LMucko/crystallography-open-database huggingface dataset:
Versatility of Cyclooctadiene Ligands in Iridium Chemistry and Catalysis
Martín, M.; Sola, E.; Torres, O.; Plou, P.; Oro, L.A.; Organometallics  (2003) –; doi:

data_4062494
_publ_section_title
;
 Versatility of Cyclooctadiene Ligands in Iridium Chemistry and Catalysis
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C16 H33 Ir N P2, B F4'
_chemical_formula_sum            'C16 H33 B F4 Ir N P2'
_chemical_formula_weight         580.38
_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                 90.7750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9665(8)
_cell_length_b                   12.3631(10)
_cell_length_c                   16.6245(14)
_cell_measurement_temperature    100(2)
_cell_volume                     2048.2(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.882
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062494
Versatility of Cyclooctadiene Ligands in Iridium Chemistry and Catalysis
Martín, M.; Sola, E.; Torres, O.; Plou, P.; Oro, L.A.; Organometallics  (2003) –; doi:

data_4062495
_publ_section_title
;
 Versatility of Cyclooctadiene Ligands in Iridium Chemistry and Catalysis
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C29 H36 Ir N P, B F4, C1.5 H3 O0.5'
_chemical_formula_sum            'C30.5 H39 B F4 Ir N O0.5 P'
_chemical_formula_weight         737.61
_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                 90.264(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.404(3)
_cell_length_b                   11.7355(11)
_cell_length_c                   32.244(3)
_cell_measurement_temperature    100(2)
_cell_volume                     12640(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.550
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30.50 H39 B F4 Ir N O0.50 P'
_cod_database_code               4062495
; Organometallics  (2003) –; doi:

data_4062496
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C22 H24 Cl2 Hg N2 O2 Se'
_chemical_formula_weight         698.88
_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                 106.010(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.589(2)
_cell_length_b                   10.5362(19)
_cell_length_c                   18.866(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2405.3(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.930
_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               4062496
; Organometallics  (2003) –; doi:

data_4062497
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C11 H12 Cl Hg N O'
_chemical_formula_weight         410.26
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.962(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2339(16)
_cell_length_b                   6.9091(8)
_cell_length_c                   8.6311(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1184.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.300
_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/m'
_cod_database_code               4062497
Reaction Modes of a Tetragermabutadiene: Cycloadditions versus Ge-Ge Bond Cleavages
Ramaker, Gerhard; Saak, Wolfgang; Haase, Detlev; Weidenbruch, Manfred; Organometallics 22 (2003) 5212–5216; doi:10.1021/om034123e

data_4062498
_publ_section_title
;
 Reaction Modes of a Tetragermabutadiene: Cycloadditions versus Ge-Ge Bond
 Cleavages
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5212
_journal_page_last               5216
_journal_paper_doi               10.1021/om034123e
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C100.5 H150 Ge4 Se'
_chemical_formula_weight         1727.52
_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                69.423(6)
_cell_angle_beta                 79.093(5)
_cell_angle_gamma                85.579(7)
_cell_formula_units_Z            2
_cell_length_a                   14.9502(7)
_cell_length_b                   17.0382(11)
_cell_length_c                   20.5480(9)
_cell_measurement_temperature    193(2)
_cell_volume                     4811.3(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.192
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-11
;
_cod_original_formula_sum        'C100.50 H150 Ge4 Se'
_cod_database_code               4062498
Reaction Modes of a Tetragermabutadiene: Cycloadditions versus Ge-Ge Bond Cleavages
Ramaker, Gerhard; Saak, Wolfgang; Haase, Detlev; Weidenbruch, Manfred; Organometallics 22 (2003) 5212–5216; doi:10.1021/om034123e

data_4062499
_publ_section_title
;
 Reaction Modes of a Tetragermabutadiene: Cycloadditions versus Ge-Ge Bond
 Cleavages
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5212
_journal_page_last               5216
_journal_paper_doi               10.1021/om034123e
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C88 H124 Ge4 Te6'
_chemical_formula_weight         2237.83
_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            4
_cell_length_a                   17.5800(6)
_cell_length_b                   28.5040(14)
_cell_length_c                   18.3953(8)
_cell_measurement_temperature    193(2)
_cell_volume                     9217.9(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.613
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-11
;
_cod_database_code               4062499
; Organometallics  (2004) –; doi:10.1021/om030408f

data_4062500
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030408f
_journal_year                    2004
_chemical_formula_sum            'C21 H13 F14 Hg N3'
_chemical_formula_weight         773.93
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.814(4)
_cell_length_b                   20.590(4)
_cell_length_c                   13.184(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4835.7(17)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.126
_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               4062500
; Organometallics  (2004) –; doi:10.1021/om030508l

data_4062501
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030508l
_journal_year                    2004
_chemical_formula_moiety         'C24 H34 Si2'
_chemical_formula_sum            'C24 H34 Si2'
_chemical_formula_weight         378.70
_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                 94.20(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.004(3)
_cell_length_b                   11.918(4)
_cell_length_c                   24.909(4)
_cell_measurement_temperature    296.2
_cell_volume                     4738(1)
_exptl_crystal_density_diffrn    1.062
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062501
; Organometallics  (2004) –; doi:10.1021/om030554l

data_4062502
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030554l
_journal_year                    2004
_chemical_formula_sum            'C35 H53 N4 Na Ti3'
_chemical_formula_weight         696.5
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 103.690(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   18.382(5)
_cell_length_b                   18.604(5)
_cell_length_c                   11.582(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3848(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.202
_refine_diff_density_rms         0.114
_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/m'
_cod_database_code               4062502
; Organometallics  (2004) –; doi:10.1021/om030554l

data_4062503
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030554l
_journal_year                    2004
_chemical_formula_moiety         'C42 H61 N4 Ti3 Tl1'
_chemical_formula_sum            'C42 H61 N4 Ti3 Tl'
_chemical_formula_weight         970.02
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                96.030(10)
_cell_angle_beta                 92.12(2)
_cell_angle_gamma                105.450(10)
_cell_formula_units_Z            2
_cell_length_a                   11.225(4)
_cell_length_b                   11.820(3)
_cell_length_c                   17.235(5)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2186.9(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.473
_cod_database_code               4062503
; Organometallics  (2004) –; doi:10.1021/om030554l

data_4062504
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030554l
_journal_year                    2004
_chemical_formula_moiety         'C40 H58 N4 Ti3 Tl2'
_chemical_formula_structural     'TL2 TI3 N4 C40 H58'
_chemical_formula_sum            'C40 H58 N4 Ti3 Tl2'
_chemical_formula_weight         1147.34
_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                 105.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.445(3)
_cell_length_b                   12.943(3)
_cell_length_c                   24.060(5)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     4343.4(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.755
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062504
A Systematic Study of the Role of Ligand Structure in the Formation of Homobinuclear Rhodium Macrocycles Formed via the Weak-Link Approach
Holliday, Bradley J.; Ulmann, Pirmin A.; Mirkin, Chad A.; Stern, Charlotte L.; Zakharov, Lev N.; Rheingold, Arnold L.; Organometallics  (2004) –; doi:10.1021/om030611a

data_4062505
_publ_section_title
;
 A Systematic Study of the Role of Ligand Structure in the Formation
 of Homobinuclear Rhodium Macrocycles Formed via the Weak-Link
 Approach
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030611a
_journal_year                    2004
_chemical_formula_moiety
'C70 H68 O4 P4 Rh2, 2(B F4), 0.5(C H2 Cl2), 0.5(C5 H12)'
_chemical_formula_sum            'C73 H68 B2 Cl F8 O4 P4 Rh2'
_chemical_formula_weight         1548.04
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.141(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.571(4)
_cell_length_b                   26.920(5)
_cell_length_c                   16.234(3)
_cell_measurement_temperature    153(2)
_cell_volume                     7989(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.287
_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 c'
_cod_database_code               4062505
A Systematic Study of the Role of Ligand Structure in the Formation of Homobinuclear Rhodium Macrocycles Formed via the Weak-Link Approach
Holliday, Bradley J.; Ulmann, Pirmin A.; Mirkin, Chad A.; Stern, Charlotte L.; Zakharov, Lev N.; Rheingold, Arnold L.; Organometallics  (2004) –; doi:10.1021/om030611a

data_4062506
_publ_section_title
;
 A Systematic Study of the Role of Ligand Structure in the Formation
 of Homobinuclear Rhodium Macrocycles Formed via the Weak-Link
 Approach
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030611a
_journal_year                    2004
_chemical_formula_moiety
'C72 H72 O4 P4 Rh2, 2(B F4), 2(C H2 Cl2), 5(C4 H10 O)'
_chemical_formula_sum            'C94 H126 B2 Cl4 F8 O9 P4 Rh2'
_chemical_formula_weight         2045.07
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 128.3320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0417(12)
_cell_length_b                   29.121(2)
_cell_length_c                   16.1785(8)
_cell_measurement_temperature    128(2)
_cell_volume                     8515.4(9)
_diffrn_ambient_temperature      128(2)
_exptl_crystal_density_diffrn    1.595
_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 c'
_cod_database_code               4062506
A Systematic Study of the Role of Ligand Structure in the Formation of Homobinuclear Rhodium Macrocycles Formed via the Weak-Link Approach
Holliday, Bradley J.; Ulmann, Pirmin A.; Mirkin, Chad A.; Stern, Charlotte L.; Zakharov, Lev N.; Rheingold, Arnold L.; Organometallics  (2004) –; doi:10.1021/om030611a

data_4062507
_publ_section_title
;
 A Systematic Study of the Role of Ligand Structure in the Formation
 of Homobinuclear Rhodium Macrocycles Formed via the Weak-Link
 Approach
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030611a
_journal_year                    2004
_chemical_formula_moiety
'C84 H96 O4 P4 Rh2, 2(B F4), 6(C H2 Cl2), C4 H10 O'
_chemical_formula_sum            'C94 H118 B2 Cl12 F8 O5 P4 Rh2'
_chemical_formula_weight         2256.72
_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                 94.6390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.097(2)
_cell_length_b                   14.5217(12)
_cell_length_c                   28.715(4)
_cell_measurement_temperature    150(2)
_cell_volume                     9599.7(17)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.561
_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               4062507
; Organometallics  (2004) –; doi:10.1021/om030631c

data_4062508
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030631c
_journal_year                    2004
_chemical_formula_sum            'C22 H42 Cl2 N P Zr'
_chemical_formula_weight         513.66
_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                 96.934(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.888(6)
_cell_length_b                   16.743(9)
_cell_length_c                   13.508(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2669(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.278
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062508
; Organometallics  (2004) –; doi:10.1021/om030631c

data_4062509
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030631c
_journal_year                    2004
_chemical_formula_sum            'C22 H37 Cl N P Zr'
_chemical_formula_weight         473.17
_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                   8.472(4)
_cell_length_b                   14.295(7)
_cell_length_c                   19.506(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2362(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.330
_cod_database_code               4062509
; Organometallics  (2004) –; doi:10.1021/om030631c

data_4062510
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030631c
_journal_year                    2004
_chemical_formula_sum            'C31 H46 N P Zr'
_chemical_formula_weight         554.88
_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                   11.354(6)
_cell_length_b                   15.765(8)
_cell_length_c                   16.780(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3004(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.227
_cod_database_code               4062510
; Organometallics  (2004) –; doi:10.1021/om030631c

data_4062511
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030631c
_journal_year                    2004
_chemical_formula_sum            'C36 H66 N2 P2 Zr'
_chemical_formula_weight         680.07
_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                 103.548(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.759(6)
_cell_length_b                   19.554(12)
_cell_length_c                   19.429(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3974(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.137
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062511