LMucko/crystallography-open-database huggingface dataset:
A Novel [2+2+1] Cyclotrimerization of Alkynes mediated by Bidentate Cyclopentadienyl-Phosphine Ruthenium Complexes
Becker, Eva; Mereiter, Kurt; Puchberger, Michael; Schmid, Roland; Kirchner, Karl; Doppiu, Angelino; Salzer, Albrecht; Organometallics  (2003) –; doi:

data_4062141
_publ_section_title
;
A Novel [2+2+1] Cyclotrimerization of Alkynes mediated by Bidentate
 Cyclopentadienyl-Phosphine Ruthenium Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C43 H36 P Ru 1+, F6 P 1-, C3 H6 O'
_chemical_formula_sum            'C46 H42 F6 O P2 Ru'
_chemical_formula_weight         887.81
_chemical_name_common
;
[Ru(eta5-C5H4CH2CH2PPh2-kappa1C-CH-eta4-C5Ph3H2)]PF6.(CH3)2CO,
compound 4a.(CH3)2CO
;
_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                 105.736(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.927(2)
_cell_length_b                   15.616(3)
_cell_length_c                   19.552(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4093.1(12)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.441
_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               4062141
; Organometallics  (2003) –; doi:

data_4062142
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C106 H137 Cl2 Eu4 N6 Si6'
_chemical_formula_weight         2342.50
_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                 109.1290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.7799(2)
_cell_length_b                   23.2707(3)
_cell_length_c                   15.58510(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5749.64(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.353
_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               4062142
; Organometallics  (2003) –; doi:

data_4062143
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C34 H48 Eu N2 Si2'
_chemical_formula_weight         692.88
_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                 92.9960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9779(6)
_cell_length_b                   10.2789(4)
_cell_length_c                   19.8084(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3248.79(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.417
_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               4062143
; Organometallics  (2003) –; doi:

data_4062144
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C18 H16 N P'
_chemical_formula_weight         277.28
_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                   11.076(7)
_cell_length_b                   9.274(6)
_cell_length_c                   15.069(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1547.9(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.190
_cod_database_code               4062144
; Organometallics  (2003) –; doi:

data_4062145
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C20 H23 Cl2 N2 P Pd Si'
_chemical_formula_weight         527.76
_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                90.83(3)
_cell_angle_beta                 91.56(3)
_cell_angle_gamma                90.18(3)
_cell_formula_units_Z            4
_cell_length_a                   9.426(14)
_cell_length_b                   15.17(2)
_cell_length_c                   15.75(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2252(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.556
_cod_database_code               4062145
; Organometallics  (2003) –; doi:

data_4062146
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C32 H30 Cl2 Fe N2 P'
_chemical_formula_weight         600.30
_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                   16.655(9)
_cell_length_b                   20.504(11)
_cell_length_c                   9.028(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3083(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.293
_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_original_sg_symbol_H-M      'P ? ? ?'
_cod_database_code               4062146
; Organometallics  (2003) –; doi:

data_4062147
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C36 H37 Br2 N2 Ni P'
_chemical_formula_weight         747.18
_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                 102.377(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.150(14)
_cell_length_b                   9.089(6)
_cell_length_c                   18.691(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3344(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.484
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062147
; Organometallics  (2003) –; doi:

data_4062148
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C29 H33 Br2 Cl2 N2 Ni P Si'
_chemical_formula_weight         758.06
_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                 92.665(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.109(6)
_cell_length_b                   20.839(14)
_cell_length_c                   15.184(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3195(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.576
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062148
; Organometallics  (2003) –; doi:

data_4062149
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C28 H31 Cl2 Fe N2 P Si'
_chemical_formula_weight         581.36
_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                101.385(8)
_cell_angle_beta                 98.601(9)
_cell_angle_gamma                96.586(10)
_cell_formula_units_Z            2
_cell_length_a                   8.807(4)
_cell_length_b                   9.436(5)
_cell_length_c                   18.571(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1479.3(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.305
_cod_database_code               4062149
; Organometallics  (2003) –; doi:

data_4062150
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C35 H37 Cl2 Fe N2 O P'
_chemical_formula_weight         659.39
_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                 99.174(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.019(5)
_cell_length_b                   17.963(9)
_cell_length_c                   21.636(11)
_cell_measurement_temperature    293(2)
_cell_volume                     3460(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.266
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062150
; Organometallics  (2003) –; doi:

data_4062151
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C24 H21 Br2 N2 Ni P'
_chemical_formula_weight         586.93
_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                 101.227(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.272(6)
_cell_length_b                   13.665(8)
_cell_length_c                   19.814(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2462(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.583
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062151
; Organometallics  (2003) –; doi:

data_4062152
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C25 H23 Br2 N2 Ni P'
_chemical_formula_weight         600.95
_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                 96.610(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.090(4)
_cell_length_b                   19.942(10)
_cell_length_c                   15.744(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2523(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.582
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062152
; Organometallics  (2003) –; doi:

data_4062153
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C25 H23 Cl2 Co N2 P'
_chemical_formula_weight         512.26
_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                 99.234(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.261(11)
_cell_length_b                   15.214(8)
_cell_length_c                   16.155(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4915(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.384
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062153
; Organometallics  (2003) –; doi:

data_4062154
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C30 H29 Br2 N2 Ni O2 P'
_chemical_formula_weight         699.04
_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                 101.244(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.238(7)
_cell_length_b                   11.229(6)
_cell_length_c                   22.877(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3083(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.467
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4062154
; Organometallics  (2003) –; doi:

data_4062155
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C30 H32 Cl2 N4 P Pd'
_chemical_formula_weight         656.87
_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                73.674(14)
_cell_angle_beta                 87.098(13)
_cell_angle_gamma                85.621(14)
_cell_formula_units_Z            2
_cell_length_a                   10.333(8)
_cell_length_b                   11.302(8)
_cell_length_c                   13.339(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1490.0(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.464
_cod_database_code               4062155
; Organometallics  (2003) –; doi:

data_4062156
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C42 H44 Cl6 Fe N3 P'
_chemical_formula_weight         890.32
_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                 113.890(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.006(9)
_cell_length_b                   18.784(11)
_cell_length_c                   16.330(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4489(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.317
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062156
; Organometallics  (2003) –; doi:

data_4062157
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C32 H40 Cl2 Fe N3 P'
_chemical_formula_weight         624.39
_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                 109.685(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.376(6)
_cell_length_b                   15.765(8)
_cell_length_c                   17.919(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3292(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.260
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062157
Diterphenylgallium Alkyls and Hydride: Synthesis, Characterization, and Reactivity
Wehmschulte, Rudolf J.; Steele, Jared M.; Khan, Masood A.; Organometallics 22 (2003) 4678–4684; doi:10.1021/om030318a

data_4062158
_publ_section_title
;
 Diterphenylgallium Alkyls and Hydride: Synthesis, Characterization,
 and Reactivity
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4678
_journal_page_last               4684
_journal_paper_doi               10.1021/om030318a
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C49 H53 Ga'
_chemical_formula_weight         711.63
_chemical_name_common            (2,6-Mes2C6H3)2GaMe
_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                87.299(12)
_cell_angle_beta                 80.598(12)
_cell_angle_gamma                82.705(17)
_cell_formula_units_Z            2
_cell_length_a                   10.3920(16)
_cell_length_b                   11.269(2)
_cell_length_c                   17.060(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1954.4(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.209
_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               4062158
Diterphenylgallium Alkyls and Hydride: Synthesis, Characterization, and Reactivity
Wehmschulte, Rudolf J.; Steele, Jared M.; Khan, Masood A.; Organometallics 22 (2003) 4678–4684; doi:10.1021/om030318a

data_4062159
_publ_section_title
;
 Diterphenylgallium Alkyls and Hydride: Synthesis, Characterization,
 and Reactivity
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4678
_journal_page_last               4684
_journal_paper_doi               10.1021/om030318a
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C55 H66 Ga'
_chemical_formula_weight         796.80
_chemical_name_common            '(2,6-Mes2C6H3)2Gat-Bu 0.5 C6H14'
_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                95.977(18)
_cell_angle_beta                 104.66(2)
_cell_angle_gamma                114.229(9)
_cell_formula_units_Z            2
_cell_length_a                   11.755(4)
_cell_length_b                   12.046(4)
_cell_length_c                   18.668(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2266.5(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.168
_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               4062159
Diterphenylgallium Alkyls and Hydride: Synthesis, Characterization, and Reactivity
Wehmschulte, Rudolf J.; Steele, Jared M.; Khan, Masood A.; Organometallics 22 (2003) 4678–4684; doi:10.1021/om030318a

data_4062160
_publ_section_title
;
 Diterphenylgallium Alkyls and Hydride: Synthesis, Characterization,
 and Reactivity
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4678
_journal_page_last               4684
_journal_paper_doi               10.1021/om030318a
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C48 H51 Ga O0.3'
_chemical_formula_weight         702.41
_chemical_name_common            (2,6-Mes2C6H3)2GaH0.70O0.30
_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                   20.7761(10)
_cell_length_b                   42.558(2)
_cell_length_c                   8.3874(4)
_cell_measurement_temperature    97(2)
_cell_volume                     7416.1(6)
_diffrn_ambient_temperature      97(2)
_exptl_crystal_density_diffrn    1.258
_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_original_formula_sum        'C48 H51 Ga O0.30'
_cod_database_code               4062160