LMucko/crystallography-open-database huggingface dataset:
cis-trans-[{N~3~P~3~Cl~4~(C~6~H~5~)(PPh~2~)}Mn(CO)~2~(bipy) {P(OPh)~3~}]PF~6~. A Cationic Manganese–Carbonyl Complex with a Phosphazenylphosphine Ligand
Gabino A. Carriedo; Lucía Fernández; Paloma Gómez; Santiago García-Granda; Amador Menéndez Velázquez; Acta Crystallographica Section C 51 (1995) 20–23; doi:

data_2010373
_publ_section_title
;
cis-trans-[{N~3~P~3~Cl~4~(C~6~H~5~)(PPh~2~)}Mn(CO)~2~(bipy)
 {P(OPh)~3~}]PF~6~. A Cationic Manganese--Carbonyl Complex with a
Phosphazenylphosphine Ligand
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              20
_journal_page_last               23
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C48 H38 Cl4 F6 Mn N5 O5 P6'
_chemical_formula_weight         1261.39
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                97.68(4)
_cell_angle_beta                 99.34(3)
_cell_angle_gamma                93.11(2)
_cell_formula_units_Z            1
_cell_length_a                   10.563(2)
_cell_length_b                   10.603(3)
_cell_length_c                   12.250(3)
_cell_measurement_temperature    293
_cell_volume                     1337.6(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.566
_refine_ls_R_factor_obs          0.0442
_refine_ls_wR_factor_obs         0.1082
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2010373
_cod_duplicate_entry 2003168
Piperidine Nitroxide Radicals with Heterocyclic Ring Substituents. 4-Hydroxy-2,2,6,6-tetramethyl-4-(2-pyridylmethyl 1-oxide)piperidine 1-oxide
Olszak, Tomasz A.; Sobczynski, Piotr H.; Brzozowski, A. M.; Grabowski, M. J.; Gwozdzinski, Krzysztof; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 121–123; doi:10.1107/s0108270194007791

data_2010384
_publ_section_title
;
 Piperidine Nitroxide Radicals with Heterocyclic Ring Substituents.
 4-Hydroxy-2,2,6,6-tetramethyl-4-(2-pyridylmethyl 1-oxide)piperidine
 1-oxide
;
_journal_coden_ASTM              CSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              121
_journal_page_last               123
_journal_paper_doi               10.1107/s0108270194007791
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H23 N2 O3'
_chemical_formula_weight         279.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.620(10)
_cell_angle_beta                 91.34(2)
_cell_angle_gamma                102.2(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4000(10)
_cell_length_b                   10.7670(10)
_cell_length_c                   11.203(2)
_cell_measurement_temperature    295(2)
_cell_volume                     753.9(2)
_exptl_crystal_density_diffrn    1.2310(10)
_refine_ls_R_factor_obs          0.045
_refine_ls_wR_factor_obs         0.043
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-03-18

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'Room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010384
7,15,23-Triphenyl-25,26,27-triethylester-2,3,10,11,18,19-hexahomo-3,9,11-trioxacalix[3]arene in a Partial-Cone Conformation
Khrifi, Saad; Guelzim, Abdelhalim; Baert, Francois; Mussrabi, Mamoun; Asfari, Zouhair; Vicens, Jacques; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 153–157; doi:10.1107/s0108270194008036

data_2010405
_publ_section_title
;
 7,15,23-Triphenyl-25,26,27-triethylester-2,3,10,11,18,19-hexahomo-3,9,11-trioxacalix[3]arene
 in a Partial-Cone Conformation
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           PA1110
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              153
_journal_page_last               157
_journal_paper_doi               10.1107/s0108270194008036
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C54 H54 O12'
_chemical_formula_sum            'C54 H54 O12'
_chemical_formula_weight         859.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.02(5)
_cell_angle_beta                 80.85(4)
_cell_angle_gamma                70.91(6)
_cell_formula_units_Z            4
_cell_length_a                   16.150(6)
_cell_length_b                   16.842(9)
_cell_length_c                   19.599(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      16
_cell_volume                     4698
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71063
_exptl_absorpt_coefficient_mu    0.83
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_crystal_size_rad          ?
_refine_ls_R_factor_obs          0.059
_refine_ls_wR_factor_obs         0.059
_cod_duplicate_entry             2003172
_cod_depositor_comments
;
 Marked entry as a duplicate of entry 2003172.
 Copied multiple data items from entry 2003172.

 Antanas Vaitkus,
 2019-09-17
;
_cod_database_code               2010405
(-)-(SS)-α-Phenyl-2-(p-tolylsulfinyl)-3-furanmethanol
R. Retoux; L. Girodier; F. Rouessac; Acta Crystallographica Section C 51 (1995) 146–148; doi:

data_2010407
_publ_section_title
;
(-)-(SS)-\a-Phenyl-2-(p-tolylsulfinyl)-3-furanmethanol
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              146
_journal_page_last               148
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H16 O3 S'
_chemical_formula_weight         312.37
_chemical_melting_point          114
_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                 102.849(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2513(8)
_cell_length_b                   10.5006(13)
_cell_length_c                   9.3090(8)
_cell_measurement_temperature    293(2)
_cell_volume                     786.37(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.319
_refine_ls_R_factor_obs          0.0329
_refine_ls_wR_factor_obs         0.0912
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010407
Two Centrosymmetric Conjugated Nitrones of the Diazabutadiene System
Olszewski, Piotr K.; Stadnicka, Katarzyna; Acta Crystallographica Section C 51 (1995) 98–103; doi:

data_2010409
_publ_section_title
;
Two Centrosymmetric Conjugated Nitrones of the Diazabutadiene
System
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              98
_journal_page_last               103
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C21 H18 N2 O2'
_chemical_formula_structural     'C21 H18 N2 O2'
_chemical_formula_sum            'C21 H18 N2 O2'
_chemical_formula_weight         330.37
_chemical_melting_point          434.6(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.723(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6439(4)
_cell_length_b                   19.5142(7)
_cell_length_c                   10.5033(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1734.74(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.265
_refine_ls_R_factor_obs          0.0365
_refine_ls_wR_factor_obs         0.0925
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '161-162 deg C' was changed to
'434.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
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 21/c'
_cod_database_code               2010409
Two Centrosymmetric Conjugated Nitrones of the Diazabutadiene System
Olszewski, Piotr K.; Stadnicka, Katarzyna; Acta Crystallographica Section C 51 (1995) 98–103; doi:

data_2010410
_publ_section_title
;
Two Centrosymmetric Conjugated Nitrones of the Diazabutadiene
System
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              98
_journal_page_last               103
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C22 H21 N3 O'
_chemical_formula_structural     'C22 H21 N3 O'
_chemical_formula_sum            'C22 H21 N3 O'
_chemical_formula_weight         343.42
_chemical_melting_point          451.6(5)
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.989(3)
_cell_length_b                   9.6878(11)
_cell_length_c                   41.670(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3628.8(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.257
_refine_ls_R_factor_obs          0.0432
_refine_ls_wR_factor_obs         0.0852
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '178-179 deg C' was changed to
'451.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
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_database_code               2010410
(5S,SS)-7-Methyl-8-p-toluenesulfinyl-1,6-dioxaspiro[4.5]dec-7-ene
R. Retoux; P. Hayes; C. Maignan; Acta Crystallographica Section C 51 (1995) 93–94; doi:

data_2010411
_publ_section_title
;
(5S,SS)-7-Methyl-8-p-toluenesulfinyl-1,6-dioxaspiro[4.5]dec-7-ene
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              93
_journal_page_last               94
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H20 O3 S'
_chemical_formula_weight         292.37
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9680(14)
_cell_length_b                   8.1104(11)
_cell_length_c                   23.761(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1535.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.265
_refine_ls_R_factor_obs          0.0514
_refine_ls_wR_factor_obs         0.1337
_cod_database_code               2010411
The Diels-Alder Adduct of an Enantiopure 2-Sulfinyldiene and Maleimide: (1S,2R,3S,R~s~)-3-Methyl-5-p-toluenesulfinylcyclohex-4-en-1,2-dicarboximide
P. Gosselin; E. Bonfand; C. Maignan; R. Retoux; Acta Crystallographica Section C 51 (1995) 94–96; doi:

data_2010412
_publ_section_title
;
The Diels-Alder Adduct of an Enantiopure 2-Sulfinyldiene and Maleimide:
(1S,2R,3S,R~s~)-3-Methyl-5-p-toluenesulfinylcyclohex-4-en-1,2-dicarboximide
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              94
_journal_page_last               96
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H17 N O3 S'
_chemical_formula_sum            'C16 H17 N O3 S'
_chemical_formula_weight         303.37
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5143(7)
_cell_length_b                   11.8171(6)
_cell_length_c                   14.7520(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1484.3(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.358
_refine_ls_R_factor_obs          0.0419
_refine_ls_wR_factor_obs         0.1108
_cod_database_code               2010412
(3aS,3bR,6R,7aR)-2-Benzyl-1,2,3a,3b,4,7a-hexahydro-6-phenyl-3,5-dioxa- 2,6a-diazacyclopenta[a]pentalen-7-one
Chiaroni, Angèle; Deyine, Abdallah; Griffard-Brunet, Dominique; Langlois, Nicole; Riche, Claude; Acta Crystallographica Section C 51 (1995) 91–93; doi:

data_2010413
_publ_section_title
;
(3aS,3bR,6R,7aR)-2-Benzyl-1,2,3a,3b,4,7a-hexahydro-6-phenyl-3,5-dioxa-
2,6a-diazacyclopenta[a]pentalen-7-one
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              91
_journal_page_last               93
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H20 N2 O3'
_chemical_formula_sum            'C20 H20 N2 O3'
_chemical_formula_weight         336.39
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.607(2)
_cell_length_b                   10.954(3)
_cell_length_c                   27.452(15)
_cell_measurement_temperature    293
_cell_volume                     1686.1(11)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.33
_refine_ls_R_factor_obs          0.037
_refine_ls_wR_factor_obs         0.052
_cod_database_code               2010413
_cod_duplicate_entry 2003179
Diethyl Methano-C~60~-fullerene-61,61-dicarboxylate Chloroform Solvate at 193 K, C~67~H~10~O~4~.CHCl~3~
Paulus, E. F.; Bingel, C.; Acta Crystallographica Section C 51 (1995) 143–146; doi:

data_2010416
_publ_section_title
;
Diethyl Methano-C~60~-fullerene-61,61-dicarboxylate
Chloroform Solvate at 193 K,  C~67~H~10~O~4~.CHCl~3~
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              143
_journal_page_last               146
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C68 H11 Cl3 O4'
_chemical_formula_weight         998.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.965(6)
_cell_angle_beta                 104.131(7)
_cell_angle_gamma                90.482(8)
_cell_formula_units_Z            4
_cell_length_a                   13.6650(10)
_cell_length_b                   14.680(2)
_cell_length_c                   19.539(2)
_cell_measurement_temperature    193(2)
_cell_volume                     3784.9(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      1.72
_refine_ls_R_factor_obs          0.0450
_refine_ls_wR_factor_obs         0.1101
_cod_database_code               2010416
Securinine, an Alkaloid from Fluggea virosa
Luger, Peter; Weber, Manuela; Dung, Nguyen Xuan; Thanh Ky, Pham; Ke Long, Phan; Acta Crystallographica Section C 51 (1995) 127–129; doi:

data_2010417
_publ_section_title
;
Securinine, an Alkaloid from Fluggea virosa
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              127
_journal_page_last               129
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H15 N1 O2'
_chemical_formula_sum            'C13 H15 N O2'
_chemical_formula_weight         217.27
_chemical_melting_point          415.6(5)
_chemical_name_common            securinine
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                90.00(2)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   16.492(4)
_cell_length_b                   9.483(3)
_cell_length_c                   7.025(2)
_cell_measurement_temperature    293
_cell_volume                     1098.7(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.313
_refine_ls_R_factor_obs          .036
_refine_ls_wR_factor_obs         .026
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '142-143\%C' was changed to
'415.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
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_formula_sum        'C13 H15 N1 O2'
_cod_database_code               2010417
_cod_duplicate_entry 2003181
Silver Oxalate, Ag~2~C~2~O~4~
Dmitry Yu.Naumov; Alexander V.Virovets; Nina V.Podberezskaya; Elena V.Boldyreva; Acta Crystallographica Section C 51 (1995) 60–62; doi:

data_2010419
_publ_section_title
;
Silver Oxalate, Ag~2~C~2~O~4~
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              60
_journal_page_last               62
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C2 Ag2 O4'
_chemical_formula_structural     'Ag2 C2 O4'
_chemical_formula_sum            'C2 Ag2 O4'
_chemical_formula_weight         303.76
_chemical_name_common            'silver oxalate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.4603(5)
_cell_length_b                   6.1972(9)
_cell_length_c                   9.548(2)
_cell_measurement_temperature    300(2)
_cell_volume                     199.12(6)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    5.066
_refine_ls_R_factor_obs          0.0259
_refine_ls_wR_factor_obs         0.0519
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010419
_cod_duplicate_entry 2003182
6'-Diethylamino-2'-nitrospiro[isobenzofuran-1(3<i>H</i>),9'-[9<i>H</i>]xanthen]-3-one
Liu, X.-L.; Wang, J.-L.; Liu, J.-W.; Miao, F.-M.; Acta Crystallographica Section C 51 (1995) 324–326; doi:10.1107/S0108270194005949

data_2010421
_publ_section_title
6'-Diethylamino-2'-nitrospiro[isobenzofuran-1(3<i>H</i>),9'-[9<i>H</i>]xanthen]-3-one
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              324
_journal_page_last               326
_journal_paper_doi               10.1107/S0108270194005949
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C24 H20 N2 O5'
_chemical_formula_sum            'C24 H20 N2 O5'
_chemical_formula_weight         416.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                80.41(2)
_cell_angle_beta                 79.91(2)
_cell_angle_gamma                80.96(2)
_cell_formula_units_Z            2
_cell_length_a                   8.342(3)
_cell_length_b                   9.861(2)
_cell_length_c                   12.735(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1008.1(5)
_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  0.012
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2022
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.721
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1262
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1262
_reflns_number_total             1728
_reflns_observed_criterion       |F~o~|>3.0\s(|F~o~|)
_cod_data_source_file            ab1138.cif
_cod_data_source_block           ab1138_structure_1_of_1
_cod_database_code               2010421