LMucko/crystallography-open-database huggingface dataset:
Synthesis, crystal structure and magnetic properties of a new fluoride carbonate Ba~2~Co(CO~3~)~2~F~2~
Ben Ali, A.; Maisonneuve, V.; Kodjikian, S.; Smiri, L. S.; Leblanc, M.; Solid State Sciences 4 (2002) 503–506; doi:10.1016/S1293-2558(02)01274-8

data_1100120
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of a new
 fluoride carbonate Ba~2~Co(CO~3~)~2~F~2~
;
_journal_coden_ASTM              SSSCFJ
_journal_issue                   4
_journal_name_full               'Solid State Sciences'
_journal_page_first              503
_journal_page_last               506
_journal_paper_doi               10.1016/S1293-2558(02)01274-8
_journal_volume                  4
_journal_year                    2002
_chemical_formula_structural     'Ba2 Co (C O3)2 F2'
_chemical_formula_sum            'C2 Ba2 Co F2 O6'
_chemical_name_systematic        'Dibarium Cobalt Dicarbonate Difluoride'
_space_group_IT_number           61
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6226(6)
_cell_length_b                   11.494(2)
_cell_length_c                   9.021(2)
_cell_volume                     686.68
_refine_ls_R_factor_all          0.034
_cod_original_formula_sum        'C2 Ba2 Co1 F2 O6'
_cod_database_code               1100120
Synthesis and crystal structure of Ba Zn (C O3) F2; revision of the structure of Ba Mn (C O3) F2
Ben Ali, A.; Maisonneuve, V.; Smiri, L.S.; Leblanc, M.; Solid State Sciences 4 (2002) 891–894; doi:10.1016/S1293-2558(02)01339-0

data_1100121
_publ_section_title
;
Synthesis and crystal structure of Ba Zn (C O3) F2; revision of the
structure of Ba Mn (C O3) F2
;
_journal_coden_ASTM              SSSCFJ
_journal_issue                   7
_journal_name_full               'Solid State Sciences'
_journal_page_first              891
_journal_page_last               894
_journal_paper_doi               10.1016/S1293-2558(02)01339-0
_journal_volume                  4
_journal_year                    2002
_chemical_formula_structural     'Ba Mn (C O3) F2'
_chemical_formula_sum            'C Ba F2 Mn O3'
_chemical_name_systematic
;
Barium Manganese Carbonate Difluoride
;
_space_group_IT_number           176
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.9120(8)
_cell_length_b                   4.9120(8)
_cell_length_c                   9.919(1)
_cell_volume                     207.26
_refine_ls_R_factor_all          0.019
_cod_original_formula_sum        'C1 Ba1 F2 Mn1 O3'
_cod_database_code               1100121
Synthesis and crystal structure of Ba Zn (C O3) F2; revision of the structure of Ba Mn (C O3) F2
Ben Ali, A.; Maisonneuve, V.; Smiri, L.S.; Leblanc, M.; Solid State Sciences 4 (2002) 891–894; doi:10.1016/S1293-2558(02)01339-0

data_1100122
_publ_section_title
;
Synthesis and crystal structure of Ba Zn (C O3) F2; revision of the
structure of Ba Mn (C O3) F2
;
_journal_coden_ASTM              SSSCFJ
_journal_issue                   7
_journal_name_full               'Solid State Sciences'
_journal_page_first              891
_journal_page_last               894
_journal_paper_doi               10.1016/S1293-2558(02)01339-0
_journal_volume                  4
_journal_year                    2002
_chemical_formula_structural     'Ba Zn (C O3) F2'
_chemical_formula_sum            'C Ba F2 O3 Zn'
_chemical_name_systematic        'Barium Zinc Carbonate Difluoride'
_space_group_IT_number           176
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.8523(8)
_cell_length_b                   4.8523(8)
_cell_length_c                   9.854(1)
_cell_volume                     200.93
_refine_ls_R_factor_all          0.016
_cod_original_formula_sum        'C1 Ba1 F2 O3 Zn1'
_cod_database_code               1100122
A. Martel; V. Maisonneuve; E. Brown; G. Dujardin; Synthesis  (2003) 539–544; doi:10.1055/s-2003-37657

data_1100123
_journal_issue                   4
_journal_name_full               Synthesis
_journal_page_first              539
_journal_page_last               544
_journal_paper_doi               10.1055/s-2003-37657
_journal_year                    2003
_chemical_formula_moiety         'C21 H31 I1 O4'
_chemical_formula_sum            'C21 H31 I O4'
_chemical_melting_point          348.15
_chemical_name_systematic
;
(7R*,8R*,10R*)-(+-)-10-Benzyloxymethyl-8-t-butoxy-7-iodo-1-oxacyclodecan-2-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.7(2)
_cell_angle_beta                 90.51(4)
_cell_angle_gamma                93.21(7)
_cell_formula_units_Z            2
_cell_length_a                   6.150(3)
_cell_length_b                   12.32(5)
_cell_length_c                   14.549(14)
_cell_volume                     1100.073
_diffrn_ambient_temperature      293
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       needle
_refine_ls_R_factor_gt           0.1189
_refine_ls_wR_factor_gt          0.1189
_cod_original_formula_sum        'C21 H31 I1 O4'
_cod_database_code               1100123
The Structure of Hemimorphite (H2 Zn2 Si O5)
Ito, T; West, J; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 83 (1932) 1–8; doi:

data_1100125
_publ_section_title
;
The Structure of Hemimorphite (H2 Zn2 Si O5)
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              1
_journal_page_last               8
_journal_volume                  83
_journal_year                    1932
_chemical_compound_source        'from Altenberg, Harz, Germany'
_chemical_formula_structural     'Zn4 (O H)2 (H2 O) (Si2 O7)'
_chemical_formula_sum            'H4 O10 Si2 Zn4'
_chemical_name_mineral           Hemimorphite
_chemical_name_systematic        'Tetrazinc dihydroxide hydrate disilicate *'
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      44
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.38
_cell_length_b                   10.7
_cell_length_c                   5.11
_cell_volume                     458.2
_exptl_crystal_density_meas      3.45
_cod_duplicate_entry             1011257
_cod_database_code               1100125
K2 Zr3 O F12: microwave-assisted hydrothermal synthesis and powder diffraction study
Saada, M.A.; Hemon-Ribaud, A.; Maisonneuve, V.; Smiri, L.S.; Leblanc, M.; Acta Crystallographica E, Structure Reports Online 59 (2003) i131–i133; doi:10.1107/S1600536803018567

data_1100126
_publ_section_title
;
K2 Zr3 O F12: microwave-assisted hydrothermal synthesis and powder
diffraction study
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   9
_journal_name_full
'Acta Crystallographica E, Structure Reports Online'
_journal_page_first              i131
_journal_page_last               i133
_journal_paper_doi               10.1107/S1600536803018567
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     'K2 Zr3 O F12'
_chemical_formula_sum            'F12 K2 O Zr3'
_chemical_name_systematic
;
Dipotassium Trizirconium Oxide Dodecafluoride
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   7.6887(3)
_cell_length_b                   7.6887(3)
_cell_length_c                   28.870(1)
_cell_volume                     1478.03
_refine_ls_R_factor_all          0.057
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'F12 K2 O1 Zr3'
_cod_database_code               1100126
Phase stability regions in the (Na2 C O3) - (Yb F3) - (H2 O) system at 190 C. Crystal structures of two new fluoride carbonates, Na2 Yb (C O3)2 F and Na3 Yb (C O3)2 F2
Ben Ali, A.; Maisonneuve, V.; Leblanc, M.; Solid State Sciences 4 (2002) 1367–1375; doi:10.1016/S1293-2558(02)00024-9

data_1100127
_publ_section_title
;
Phase stability regions in the (Na2 C O3) - (Yb F3) - (H2 O) system
at 190 C. Crystal structures of two new fluoride carbonates, Na2 Yb
(C O3)2 F and Na3 Yb (C O3)2 F2
;
_journal_coden_ASTM              SSSCFJ
_journal_issue                   11-12
_journal_name_full               'Solid State Sciences'
_journal_page_first              1367
_journal_page_last               1375
_journal_paper_doi               10.1016/S1293-2558(02)00024-9
_journal_volume                  4
_journal_year                    2002
_chemical_formula_structural     'Na2 Yb (C O3)2 F'
_chemical_formula_sum            'C2 F Na2 O6 Yb'
_chemical_name_systematic
;
Disodium Ytterbium Dicarbonate Fluoride
;
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 95.64(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.440(6)
_cell_length_b                   6.1003(17)
_cell_length_c                   11.2366(14)
_cell_volume                     1189.67
_refine_ls_R_factor_all          0.034
_cod_original_formula_sum        'C2 F1 Na2 O6 Yb1'
_cod_database_code               1100127
Phase stability regions in the (Na2 C O3) - (Yb F3) - (H2 O) system at 190 C. Crystal structures of two new fluoride carbonates, Na2 Yb (C O3)2 F and Na3 Yb (C O3)2 F2
Ben Ali, A.; Maisonneuve, V.; Leblanc, M.; Solid State Sciences 4 (2002) 1367–1375; doi:10.1016/S1293-2558(02)00024-9

data_1100128
_publ_section_title
;
Phase stability regions in the (Na2 C O3) - (Yb F3) - (H2 O) system
at 190 C. Crystal structures of two new fluoride carbonates, Na2 Yb
(C O3)2 F and Na3 Yb (C O3)2 F2
;
_journal_coden_ASTM              SSSCFJ
_journal_issue                   11-12
_journal_name_full               'Solid State Sciences'
_journal_page_first              1367
_journal_page_last               1375
_journal_paper_doi               10.1016/S1293-2558(02)00024-9
_journal_volume                  4
_journal_year                    2002
_chemical_formula_structural     'Na3 Yb (C O3)2 F2'
_chemical_formula_sum            'C2 F2 Na3 O6 Yb'
_chemical_name_systematic
;
Trisodium Ytterbium Dicarbonate Difluoride
;
_space_group_IT_number           9
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 112.56(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   7.127(2)
_cell_length_b                   29.816(9)
_cell_length_c                   6.9280(4)
_cell_volume                     1359.54
_refine_ls_R_factor_all          0.074
_cod_original_formula_sum        'C2 F2 Na3 O6 Yb1'
_cod_database_code               1100128
Microwave-assisted synthesis, crystal structures and thermal behaviour of Na5 Y (C O3)4 and Na5 Yb (C O3)4 * 2(H2 O)
Awaleh, M.O.; Ben Ali, A.; Maisonneuve, V.; Leblanc, M.; Journal of Alloys Compd. 349 (2003) 114–120; doi:10.1016/S0925-8388(02)00910-6

data_1100129
_publ_section_title
;
Microwave-assisted synthesis, crystal structures and thermal
behaviour of Na5 Y (C O3)4 and Na5 Yb (C O3)4 * 2(H2 O)
;
_journal_coden_ASTM              JALCEU
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              114
_journal_page_last               120
_journal_paper_doi               10.1016/S0925-8388(02)00910-6
_journal_volume                  349
_journal_year                    2003
_chemical_formula_structural     'Na5 Y (C O3)4'
_chemical_formula_sum            'C4 Na5 O12 Y'
_chemical_name_systematic        'Pentasodium Yttrium Tetracarbonate'
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.209(3)
_cell_length_b                   10.085(4)
_cell_length_c                   8.783(4)
_cell_volume                     1081.41
_refine_ls_R_factor_all          0.065
_cod_original_formula_sum        'C4 Na5 O12 Y1'
_cod_database_code               1100129
Microwave-assisted synthesis, crystal structures and thermal behaviour of Na5 Y (C O3)4 and Na5 Yb (C O3)4 * 2(H2 O)
Awaleh, M.O.; Ben Ali, A.; Maisonneuve, V.; Leblanc, M.; Journal of Alloys Compd. 349 (2003) 114–120; doi:10.1016/S0925-8388(02)00910-6

data_1100130
_publ_section_title
;
Microwave-assisted synthesis, crystal structures and thermal
behaviour of Na5 Y (C O3)4 and Na5 Yb (C O3)4 * 2(H2 O)
;
_journal_coden_ASTM              JALCEU
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              114
_journal_page_last               120
_journal_paper_doi               10.1016/S0925-8388(02)00910-6
_journal_volume                  349
_journal_year                    2003
_chemical_formula_structural     'Na5 Yb (C O3)4 (H2 O)2'
_chemical_formula_sum            'C4 H4 Na5 O14 Yb'
_chemical_name_systematic
;
Pentasodium Ytterbium Tetracarbonate Dihydrate
;
_space_group_IT_number           114
_symmetry_Int_Tables_number      114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.593(2)
_cell_length_b                   7.593(2)
_cell_length_c                   11.528(8)
_cell_volume                     664.63
_refine_ls_R_factor_all          0.023
_cod_original_formula_sum        'C4 H4 Na5 O14 Yb1'
_cod_database_code               1100130
Crystal structure of Na Rb B4 O5 (O H)4 * 4(H2 O): comparison with other tetraborate hydrates
Ben Ali, A.; Smiri, L.; Maisonneuve, V.; Journal of Alloys and Compounds 322 (2001) 153–159; doi:10.1016/S0925-8388(01)01259-2

data_1100131
_publ_section_title
;
Crystal structure of Na Rb B4 O5 (O H)4 * 4(H2 O): comparison with
other tetraborate hydrates
;
_journal_coden_ASTM              JALCEU
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              153
_journal_page_last               159
_journal_paper_doi               10.1016/S0925-8388(01)01259-2
_journal_volume                  322
_journal_year                    2001
_chemical_formula_structural     'Na Rb (B4 O5 (O H)4) (H2 O)4'
_chemical_formula_sum            'B4 H12 Na O13 Rb'
_chemical_name_systematic
;
Sodium Rubidium Tetrahydroxopentaoxotetraborate Tetrahydrate
;
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.91(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1138(5)
_cell_length_b                   11.471(1)
_cell_length_c                   12.8233(9)
_cell_volume                     1192.85
_refine_ls_R_factor_all          0.045
_cod_original_formula_sum        'H12 B4 Na1 O13 Rb1'
_cod_database_code               1100131
data_1100132
_publ_contact_author_name        'Luca Lutterotti'
_chemical_formula_sum            'Ni Ti'
_chemical_name_common            austenite
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pm-3m
_audit_creation_date             'Mon Oct 12 15:11:53 PDT 1998'
_audit_creation_method           'Maud, version 1.9992'
_audit_update_record             'Last update Wed May 04 13:16:22 CEST 2005'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.015
_cell_length_b                   3.015
_cell_length_c                   3.015
_computing_structure_refinement  'Maud, version 1.9992'
_refine_ls_goodness_of_fit_all   0
_refine_ls_R_factor_all          0
_refine_ls_wR_factor_all         0
_cod_original_formula_sum        NiTi
_cod_database_code               1100132
High-temperature X-ray diffractometer
Spreadborough, J; Christian, J W; Journal of Scientific Instruments 36 (1959) 116–118; doi:10.1088/0950-7671/36/3/302

data_1100136
_publ_section_title              'High-temperature X-ray diffractometer'
_journal_name_full               'Journal of Scientific Instruments'
_journal_page_first              116
_journal_page_last               118
_journal_paper_doi               10.1088/0950-7671/36/3/302
_journal_volume                  36
_journal_year                    1959
_chemical_formula_structural     Ag
_chemical_formula_sum            Ag
_chemical_name_mineral           Silver
_chemical_name_systematic        'Silver - 3C'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0855(1)
_cell_length_b                   4.0855(1)
_cell_length_c                   4.0855(1)
_cell_volume                     68.2
_cod_database_code               1100136
High-temperature X-ray diffractometer
J. Spreadborough; J. W. Christian; Journal of Scientific Instruments 36 (1959) 116–118; doi:10.1088/0950-7671/36/3/302

data_1100138
_publ_section_title              'High-temperature X-ray diffractometer'
_journal_name_full               'Journal of Scientific Instruments'
_journal_page_first              116
_journal_page_last               118
_journal_paper_doi               10.1088/0950-7671/36/3/302
_journal_volume                  36
_journal_year                    1959
_chemical_formula_structural     Au
_chemical_formula_sum            Au
_chemical_name_mineral           Gold
_chemical_name_systematic        'Gold - 3C'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.07(1)
_cell_length_b                   4.07(1)
_cell_length_c                   4.07(1)
_cell_volume                     67.42
_cod_database_code               1100138
data_1100155
_chemical_formula_moiety         'C35 H46 Cl2 I N3 O2 Ni '
_chemical_formula_sum            'C35 H46 Cl2 I N3 Ni O2'
_chemical_formula_weight         797.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.82(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   12.78(2)
_cell_length_b                   17.04(3)
_cell_length_c                   19.13(5)
_cell_measurement_reflns_used    155
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      1.6
_cell_volume                     4027.5(14)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9608
_diffrn_measured_fraction_theta_max 0.8587
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51956
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         34.82
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.44
_refine_diff_density_min         -1.34
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     416
_refine_ls_number_reflns         9669
_refine_ls_R_factor_gt           0.1260
_refine_ls_shift/su_max          2.2830
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3740
_reflns_number_gt                24769
_reflns_number_total             51956
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C35 H46 Cl2 I N3 O2 Ni '
_cod_database_code               1100155