LMucko/crystallography-open-database huggingface dataset:
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060470
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C32 H47 F3 N2 O3 S Ti'
_chemical_formula_sum            'C32 H47 F3 N2 O3 S Ti'
_chemical_formula_weight         644.68
_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_H-M   'P -1'
_cell_angle_alpha                78.359(3)
_cell_angle_beta                 87.518(3)
_cell_angle_gamma                64.550(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1297(11)
_cell_length_b                   10.3411(12)
_cell_length_c                   19.701(2)
_cell_measurement_temperature    135(2)
_cell_volume                     1643.0(3)
_diffrn_ambient_temperature      135(2)
_exptl_crystal_density_diffrn    1.303
_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               4060470
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060471
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C34 H55 B N2 Ti'
_chemical_formula_sum            'C34 H55 B N2 Ti'
_chemical_formula_weight         550.51
_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                76.6260(10)
_cell_angle_beta                 89.1540(10)
_cell_angle_gamma                78.3890(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0020(3)
_cell_length_b                   11.0365(4)
_cell_length_c                   17.3981(6)
_cell_measurement_temperature    129(2)
_cell_volume                     1646.31(10)
_diffrn_ambient_temperature      129(2)
_exptl_crystal_density_diffrn    1.111
_cod_database_code               4060471
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060472
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C34 H51 I N2 Ti'
_chemical_formula_sum            'C34 H51 I N2 Ti'
_chemical_formula_weight         662.57
_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                102.356(2)
_cell_angle_beta                 92.035(3)
_cell_angle_gamma                99.780(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0907(10)
_cell_length_b                   11.0000(12)
_cell_length_c                   17.1493(18)
_cell_measurement_temperature    125(2)
_cell_volume                     1646.2(3)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.337
_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               4060472
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060473
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C29 H43 B N2 Ti'
_chemical_formula_sum            'C29 H43 B N2 Ti'
_chemical_formula_weight         478.36
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2679(19)
_cell_length_b                   10.2436(9)
_cell_length_c                   13.7096(14)
_cell_measurement_temperature    117(2)
_cell_volume                     2705.9(5)
_diffrn_ambient_temperature      117(2)
_exptl_crystal_density_diffrn    1.174
_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               4060473
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060474
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C30 H39 F3 N2 O3 S Ti'
_chemical_formula_sum            'C30 H39 F3 N2 O3 S Ti'
_chemical_formula_weight         612.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 91.7200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2570(5)
_cell_length_b                   17.9054(9)
_cell_length_c                   18.0970(9)
_cell_measurement_temperature    136(2)
_cell_volume                     2998.2(3)
_diffrn_ambient_temperature      136(2)
_exptl_crystal_density_diffrn    1.357
_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               4060474
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060475
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety
'C71 H102 F3 N4 O7 S Ti2 1+, C F3 O3 S 1-, 3(C H2 Cl2)'
_chemical_formula_sum            'C75 H108 Cl6 F6 N4 O10 S2 Ti2'
_chemical_formula_weight         1712.27
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 90.107(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3069(17)
_cell_length_b                   25.734(3)
_cell_length_c                   23.411(3)
_cell_measurement_temperature    120(2)
_cell_volume                     8619.2(17)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.320
_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               4060475
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060476
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety
'C87 H102 F3 N4 O7 S Ti2 1+, C F3 O3 S 1-, 4(C H2 Cl2)'
_chemical_formula_sum            'C92 H110 Cl8 F6 N4 O10 S2 Ti2'
_chemical_formula_weight         1989.36
_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_H-M   'P -1'
_cell_angle_alpha                76.698(2)
_cell_angle_beta                 74.432(2)
_cell_angle_gamma                76.658(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9519(13)
_cell_length_b                   14.7843(13)
_cell_length_c                   24.856(2)
_cell_measurement_temperature    117(2)
_cell_volume                     4727.7(7)
_diffrn_ambient_temperature      117(2)
_exptl_crystal_density_diffrn    1.397
_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               4060476
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060477
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C42 H56 F3 N3 O3 S2 Ti'
_chemical_formula_sum            'C42 H56 F3 N3 O3 S2 Ti'
_chemical_formula_weight         819.92
_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_H-M   'P -1'
_cell_angle_alpha                91.3630(10)
_cell_angle_beta                 94.1310(10)
_cell_angle_gamma                109.0290(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6619(4)
_cell_length_b                   12.7780(4)
_cell_length_c                   16.7565(6)
_cell_measurement_temperature    132(2)
_cell_volume                     2149.80(13)
_diffrn_ambient_temperature      132(2)
_exptl_crystal_density_diffrn    1.267
_cod_database_code               4060477
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060478
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C46 H64 F3 N3 O3 S Ti, C4 H10 O'
_chemical_formula_sum            'C50 H74 F3 N3 O4 S Ti'
_chemical_formula_weight         918.08
_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_H-M   'P -1'
_cell_angle_alpha                77.585(3)
_cell_angle_beta                 75.257(3)
_cell_angle_gamma                81.809(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1524(15)
_cell_length_b                   12.2081(15)
_cell_length_c                   18.140(2)
_cell_measurement_temperature    136(2)
_cell_volume                     2530.8(5)
_diffrn_ambient_temperature      136(2)
_exptl_crystal_density_diffrn    1.205
_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               4060478
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060479
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C40 H60 F3 N3 O3 S Ti, C5 H12'
_chemical_formula_sum            'C45 H72 F3 N3 O3 S Ti'
_chemical_formula_weight         840.02
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.600(4)
_cell_angle_beta                 82.003(4)
_cell_angle_gamma                89.976(4)
_cell_formula_units_Z            4
_cell_length_a                   15.851(3)
_cell_length_b                   16.400(3)
_cell_length_c                   18.475(3)
_cell_measurement_temperature    136(2)
_cell_volume                     4751.7(15)
_diffrn_ambient_temperature      136(2)
_exptl_crystal_density_diffrn    1.174
_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               4060479
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060480
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C48 H61 F3 N4 O3 S Ti'
_chemical_formula_sum            'C48 H61 F3 N4 O3 S Ti'
_chemical_formula_weight         878.97
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 98.5370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7640(4)
_cell_length_b                   17.7911(6)
_cell_length_c                   20.8737(7)
_cell_measurement_temperature    137(2)
_cell_volume                     4687.6(3)
_diffrn_ambient_temperature      137(2)
_exptl_crystal_density_diffrn    1.245
_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               4060480
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060481
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C45 H66 F3 N3 O3 S Ti, C5 H12'
_chemical_formula_sum            'C50 H78 F3 N3 O3 S Ti'
_chemical_formula_weight         906.11
_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_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                   14.4433(8)
_cell_length_b                   17.8416(10)
_cell_length_c                   19.2321(11)
_cell_measurement_temperature    136(2)
_cell_volume                     4956.0(5)
_diffrn_ambient_temperature      136(2)
_exptl_crystal_density_diffrn    1.214
_cod_database_code               4060481
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060482
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C35 H53 Cl2 N2 Ti'
_chemical_formula_sum            'C35 H53 Cl2 N2 Ti'
_chemical_formula_weight         620.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 103.587(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5273(17)
_cell_length_b                   18.0577(19)
_cell_length_c                   11.9950(12)
_cell_measurement_temperature    118(2)
_cell_volume                     3479.7(6)
_diffrn_ambient_temperature      118(2)
_exptl_crystal_density_diffrn    1.185
_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               4060482
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060483
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C45 H75 N2 Ti'
_chemical_formula_sum            'C45 H75 N2 Ti'
_chemical_formula_weight         691.97
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 100.730(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8769(10)
_cell_length_b                   18.0325(17)
_cell_length_c                   22.469(2)
_cell_measurement_temperature    114(2)
_cell_volume                     4330.0(7)
_diffrn_ambient_temperature      114(2)
_exptl_crystal_density_diffrn    1.061
_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               4060483
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060484
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C40 H63 I N2 Ti'
_chemical_formula_sum            'C40 H63 I N2 Ti'
_chemical_formula_weight         746.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 96.526(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6183(16)
_cell_length_b                   17.360(3)
_cell_length_c                   21.862(3)
_cell_measurement_temperature    115(2)
_cell_volume                     4003.7(11)
_diffrn_ambient_temperature      115(2)
_exptl_crystal_density_diffrn    1.239
_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               4060484
Vojtech Jancik; Leslie W. Pineda; A. Claudia Stückl; Herbert W. Roesky; Regine Herbst-Irmer; Organometallics  (2005) –; doi:10.1021/om049400b

data_4060485
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C41 H63 F3 N2 O3 S Ti, 0.5(C6 H14)'
_chemical_formula_sum            'C44 H70 F3 N2 O3 S Ti'
_chemical_formula_weight         814.00
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 99.586(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5150(11)
_cell_length_b                   20.449(2)
_cell_length_c                   21.768(3)
_cell_measurement_temperature    115(2)
_cell_volume                     4615.2(9)
_diffrn_ambient_temperature      115(2)
_exptl_crystal_density_diffrn    1.171
_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               4060485