N3 Cu O22 . . . 89.28(5) ?
N3' Cu O11 . . . 95.25(5) ?
N3' Cu O12 . . . 113.00(4) ?
N3' Cu O21 . . . 159.66(5) ?
N3' Cu O22 . . . 103.31(5) ?
O11 Cu O12 . . . 57.40(4) ?
O11 Cu O21 . . . 90.08(4) ?
O11 Cu O22 . . . 117.96(5) ?
O12 Cu O21 . . . 86.37(4) ?
O12 Cu O22 . . . 143.57(4) ?
O21 Cu O22 . . . 57.22(4) ?
C2 S1 C5 . . . 91.01(7) ?
S1 C2 C21 . . . 121.31(10) ?
S1 C2 N3 . . . 113.01(10) ?
C21 C2 N3 . . . 125.67(12) ?
C2 C21 C22 . . . 119.48(12) ?
C2 C21 C26 . . . 120.34(13) ?
C22 C21 C26 . . . 120.16(13) ?
C21 C22 C23 . . . 119.73(13) ?
C21 C22 H22 . . . 119.8(11) ?
C23 C22 H22 . . . 120.5(11) ?
C22 C23 C24 . . . 120.11(15) ?
C22 C23 H23 . . . 117.5(11) ?
C24 C23 H23 . . . 122.4(11) ?
C23 C24 C25 . . . 120.07(15) ?
C23 C24 H24 . . . 117.0(12) ?
C25 C24 H24 . . . 122.9(12) ?
C24 C25 C26 . . . 120.21(15) ?
C24 C25 H25 . . . 123.4(15) ?
C26 C25 H25 . . . 116.3(15) ?
C21 C26 C25 . . . 119.70(15) ?
C21 C26 H26 . . . 121.6(13) ?
C25 C26 H26 . . . 118.6(13) ?
Cu N3 C2 . . . 135.51(9) ?
Cu N3 C4 . . . 112.51(9) ?
C2 N3 C4 . . . 111.78(11) ?
N3 C4 C5 . . . 114.49(12) ?
N3 C4 C4' . . . 115.20(12) ?
C5 C4 C4' . . . 130.09(12) ?
S1 C5 C4 . . . 109.71(10) ?
S1 C5 H5 . . . 120.3(13) ?
C4 C5 H5 . . . 129.9(13) ?
C2' S1' C5' . . . 91.07(7) ?
S1' C2' C21' . . . 122.93(10) ?
S1' C2' N3' . . . 112.40(10) ?
C21' C2' N3' . . . 124.55(12) ?
C2' C21' C22' . . . 120.01(13) ?
C2' C21' C26' . . . 120.44(12) ?
C22' C21' C26' . . . 119.55(13) ?
C21' C22' C23' . . . 120.01(14) ?
C21' C22' H22' . . . 119.7(11) ?
C23' C22' H22' . . . 120.3(11) ?
C22' C23' C24' . . . 120.01(15) ?
C22' C23' H23' . . . 121.1(12) ?
C24' C23' H23' . . . 118.8(12) ?
C23' C24' C25' . . . 120.26(17) ?
C23' C24' H24' . . . 123.9(15) ?
C25' C24' H24' . . . 115.8(15) ?
C24' C25' C26' . . . 120.10(16) ?
C24' C25' H25' . . . 123.3(16) ?
C26' C25' H25' . . . 116.4(16) ?
C21' C26' C25' . . . 120.05(14) ?
C21' C26' H26' . . . 116.7(14) ?
C25' C26' H26' . . . 123.1(14) ?
Cu N3' C2' . . . 133.80(9) ?
Cu N3' C4' . . . 113.62(9) ?
C2' N3' C4' . . . 112.43(11) ?
C4 C4' N3' . . . 114.84(11) ?
C4 C4' C5' . . . 130.88(13) ?
N3' C4' C5' . . . 114.08(12) ?
S1' C5' C4' . . . 109.96(11) ?
S1' C5' H5' . . . 122.3(11) ?
C4' C5' H5' . . . 127.1(11) ?
O11 N1 O12 . . . 118.35(12) ?
O11 N1 O13 . . . 119.61(13) ?
O12 N1 O13 . . . 122.03(13) ?
Cu O11 N1 . . . 102.41(8) ?
Cu O12 N1 . . . 81.84(8) ?
O21 N2 O22 . . . 116.46(13) ?
O21 N2 O23 . . . 118.88(13) ?
O22 N2 O23 . . . 124.66(15) ?
Cu O21 N2 . . . 103.99(8) ?
Cu O22 N2 . . . 82.32(9) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter YES for value to be published
? ? ? ? ? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag #<< enter YES for value to be published
? ? ? ? ? ? ? ? ? ? ?
#--------------------------------------------------------------------------
# Special items requested by author for inclusion in paper
#--------------------------------------------------------------------------
loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_defn
? ?
#--------------------------------------------------------------------------
# Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens ?
_geom_special_details ?
_cell_special_details
; ?
;
_exptl_special_details
; ?
;
_diffrn_special_details
; ?
;
_chemical_compound_source ?
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_formula_analytical ?
_chemical_formula_structural ?
_exptl_crystal_F_000 1028
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
_reflns_limit_h_min 0
_reflns_limit_h_max 14
_reflns_limit_k_min 0
_reflns_limit_k_max 19
_reflns_limit_l_min -35
_reflns_limit_l_max 35
_reflns_number_observed ?
_reflns_d_resolution_high .583
_reflns_d_resolution_low 10.308
_diffrn_reflns_av_sigmaI/netI .077
_diffrn_reflns_theta_min 1.97
_diffrn_reflns_reduction_process ?
_diffrn_ambient_temperature 150
_diffrn_radiation_source 'sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_detector 'CCD area detector'
_refine_ls_extinction_expression ?
_refine_ls_matrix_type full
_refine_ls_number_restraints 0
_refine_ls_number_constraints 0
_refine_ls_R_factor_all .057
_refine_ls_wR_factor_all .045
_refine_ls_goodness_of_fit_all .961
_refine_ls_shift/su_mean .0002
#==========================================================================
# Structure Factor lists should be submitted as separate files
#==========================================================================
#data_<structure> # but for xtal use the refln data is needed in same block
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_meas
_refln_F_calc
_refln_F_sigma
_refln_F_squared_meas
_refln_F_squared_calc
_refln_F_squared_sigma
_refln_observed_status
_refln_F_meas_friedel
_refln_F_sigma_friedel
_refln_F_squared_meas_friedel
_refln_F_squared_sigma_friedel
? ? ? ? ? ? ? ? ? ? ? ? ? ?
#-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end