LMucko/crystallography-open-database huggingface dataset:
Madurahydroxylactone
Paulus, E.F.; Dornberger, K.; Werner, W.; Fenske, D.; Acta Crystallographica Section C 50 (1994) 2064–2067; doi:10.1107/S0108270194003185

data_2010337
_publ_section_title
;
 Madurahydroxylactone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2064
_journal_page_last               2067
_journal_paper_doi               10.1107/S0108270194003185
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H18 O10,C2 H3 N1'
_chemical_formula_sum            'C28 H21 N O10'
_chemical_formula_weight         531.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 103.95(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.849(3)
_cell_length_b                   12.675(3)
_cell_length_c                   15.076(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      2.3
_cell_volume                     2382.9(11)
_diffrn_measurement_device       'One circle with image plate (Stoe)'
_diffrn_measurement_method       XX
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.148
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31701
_diffrn_reflns_theta_max         25.8
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.43
_refine_ls_goodness_of_fit_obs   2.22
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4207
_refine_ls_R_factor_obs          0.149
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.120
_reflns_number_observed          4201
_reflns_number_total             4211
_reflns_observed_criterion       F>\s(F)
_cod_data_source_file            se1045.cif
_cod_data_source_block           se1045a
_cod_original_cell_volume        2382.9
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C28 H21 N1 O10'
_cod_database_code               2010337
Lead Diselenite
Koskenlinna, Markus; Valkonen, Jussi; Acta Crystallographica Section C 51 (1995) 01–03; doi:

data_2010348
_publ_section_title
;
Lead Diselenite
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              01
_journal_page_last               03
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Pb2 Se2 O5'
_chemical_formula_structural     'Pb (Se2 O5)'
_chemical_formula_sum            'O5 Pb Se2'
_chemical_formula_weight         445.11
_chemical_name_common            'Lead diselenite'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5150(10)
_cell_length_b                   9.503(3)
_cell_length_c                   11.618(2)
_cell_measurement_temperature    295
_cell_volume                     498.5(2)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    5.93
_refine_ls_R_factor_obs          .034
_refine_ls_wR_factor_obs         .043
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010348
2,4,6-Trihexyl-1,3,5-trithiane
Veldman, Nora; Spek, Anthony L.; Edema, Jilles J.H.; Kellogg, Richard M.; Acta Crystallographica Section C 51 (1995) 88–91; doi:

data_2010349
_publ_section_title
;
2,4,6-Trihexyl-1,3,5-trithiane
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              88
_journal_page_last               91
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C21 H42 S3'
_chemical_formula_sum            'C21 H42 S3'
_chemical_formula_weight         390.76
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.297(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0105(12)
_cell_length_b                   4.2413(3)
_cell_length_c                   30.660(2)
_cell_measurement_temperature    150
_cell_volume                     2338.2(3)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.110
_refine_ls_R_factor_obs          0.0694
_refine_ls_wR_factor_obs         0.1286
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010349
_cod_duplicate_entry 2002902
Cyclohexanecarbohydroxamic Acid
Larsen, Ingrid Kjøller; Trickey, Peter; Acta Crystallographica Section C 51 (1995) 125–127; doi:

data_2010350
_publ_section_title
;
Cyclohexanecarbohydroxamic Acid
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              125
_journal_page_last               127
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H13 N O2'
_chemical_formula_weight         143.18
_chemical_temperature_decomposition 389.5(15)
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.044(3)
_cell_length_b                   6.847(2)
_cell_length_c                   9.465(4)
_cell_measurement_temperature    294(2)
_cell_volume                     836.1(5)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.137
_refine_ls_R_factor_obs          0.0546
_refine_ls_wR_factor_obs         0.1446
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '388-391K (decomp.)'. The value was changed to '389.5(15)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2010350
_cod_duplicate_entry 2002903
Homochiral Methyl (2R,3S)-2-Chloro-3-bromo-3-phenylpropanoate
Shaw, Joanne P.; Tan, Eng Wui; Blackman, Allan G.; Acta Crystallographica Section C 51 (1995) 134–135; doi:

data_2010351
_publ_section_title
;
Homochiral Methyl (2R,3S)-2-Chloro-3-bromo-3-phenylpropanoate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              134
_journal_page_last               135
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H10 Br Cl O2'
_chemical_formula_weight         277.53
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.677(2)
_cell_length_b                   9.438(2)
_cell_length_c                   13.504(3)
_cell_measurement_temperature    130(2)
_cell_volume                     1098.9(4)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.678
_refine_ls_R_factor_obs          0.0401
_refine_ls_wR_factor_obs         0.1064
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010351
(1'R,2S,3R)-2-Hydroxy-2-(1-hydroxyethyl)-3-methyl-γ-butyrolactone
Kopf, Jürgen; Schulz, Stefan; Acta Crystallographica Section C 51 (1995) 84–86; doi:

data_2010352
_publ_section_title
;
(1'R,2S,3R)-2-Hydroxy-2-(1-hydroxyethyl)-3-methyl-\g-butyrolactone
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              84
_journal_page_last               86
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H12 O4'
_chemical_formula_weight         160.17
_chemical_melting_point          327.5(5)
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.970(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.783(2)
_cell_length_b                   5.4580(10)
_cell_length_c                   9.5860(10)
_cell_measurement_temperature    173.0(10)
_cell_volume                     797.7(2)
_diffrn_ambient_temperature      173.0(10)
_exptl_crystal_density_diffrn    1.334
_refine_ls_R_factor_obs          0.0831
_refine_ls_wR_factor_obs         0.2126
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '327-328 K' was changed to '327.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2010352
_cod_duplicate_entry 2002905
5-Ethyl-2'-deoxycytidine, C~11~H~17~N~3~O~4~
Napper, Scott; Stuart, Allan L.; Kumar, Sashi V.P.; Gupta, V. Sagar; Delbaere, Louis T.J.; Acta Crystallographica Section C 51 (1995) 96–98; doi:

data_2010359
_publ_section_title
;
5-Ethyl-2'-deoxycytidine, C~11~H~17~N~3~O~4~
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              96
_journal_page_last               98
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C11 H17 N3 O4 '
_chemical_formula_sum            'C11 H17 N3 O4'
_chemical_formula_weight         255.27
_chemical_name_common            EtdCyd
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.600(3)
_cell_length_b                   10.0410(10)
_cell_length_c                   24.8350(3)
_cell_measurement_temperature    123
_cell_volume                     1147.1(8)
_diffrn_ambient_temperature      123.15
_exptl_crystal_density_diffrn    1.478
_refine_ls_R_factor_obs          0.054
_refine_ls_wR_factor_obs         0.052
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '-150 C' was changed to '123.15'
- it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C11 H17 N3 O4 '
_cod_database_code               2010359
_cod_duplicate_entry 2002941
7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
Jasinski, Jerry P.; Woudenberg, Richard C.; Acta Crystallographica Section C 51 (1995) 107–109; doi:

data_2010361
_publ_section_title
;
 7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              107
_journal_page_last               109
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H15 N1 O2'
_chemical_formula_sum            'C14 H15 N O2'
_chemical_formula_weight         229.28
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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            8
_cell_length_a                   21.937(8)
_cell_length_b                   15.327(3)
_cell_length_c                   6.9240(10)
_cell_measurement_temperature    296
_cell_volume                     2328(2)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.308
_refine_ls_R_factor_obs          0.045
_refine_ls_wR_factor_obs         0.054
_cod_original_formula_sum        'C14 H15 N1 O2'
_cod_database_code               2010361
_cod_duplicate_entry 2002969
7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
Jasinski, Jerry P.; Woudenberg, Richard C.; Acta Crystallographica Section C 51 (1995) 107–109; doi:

data_2010362
_publ_section_title
;
 7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              107
_journal_page_last               109
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H15 N1 O2'
_chemical_formula_sum            'C14 H15 N O2'
_chemical_formula_weight         229.28
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.779(2)
_cell_length_b                   22.042(5)
_cell_length_c                   6.043(2)
_cell_measurement_temperature    296
_cell_volume                     1169.3(8)
_diffrn_ambient_temperature      23.0
_exptl_crystal_density_diffrn    1.302
_refine_ls_R_factor_obs          0.037
_refine_ls_wR_factor_obs         0.043
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 32 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C14 H15 N1 O2'
_cod_database_code               2010362
_cod_duplicate_entry 2002970
Lithium Perbromate Monohydrate at 296 and 173 K
Blackburn, Anthony C.; Gerkin, Roger E.; Acta Crystallographica Section C 51 (1995) 03–07; doi:

data_2010363
_publ_section_title
;
Lithium Perbromate Monohydrate at 296 and 173 K
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              03
_journal_page_last               07
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Li1 Br1 O4 , H2 O1'
_chemical_formula_sum            'Br H2 Li O5'
_chemical_formula_weight         168.86
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 111.990(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.6390(10)
_cell_length_b                   5.5230(10)
_cell_length_c                   10.7220(10)
_cell_measurement_temperature    296
_cell_volume                     803.8(2)
_exptl_crystal_density_diffrn    2.790
_refine_ls_R_factor_obs          0.024
_refine_ls_wR_factor_obs         0.030
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H2 Br1 Li1 O5'
_cod_database_code               2010363
Lithium Perbromate Monohydrate at 296 and 173 K
Blackburn, Anthony C.; Gerkin, Roger E.; Acta Crystallographica Section C 51 (1995) 03–07; doi:

data_2010364
_publ_section_title
;
Lithium Perbromate Monohydrate at 296 and 173 K
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              03
_journal_page_last               07
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Li1 Br1 O4 , H2 O1'
_chemical_formula_sum            'Br H2 Li O5'
_chemical_formula_weight         168.86
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 111.930(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.551(3)
_cell_length_b                   5.5040(10)
_cell_length_c                   10.6410(10)
_cell_measurement_temperature    173
_cell_volume                     790.5(2)
_exptl_crystal_density_diffrn    2.838
_refine_ls_R_factor_obs          0.022
_refine_ls_wR_factor_obs         0.031
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H2 Br1 Li1 O5'
_cod_database_code               2010364
A Revised Structure for Diethyl 5,11,17,23-Tetra-<i>tert</i>-butyl-26,28-bis(2-methoxyethoxy)calix[4]arene-25,27-bis(oxyacetate)
Marsh, R.E.; Acta Crystallographica Section C 51 (1995) 157–158; doi:10.1107/S0108270194004506

data_2010365
_publ_section_title
;A Revised Structure for Diethyl
 5,11,17,23-Tetra-<i>tert</i>-butyl-26,28-bis(2-methoxyethoxy)calix[4]arene-25,27-bis(oxyacetate)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              157
_journal_page_last               158
_journal_paper_doi               10.1107/S0108270194004506
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C58 H80 O10'
_symmetry_cell_setting           monoclinic
_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                 126.910(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   25.767(2)
_cell_length_b                   13.897(2)
_cell_length_c                   19.867(4)
_cell_volume                     5688.3(17)
_cod_data_source_file            cr1139.cif
_cod_data_source_block           cr1139a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010365
[{μ-C(OC~2~H~5~)}(CO)~4~Fe~2~C{(OC~2~H~5~)(<i>p</i>-CF~3~C~6~H~4~)(η-C~7~H~7~)}]
Chen, J.; Zheng, P-J.; Yu, Y.; Chen, J-B.; Acta Crystallographica Section C 51 (1995) 34–37; doi:10.1107/S0108270194000521

data_2010370
_publ_section_title
'[{\m-C(OC~2~H~5~)}(CO)~4~Fe~2~C{(OC~2~H~5~)(<i>p</i>-CF~3~C~6~H~4~)(\h-C~7~H~7~)}]'
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              34
_journal_page_last               37
_journal_paper_doi               10.1107/S0108270194000521
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H21 F3 Fe2 O6'
_chemical_formula_weight         574.12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 103.10(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.725(8)
_cell_length_b                   14.544(2)
_cell_length_c                   13.9500(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    289
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      10.8
_cell_volume                     4886(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5618
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.2447
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_correction_T_min  0.8642
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       'Shape ?'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.27
_refine_diff_density_min         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.26
_refine_ls_hydrogen_treatment    'some refxyz others noref'
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2094
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2094
_reflns_number_total             5224
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hl1042.cif
_cod_data_source_block           hl1042_structure_1_of_1
_cod_original_cell_volume        4886.2(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010370