LMucko/crystallography-open-database huggingface dataset:
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043092r

data_4100658
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043092r
_journal_year                    2005
_chemical_formula_moiety         'C56 H88 Cu2 N2 P4'
_chemical_formula_sum            'C56 H88 Cu2 N2 P4'
_chemical_formula_weight         1040.24
_chemical_name_common            {(PNP)cu}2
_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                   21.5707(15)
_cell_length_b                   21.4607(15)
_cell_length_c                   23.8297(17)
_cell_measurement_temperature    100(2)
_cell_volume                     11031.3(13)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.253
_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               4100658
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043116u

data_4100659
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043116u
_journal_year                    2005
_chemical_formula_moiety         '3 x (C40 H43 N3 O4), H2O, 3/2 x (C4 H10 O)'
_chemical_formula_sum            'C126 H146 N9 O14.5'
_chemical_formula_weight         2018.52
_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                 108.62(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.143(3)
_cell_length_b                   12.572(2)
_cell_length_c                   23.800(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5995.1(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.118
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C126 H146 N9 O14.50'
_cod_database_code               4100659
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja0432968

data_4100660
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0432968
_journal_year                    2005
_chemical_formula_sum            'C27 H32 N2 O3 S'
_chemical_formula_weight         464.61
_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                 98.835(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.971(5)
_cell_length_b                   8.349(3)
_cell_length_c                   21.008(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2594.7(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.189
_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               4100660
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043401d

data_4100661
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043401d
_journal_year                    2005
_chemical_formula_sum            'C45 H39 Au2 Cl3 P2'
_chemical_formula_weight         1141.98
_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                 101.5020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0567(7)
_cell_length_b                   21.0432(12)
_cell_length_c                   16.1596(9)
_cell_measurement_temperature    273(2)
_cell_volume                     4017.5(4)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.888
_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               4100661
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043461j

data_4100662
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043461j
_journal_year                    2005
_chemical_formula_moiety         'C6 H14 Cu N2 O5'
_chemical_formula_sum            'C6 H14 Cu N2 O5'
_chemical_formula_weight         257.73
_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                 110.683(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.061(5)
_cell_length_b                   9.564(4)
_cell_length_c                   8.887(4)
_cell_measurement_temperature    193(2)
_cell_volume                     959.1(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.785
_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               4100662
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043470s

data_4100663
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043470s
_journal_year                    2005
_chemical_formula_sum            'C18 H36 N2 O3'
_chemical_formula_weight         328.49
_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                 94.260(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6257(8)
_cell_length_b                   19.4236(14)
_cell_length_c                   11.1331(8)
_cell_measurement_temperature    173(2)
_cell_volume                     2075.8(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.051
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100663
Conformational Analysis of Self-Organized Monolayers with Scanning Tunneling Microscopy at Near-Atomic Resolution
Scherer, Lukas J.; Merz, Leo; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Hermann, B. A.; Journal of the American Chemical Society 127 (2005) 4033–4041; doi:10.1021/ja043638+

data_4100664
_publ_section_title
;
 Conformational Analysis of Self-Organized Monolayers with Scanning
 Tunneling Microscopy at Near-Atomic Resolution
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4033
_journal_page_last               4041
_journal_paper_doi               10.1021/ja043638+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         '3 (C52 H44 N2 O6), 2 (C1 H1 Cl3)'
_chemical_formula_sum            'C158 H134 Cl6 N6 O18'
_chemical_formula_weight         2617.55
_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                95.3241(7)
_cell_angle_beta                 95.2033(7)
_cell_angle_gamma                108.0007(7)
_cell_formula_units_Z            1
_cell_length_a                   12.7464(2)
_cell_length_b                   15.0932(2)
_cell_length_c                   18.6957(3)
_cell_measurement_temperature    173
_cell_volume                     3378.78(9)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.286
_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_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4100664
Preparation and Crystal Structure of Two Bicyclo[1.1.0]butan-2-ones. A Hybrid Oxyallyl-Cyclopropanone Motif
Bhargava, Surbhi; Hou, Jianjun; Parvez, Masood; Sorensen, Ted S.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043646q

data_4100665
_publ_section_title
;
Preparation and Crystal Structure of Two Bicyclo[1.1.0]butan-2-ones.
A Hybrid Oxyallyl-Cyclopropanone Motif
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043646q
_journal_year                    2005
_chemical_formula_moiety         'C13 H22 O'
_chemical_formula_sum            'C13 H22 O'
_chemical_formula_weight         194.31
_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                81.839(10)
_cell_angle_beta                 80.624(10)
_cell_angle_gamma                79.736(7)
_cell_formula_units_Z            2
_cell_length_a                   6.413(10)
_cell_length_b                   7.285(12)
_cell_length_c                   14.211(16)
_cell_measurement_temperature    173(2)
_cell_volume                     640.2(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.008
_refine_diff_density_rms         0.040
_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               4100665
Preparation and Crystal Structure of Two Bicyclo[1.1.0]butan-2-ones. A Hybrid Oxyallyl-Cyclopropanone Motif
Bhargava, Surbhi; Hou, Jianjun; Parvez, Masood; Sorensen, Ted S.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043646q

data_4100666
_publ_section_title
;
Preparation and Crystal Structure of Two Bicyclo[1.1.0]butan-2-ones. A Hybrid
Oxyallyl-Cyclopropanone Motif
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043646q
_journal_year                    2005
_chemical_formula_moiety         'C15 H26 O'
_chemical_formula_sum            'C15 H26 O'
_chemical_formula_weight         222.36
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.64(3)
_cell_angle_beta                 95.54(3)
_cell_angle_gamma                107.96(3)
_cell_formula_units_Z            2
_cell_length_a                   6.659(4)
_cell_length_b                   10.520(5)
_cell_length_c                   10.674(5)
_cell_measurement_temperature    153(2)
_cell_volume                     699.6(6)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.056
_refine_diff_density_rms         0.040
_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               4100666
Hypervalent, low coordinate phosphorus(III) centers in complexes of the phosphadiazonium cation with chelating ligands
Neil Burford; Andrew D. Phillips; Heather A. Spinney; Michael Lumsden; Ulrike Werner-Zwanziger; Michael J. Ferguson; Robert McDonald; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043691y

data_4100667
_publ_section_title
;
Hypervalent, low coordinate phosphorus(III) centers in complexes
of the phosphadiazonium cation with chelating ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043691y
_journal_year                    2005
_chemical_formula_moiety         'C24 H45 N3 P, C F3 O3 S'
_chemical_formula_sum            'C25 H45 F3 N3 O3 P S'
_chemical_formula_weight         555.67
_chemical_melting_point          393
_chemical_name_common            '[Mes*NP-TMEDA]OTf'
_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                 104.1370(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2943(16)
_cell_length_b                   10.5163(9)
_cell_length_c                   15.1501(13)
_cell_measurement_temperature    193(2)
_cell_volume                     2980.9(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.238
_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               4100667
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043691y

data_4100668
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043691y
_journal_year                    2005
_chemical_formula_moiety         'C44 H53 N P3, C F3 O3 S, C6 H6'
_chemical_formula_sum            'C51 H59 F3 N O3 P3 S'
_chemical_formula_weight         915.96
_chemical_melting_point          373
_chemical_name_common            '[Mes*NP-DIPHOS]OTf'
_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                 101.3930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4920(8)
_cell_length_b                   14.7170(7)
_cell_length_c                   19.1407(9)
_cell_measurement_temperature    193(2)
_cell_volume                     4830.3(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.260
_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               4100668
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja043691y

data_4100669
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja043691y
_journal_year                    2005
_chemical_formula_moiety         'C27 H52 N4 P, C F3 O3 S, C7 H8, 0.5(C4 H10 O)'
_chemical_formula_sum            'C37 H65 F3 N4 O3.5 P S'
_chemical_formula_weight         741.96
_chemical_melting_point          389
_chemical_name_common            '[Mes*NP-PMDETA]OTf'
_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                106.4874(8)
_cell_angle_beta                 100.8079(8)
_cell_angle_gamma                98.1714(8)
_cell_formula_units_Z            2
_cell_length_a                   10.0330(5)
_cell_length_b                   12.5898(6)
_cell_length_c                   18.1171(9)
_cell_measurement_temperature    193(2)
_cell_volume                     2108.54(18)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.169
_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               4100669
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044077p

data_4100670
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044077p
_journal_year                    2005
_chemical_formula_sum            'C66.6 H54.7 Cl2.3 Fe N6.4 O4'
_chemical_formula_weight         1146.05
_chemical_name_common            '[Fe(Tp-OCH3PP)(2-MeHIm)]'
_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                 104.0530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2258(6)
_cell_length_b                   17.1365(7)
_cell_length_c                   20.7837(8)
_cell_measurement_temperature    130(2)
_cell_volume                     5606.0(4)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.358
_refine_ls_R_factor_obs          0.0496
_refine_ls_wR_factor_obs         0.1258
_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_original_formula_sum        'C66.60 H54.70 Cl2.30 Fe N6.40 O4'
_cod_database_code               4100670
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044077p

data_4100671
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044077p
_journal_year                    2005
_chemical_formula_moiety         'C62 H56 Cl Fe N6 O4'
_chemical_formula_sum            'C62 H56 Cl Fe N6 O4'
_chemical_formula_weight         1040.43
_chemical_name_common            '[Fe(Tp-OCH3PP)(1,2-Me2Im)]'
_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                85.980(2)
_cell_angle_beta                 87.730(2)
_cell_angle_gamma                74.323(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7135(11)
_cell_length_b                   10.7474(13)
_cell_length_c                   25.525(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2558.6(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.350
_cod_database_code               4100671
; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja044077p

data_4100672
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044077p
_journal_year                    2005
_chemical_formula_sum            'C56 H44 Fe N6'
_chemical_formula_weight         856.82
_chemical_name_common            '[Fe(TPP)(1,2-DiMeHIm)]'
_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                 98.4680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0504(8)
_cell_length_b                   9.4303(6)
_cell_length_c                   35.931(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4373.8(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.301
_refine_ls_R_factor_obs          0.0396
_refine_ls_wR_factor_obs         0.1077
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100672