LMucko/crystallography-open-database huggingface dataset:
Preparation and Properties of Cp2Zr(μ-N=CAr2)2PdCl(Me), New Zr/Pd Heterobimetallic Complexes with Bridging Alkylideneamido Ligands
Junpei Kuwabara; Daisuke Takeuchi; Kohtaro Osakada; Organometallics 23 (2004) 5092–; doi:10.1021/om0495269

data_4061133
_publ_section_title
;
Preparation and Properties of Cp2Zr(\m-N=CAr2)2PdCl(Me), New Zr/Pd
Heterobimetallic Complexes with Bridging Alkylideneamido Ligands 
;
_journal_name_full               Organometallics
_journal_page_first              5092
_journal_paper_doi               10.1021/om0495269
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C27 H25 Cl N2 Pd '
_chemical_formula_sum            'C27 H25 Cl N2 Pd'
_chemical_formula_weight         519.36
_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
_cell_angle_beta                 104.430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.602(8)
_cell_length_b                   13.727(8)
_cell_length_c                   13.601(8)
_cell_measurement_temperature    113.1
_cell_volume                     2278.7(24)
_exptl_crystal_density_diffrn    1.514
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C27 H25 Cl N2 Pd '
_cod_database_code               4061133
Preparation and Properties of Cp2Zr(μ-N=CAr2)2PdCl(Me), New Zr/Pd Heterobimetallic Complexes with Bridging Alkylideneamido Ligands
Junpei Kuwabara; Daisuke Takeuchi; Kohtaro Osakada; Organometallics 23 (2004) 5092–; doi:10.1021/om0495269

data_4061134
_publ_section_title
;
Preparation and Properties of Cp2Zr(\m-N=CAr2)2PdCl(Me), New Zr/Pd
Heterobimetallic Complexes with Bridging Alkylideneamido Ligands 
;
_journal_name_full               Organometallics
_journal_page_first              5092
_journal_paper_doi               10.1021/om0495269
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C31 H31 Cl3 N2 Pd '
_chemical_formula_sum            'C31 H31 Cl3 N2 Pd'
_chemical_formula_weight         644.36
_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                 109.313(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.974(11)
_cell_length_b                   9.739(6)
_cell_length_c                   18.543(12)
_cell_measurement_temperature    113.1
_cell_volume                     2892.9(32)
_exptl_crystal_density_diffrn    1.479
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C31 H31 Cl3 N2 Pd '
_cod_database_code               4061134
Preparation of Ruthenium Azirinyl Complexes and Reversed Regiospecificity of the Carbonyl Insertion Reaction
Lo, Yih-Hsing; Hsu, Sheng-Cheng; Huang, Shou-Ling; Lin, Ying-Chih; Liu, Yi-Hong; Wang, Yu; Organometallics 23 (2004) 5924–5933; doi:10.1021/om049528t

data_4061135
_publ_section_title
;
 Preparation of Ruthenium Azirinyl Complexes and Reversed
 Regiospecificity of the Carbonyl Insertion Reaction
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5924
_journal_page_last               5933
_journal_paper_doi               10.1021/om049528t
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C54 H67 N O P2 Ru'
_chemical_formula_weight         909.10
_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                   15.8700(3)
_cell_length_b                   18.9940(3)
_cell_length_c                   32.5140(8)
_cell_measurement_temperature    295(2)
_cell_volume                     9800.9(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.232
_refine_ls_R_factor_obs          0.0711
_refine_ls_wR_factor_obs         0.1785
_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               4061135
Preparation of Ruthenium Azirinyl Complexes and Reversed Regiospecificity of the Carbonyl Insertion Reaction
Lo, Yih-Hsing; Hsu, Sheng-Cheng; Huang, Shou-Ling; Lin, Ying-Chih; Liu, Yi-Hong; Wang, Yu; Organometallics 23 (2004) 5924–5933; doi:10.1021/om049528t

data_4061136
_publ_section_title
;
 Preparation of Ruthenium Azirinyl Complexes and Reversed
 Regiospecificity of the Carbonyl Insertion Reaction
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5924
_journal_page_last               5933
_journal_paper_doi               10.1021/om049528t
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C49 H54 F6 N O2 P3 Ru'
_chemical_formula_weight         996.91
_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                78.8460(10)
_cell_angle_beta                 83.4930(10)
_cell_angle_gamma                75.9960(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2850(2)
_cell_length_b                   13.8970(2)
_cell_length_c                   16.0390(3)
_cell_measurement_temperature    295(2)
_cell_volume                     2388.65(7)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.386
_refine_ls_R_factor_obs          0.0521
_refine_ls_wR_factor_obs         0.1529
_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               4061136
Tl(I)-, Cu(I)-, and Ag(I) Complexes of the Ditopic 1,3-Phenylene-Bridged Heteroscorpionate Ligand [1,3-C6H4(tBuBpz2)2]2-
Zhang, Fan; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias; Organometallics 23 (2004) 5075–5080; doi:10.1021/om049531c

data_4061137
_publ_section_title
;
 Tl(I)-, Cu(I)-, and Ag(I) Complexes of the Ditopic 1,3-Phenylene-Bridged
 Heteroscorpionate Ligand [1,3-C6H4(tBuBpz2)2]2-
;
_journal_coden_ASTM              ORGND7
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5075
_journal_page_last               5080
_journal_paper_doi               10.1021/om049531c
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C26 H34 B2 N8 Tl2'
_chemical_formula_weight         888.97
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.980(2)
_cell_length_b                   28.980(2)
_cell_length_c                   9.3367(8)
_cell_measurement_temperature    173(2)
_cell_volume                     7841.3(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.506
_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               4061137
Tl(I)-, Cu(I)-, and Ag(I) Complexes of the Ditopic 1,3-Phenylene-Bridged Heteroscorpionate Ligand [1,3-C6H4(tBuBpz2)2]2-
Zhang, Fan; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias; Organometallics 23 (2004) 5075–5080; doi:10.1021/om049531c

data_4061138
_publ_section_title
;
 Tl(I)-, Cu(I)-, and Ag(I) Complexes of the Ditopic 1,3-Phenylene-Bridged
 Heteroscorpionate Ligand [1,3-C6H4(tBuBpz2)2]2-
;
_journal_coden_ASTM              ORGND7
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5075
_journal_page_last               5080
_journal_paper_doi               10.1021/om049531c
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C62 H64 Ag2 B2 N8 P2'
_chemical_formula_weight         1220.51
_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                100.432(11)
_cell_angle_beta                 100.391(11)
_cell_angle_gamma                112.787(11)
_cell_formula_units_Z            2
_cell_length_a                   12.2675(18)
_cell_length_b                   13.5058(19)
_cell_length_c                   20.106(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2902.9(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.396
_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               4061138
Synthesis and Characterization of 1,3-Diphosphapropene and Alkali-Metal 1,3-Diphosphaallyl Complexes and Unexpected 1,3-Rearrangement of a Cesium 1,3-Diphosphaallyl Complex to a Cesium Secondary Phosphanide
Liddle, Stephen T.; Izod, Keith; Organometallics 23 (2004) 5550–5559; doi:10.1021/om049538u

data_4061139
_publ_section_title
;
 Synthesis and Characterization of 1,3-Diphosphapropene and Alkali-Metal
 1,3-Diphosphaallyl Complexes and Unexpected 1,3-Rearrangement of a Cesium
 1,3-Diphosphaallyl Complex to a Cesium Secondary Phosphanide
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5550
_journal_page_last               5559
_journal_paper_doi               10.1021/om049538u
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         '[MesP=C(t-Bu)P(H)Mes]'
_chemical_formula_sum            'C23 H32 P2'
_chemical_formula_weight         370.43
_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                 106.160(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9895(6)
_cell_length_b                   16.1146(7)
_cell_length_c                   9.2951(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2156.52(16)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.141
_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               4061139
Synthesis and Characterization of 1,3-Diphosphapropene and Alkali-Metal 1,3-Diphosphaallyl Complexes and Unexpected 1,3-Rearrangement of a Cesium 1,3-Diphosphaallyl Complex to a Cesium Secondary Phosphanide
Liddle, Stephen T.; Izod, Keith; Organometallics 23 (2004) 5550–5559; doi:10.1021/om049538u

data_4061140
_publ_section_title
;
 Synthesis and Characterization of 1,3-Diphosphapropene and Alkali-Metal
 1,3-Diphosphaallyl Complexes and Unexpected 1,3-Rearrangement of a Cesium
 1,3-Diphosphaallyl Complex to a Cesium Secondary Phosphanide
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5550
_journal_page_last               5559
_journal_paper_doi               10.1021/om049538u
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         '[{t-BuC(PMes)2}{Na(15C5)2}]'
_chemical_formula_sum            'C43 H71 Na O10 P2'
_chemical_formula_weight         832.93
_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                   15.3088(13)
_cell_length_b                   17.2665(14)
_cell_length_c                   17.4201(14)
_cell_measurement_temperature    150(2)
_cell_volume                     4604.6(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.201
_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               4061140
Synthesis and Characterization of 1,3-Diphosphapropene and Alkali-Metal 1,3-Diphosphaallyl Complexes and Unexpected 1,3-Rearrangement of a Cesium 1,3-Diphosphaallyl Complex to a Cesium Secondary Phosphanide
Liddle, Stephen T.; Izod, Keith; Organometallics 23 (2004) 5550–5559; doi:10.1021/om049538u

data_4061141
_publ_section_title
;
 Synthesis and Characterization of 1,3-Diphosphapropene and Alkali-Metal
 1,3-Diphosphaallyl Complexes and Unexpected 1,3-Rearrangement of a Cesium
 1,3-Diphosphaallyl Complex to a Cesium Secondary Phosphanide
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5550
_journal_page_last               5559
_journal_paper_doi               10.1021/om049538u
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         '[{t-BuC(PMes)2}{Rb(12C4)2}]'
_chemical_formula_sum            'C39 H63 O8 P2 Rb'
_chemical_formula_weight         807.30
_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                 101.095(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6026(13)
_cell_length_b                   12.1852(11)
_cell_length_c                   23.654(2)
_cell_measurement_temperature    150(2)
_cell_volume                     4130.2(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.298
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061141
Synthesis and Characterization of 1,3-Diphosphapropene and Alkali-Metal 1,3-Diphosphaallyl Complexes and Unexpected 1,3-Rearrangement of a Cesium 1,3-Diphosphaallyl Complex to a Cesium Secondary Phosphanide
Liddle, Stephen T.; Izod, Keith; Organometallics 23 (2004) 5550–5559; doi:10.1021/om049538u

data_4061142
_publ_section_title
;
 Synthesis and Characterization of 1,3-Diphosphapropene and Alkali-Metal
 1,3-Diphosphaallyl Complexes and Unexpected 1,3-Rearrangement of a Cesium
 1,3-Diphosphaallyl Complex to a Cesium Secondary Phosphanide
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5550
_journal_page_last               5559
_journal_paper_doi               10.1021/om049538u
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         '[{t-BuC(PMes)2}{Cs(15C5)2}]'
_chemical_formula_sum            'C43 H71 Cs O10 P2'
_chemical_formula_weight         942.85
_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                   16.2814(6)
_cell_length_b                   17.0098(6)
_cell_length_c                   17.1196(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4741.2(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.321
_cod_database_code               4061142
Synthesis and Characterization of 1,3-Diphosphapropene and Alkali-Metal 1,3-Diphosphaallyl Complexes and Unexpected 1,3-Rearrangement of a Cesium 1,3-Diphosphaallyl Complex to a Cesium Secondary Phosphanide
Liddle, Stephen T.; Izod, Keith; Organometallics 23 (2004) 5550–5559; doi:10.1021/om049538u

data_4061143
_publ_section_title
;
 Synthesis and Characterization of 1,3-Diphosphapropene and Alkali-Metal
 1,3-Diphosphaallyl Complexes and Unexpected 1,3-Rearrangement of a Cesium
 1,3-Diphosphaallyl Complex to a Cesium Secondary Phosphanide
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5550
_journal_page_last               5559
_journal_paper_doi               10.1021/om049538u
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         '[{(Mes)2P}{Cs(12C4)2}]'
_chemical_formula_sum            'C34 H54 Cs O8 P'
_chemical_formula_weight         754.65
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3690(4)
_cell_length_b                   15.9375(7)
_cell_length_c                   21.8263(9)
_cell_measurement_temperature    150(2)
_cell_volume                     3606.9(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.390
_cod_database_code               4061143
Stable Methylene- and Oxo-Bridged Monocyclopentadienyl Titanium Compounds. Molecular Structure of {Ti[μ-(η5-C5Me4SiMe2-O)]Me}2(μ-CH2)
Buitrago, Olga; Ramírez de Arellano, Carmen; Jiménez, Gerardo; Cuenca, Tomás; Organometallics 23 (2004) 5873–5876; doi:10.1021/om0495426

data_4061144
_publ_section_title
;
 Stable Methylene- and Oxo-Bridged Monocyclopentadienyl Titanium Compounds.
 Molecular Structure of {Ti[\m-(\h5-C5Me4SiMe2-O)]Me}2(\m-CH2)
;
_journal_coden_ASTM              ORGND7
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5873
_journal_page_last               5876
_journal_paper_doi               10.1021/om0495426
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C25 H44 O2 Si2 Ti2'
_chemical_formula_weight         528.58
_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                 119.89
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3362(6)
_cell_length_b                   8.6521(3)
_cell_length_c                   18.9018(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2741.73(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.281
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4061144
; Organometallics  (2004) –; doi:10.1021/om049545i

data_4061145
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049545i
_journal_year                    2004
_chemical_formula_sum            'C24 H30 N3 P'
_chemical_formula_weight         391.48
_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                 90.121(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.088(8)
_cell_length_b                   22.654(17)
_cell_length_c                   14.672(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4350(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.196
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4061145
; Organometallics  (2004) –; doi:10.1021/om049545i

data_4061146
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049545i
_journal_year                    2004
_chemical_formula_sum            'C12 H10 N P'
_chemical_formula_weight         199.18
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.762(10)
_cell_length_b                   18.762(10)
_cell_length_c                   11.190(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3411(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.164
_cod_depositor_comments
;

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H40 N4 P4'
_cod_original_formula_weight         796.72
_cod_original_formula_units_Z            3
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4061146