LMucko/crystallography-open-database huggingface dataset:
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne Complexes
Toshiyuki Oshiki; Organometallics  (2003) –; doi:

data_4060685
_publ_section_title
;
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne
Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C12 H26 Cl3 N2 Ta '
_chemical_formula_sum            'C12 H26 Cl3 N2 Ta'
_chemical_formula_weight         485.66
_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
_cell_angle_beta                 93.92(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.75(1)
_cell_length_b                   14.13(1)
_cell_length_c                   15.93(2)
_cell_measurement_temperature    295.2
_cell_volume                     1739(3)
_exptl_crystal_density_diffrn    1.854
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H26 Cl3 N2 Ta '
_cod_database_code               4060685
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne Complexes
Toshiyuki Oshiki; Organometallics  (2003) –; doi:

data_4060686
_publ_section_title
;
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne
Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C30 H78 Cl Li N3 O3 Si6 Yb'
_chemical_formula_weight         912.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.0333(8)
_cell_length_b                   16.3725(6)
_cell_length_c                   27.4177(15)
_cell_measurement_temperature    293(2)
_cell_volume                     11236.2(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.079
_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      'I 2/a'
_cod_database_code               4060686
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne Complexes
Toshiyuki Oshiki; Organometallics  (2003) –; doi:

data_4060687
_publ_section_title
;
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne
Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C38 H62 N4 Si2 Yb'
_chemical_formula_weight         804.14
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.296(7)
_cell_length_b                   23.296(7)
_cell_length_c                   14.964(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8121(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.315
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               4060687
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne Complexes
Toshiyuki Oshiki; Organometallics  (2003) –; doi:

data_4060688
_publ_section_title
;
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne
Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C32 H48 N2 Si2 Yb'
_chemical_formula_weight         689.94
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.2358(10)
_cell_length_b                   21.2358(10)
_cell_length_c                   15.8385(11)
_cell_measurement_temperature    293(2)
_cell_volume                     7142.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.283
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               4060688
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne Complexes
Toshiyuki Oshiki; Organometallics  (2003) –; doi:

data_4060689
_publ_section_title
;
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne
Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C26 H32 N2 Yb'
_chemical_formula_weight         545.58
_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                 118.67
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.32110(10)
_cell_length_b                   8.53030(10)
_cell_length_c                   17.29840(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2242.51(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.616
_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/c'
_cod_database_code               4060689
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne Complexe
Toshiyuki Oshiki; Organometallics  (2003) –; doi:

data_4060690
_publ_section_title
;
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne
Complexe
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C52 H68 N2 Si4 Yb2'
_chemical_formula_weight         1179.52
_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                 91.9080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.62030(10)
_cell_length_b                   21.2833(2)
_cell_length_c                   23.1279(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5224.82(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.499
_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/c'
_cod_database_code               4060690
; Organometallics  (2003) –; doi:

data_4060691
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C22 H20 I2 N2 O8 Pd, C H2 Cl2'
_chemical_formula_sum            'C23 H22 Cl2 I2 N2 O8 Pd'
_chemical_formula_weight         885.55
_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                100.129(6)
_cell_angle_beta                 91.264(8)
_cell_angle_gamma                112.304(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8078(8)
_cell_length_b                   9.8873(4)
_cell_length_c                   16.573(2)
_cell_measurement_temperature    150
_cell_volume                     1456.7(2)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    2.019
_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               4060691
; Organometallics  (2003) –; doi:

data_4060692
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C44 H44 N3 O8 Pd, C F3 O3 S'
_chemical_formula_sum            'C45 H44 F3 N3 O11 Pd S'
_chemical_formula_weight         998.32
_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
_cell_angle_beta                 93.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.146(3)
_cell_length_b                   19.410(4)
_cell_length_c                   17.854(3)
_cell_measurement_temperature    150
_cell_volume                     4549.1(16)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.458
_refine_diff_density_rms         0.109
_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/c'
_cod_database_code               4060692
Unsymmetrical 9-Borafluorenes via Low Temperature C-H Activation of m- Terphenyl-boranes
Rudolf J. Wehmschulte; Armando A. Diaz; Masood A. Khan; Organometallics  (2003) –; doi:

data_4060693
_publ_section_title
;
Unsymmetrical 9-Borafluorenes via Low Temperature C-H Activation of m-
Terphenyl-boranes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C48 H50 N8 P2'
_chemical_formula_weight         800.90
_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                90.00
_cell_angle_beta                 101.555(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.874(3)
_cell_length_b                   10.767(3)
_cell_length_c                   18.868(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2164.2(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.229
_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               4060693
Unsymmetrical 9-Borafluorenes via Low Temperature C-H Activation of m- Terphenyl-boranes
Rudolf J. Wehmschulte; Armando A. Diaz; Masood A. Khan; Organometallics  (2003) –; doi:

data_4060694
_publ_section_title
;
Unsymmetrical 9-Borafluorenes via Low Temperature C-H Activation of m-
Terphenyl-boranes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C40 H38 B2'
_chemical_formula_weight         540.32
_chemical_name_common            '[2,6-(2-MeC6H4)2C6H3BH(m-H)]2'
_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                77.854(12)
_cell_angle_beta                 88.050(9)
_cell_angle_gamma                86.787(12)
_cell_formula_units_Z            2
_cell_length_a                   11.2756(14)
_cell_length_b                   11.298(2)
_cell_length_c                   12.691(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1577.7(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.137
_refine_ls_R_factor_obs          0.0580
_refine_ls_wR_factor_obs         0.1236
_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               4060694
; Organometallics  (2003) –; doi:

data_4060695
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         C60H76BLiO2
_chemical_formula_sum            'C60 H76 B Li O2'
_chemical_formula_weight         846.96
_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                   12.3136(8)
_cell_length_b                   15.1506(10)
_cell_length_c                   27.4491(18)
_cell_measurement_temperature    103(2)
_cell_volume                     5120.9(6)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.099
_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 
;
_cod_database_code               4060695
; Organometallics  (2003) –; doi:

data_4060696
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         ' C40 H41 O5 P3 W2 2+, (C32 H12 B1 F24)2 2- '
_chemical_formula_sum            'C104 H65 B2 F48 O5 P3 W2'
_chemical_formula_weight         2788.8
_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                76.34(3)
_cell_angle_beta                 78.87(2)
_cell_angle_gamma                74.40(3)
_cell_formula_units_Z            2
_cell_length_a                   13.226(3)
_cell_length_b                   15.715(9)
_cell_length_c                   28.727(7)
_cell_measurement_temperature    295
_cell_volume                     5534(5)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.67
_refine_ls_R_factor_obs          0.0720
_refine_ls_wR_factor_obs         0.0851
_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 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '295K' was changed to '295' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '295K' was changed
to '295' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        ' C104 H65 B2 F48 O5 P3 W2'
_cod_database_code               4060696
; Organometallics  (2003) –; doi:

data_4060697
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C19 H19 F6 Fe N2 P'
_chemical_formula_weight         476.18
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.445(2)
_cell_length_b                   19.445(2)
_cell_length_c                   10.489(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3966.0(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.595
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 42/n'
_cod_database_code               4060697
; Organometallics  (2003) –; doi:

data_4060698
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C20 H21 F6 Fe N2 O P'
_chemical_formula_weight         506.21
_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                 98.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.818(1)
_cell_length_b                   17.663(4)
_cell_length_c                   17.828(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2124.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.582
_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/c'
_cod_database_code               4060698
; Organometallics  (2003) –; doi:

data_4060699
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C45 H56 N4 O2 Ru'
_chemical_formula_weight         786.00
_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                90.00
_cell_angle_beta                 91.8390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7320(2)
_cell_length_b                   17.8590(3)
_cell_length_c                   15.6780(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4122.74(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.265
_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      'C 2/c'
_cod_database_code               4060699
; Organometallics  (2003) –; doi:

data_4060700
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C43 H52 N4 O2 Ru'
_chemical_formula_weight         757.96
_space_group_IT_number           61
_symmetry_cell_setting           monoclinic
_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                   17.1940(2)
_cell_length_b                   19.3610(2)
_cell_length_c                   23.1920(2)
_cell_measurement_temperature    150(2)
_cell_volume                     7720.46(14)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.304
_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_database_code               4060700
; Organometallics  (2003) –; doi:

data_4060701
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C44 H50 N4 O3 Ru'
_chemical_formula_weight         783.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.802(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6240(2)
_cell_length_b                   10.78800(10)
_cell_length_c                   20.8450(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3964.60(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.313
_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/a'
_cod_database_code               4060701