LMucko/crystallography-open-database huggingface dataset:
Formation of Neutral and Cationic Methyl Derivatives of Titanium Containing Cyclopentadienyl and Aryloxide Ancillary Ligation
Fenwick, Andrew E.; Phomphrai, Khamphee; Thorn, Matthew G.; Vilardo, Jonathan S.; Trefun, Christine A.; Hanna, Brigitte; Fanwick, Phillip E.; Rothwell, Ian P.; Organometallics 23 (2004) 2146–2156; doi:10.1021/om0341404

data_4062546
_publ_section_title
;
 Formation of Neutral and Cationic Methyl Derivatives of Titanium Containing
 Cyclopentadienyl and Aryloxide Ancillary Ligation
;
_journal_coden_ASTM              ORGND7
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2146
_journal_page_last               2156
_journal_paper_doi               10.1021/om0341404
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C44 H24 B1 F15 O1 Ti1'
_chemical_formula_sum            'C44 H24 B F15 O Ti'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.440(2)
_cell_angle_beta                 84.811(1)
_cell_angle_gamma                83.982(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2084(5)
_cell_length_b                   12.3668(2)
_cell_length_c                   13.7876(5)
_cell_volume                     1958.897
_diffrn_ambient_temperature      203
_exptl_crystal_density_diffrn    1.547
_cod_original_formula_sum        'C44 H24 B1 F15 O1 Ti1'
_cod_database_code               4062546
Synthesis and characterization of an almost linear, quasi-two-coordinate, cationic diorganoaluminum compound Synthesis and characterization of an almost linear, quasi-two-coordinate, cationic diorganoaluminum compound
Jackie D. Young; Masood A. Khan; Rudolf J. Wehmschulte; Organometallics  (2004) –; doi:10.1021/om0341707

data_4062547
_publ_section_title
;
Synthesis and characterization of an almost linear,
quasi-two-coordinate, cationic diorganoaluminum compound Synthesis
and characterization of an almost linear, quasi-two-coordinate,
cationic diorganoaluminum compound
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0341707
_journal_year                    2004
_chemical_formula_sum            'C78 H56 Al B F20'
_chemical_formula_weight         1411.02
_chemical_name_common            '[(2,6-Mes2C6H3)2Al]+[B(C6F5)4]- C6H6'
_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                102.6760(10)
_cell_angle_beta                 95.4220(10)
_cell_angle_gamma                99.1710(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5103(5)
_cell_length_b                   16.5512(7)
_cell_length_c                   17.7754(8)
_cell_measurement_temperature    120(2)
_cell_volume                     3232.0(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.450
_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               4062547
Synthesis and characterization of an almost linear, quasi-two-coordinate, cationic diorganoaluminum compound Synthesis and characterization of an almost linear, quasi-two-coordinate, cationic diorganoaluminum compound
Jackie D. Young; Masood A. Khan; Rudolf J. Wehmschulte; Organometallics  (2004) –; doi:10.1021/om0341707

data_4062548
_publ_section_title
;
Synthesis and characterization of an almost linear,
quasi-two-coordinate, cationic diorganoaluminum compound Synthesis
and characterization of an almost linear, quasi-two-coordinate,
cationic diorganoaluminum compound
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0341707
_journal_year                    2004
_chemical_formula_sum            'C72 H50 Al B F20'
_chemical_formula_weight         1332.91
_chemical_name_common            '[(2,6-Mes2C6H3)2Al]+[B(C6F5)4]-'
_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                   17.2959(8)
_cell_length_b                   21.9714(10)
_cell_length_c                   31.4784(15)
_cell_measurement_temperature    100(2)
_cell_volume                     11962.3(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.480
_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               4062548
Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
Scholz, Joachim; Kahlert, Steffen; Görls, Helmar; Organometallics 23 (2004) 1594–1603; doi:10.1021/om0341956

data_4062549
_publ_section_title
;
 Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium
 Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1594
_journal_page_last               1603
_journal_paper_doi               10.1021/om0341956
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C21 H25 N'
_chemical_formula_weight         291.42
_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                 98.733(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.656(2)
_cell_length_b                   7.7290(1)
_cell_length_c                   26.880(5)
_cell_measurement_temperature    183(2)
_cell_volume                     3625(1)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.068
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062549
Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
Scholz, Joachim; Kahlert, Steffen; Görls, Helmar; Organometallics 23 (2004) 1594–1603; doi:10.1021/om0341956

data_4062550
_publ_section_title
;
 Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium
 Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1594
_journal_page_last               1603
_journal_paper_doi               10.1021/om0341956
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C48 H63 N3 Zr'
_chemical_formula_weight         773.23
_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                107.14(1)
_cell_angle_beta                 92.21(1)
_cell_angle_gamma                98.62(1)
_cell_formula_units_Z            2
_cell_length_a                   9.098(3)
_cell_length_b                   12.335(2)
_cell_length_c                   19.761(4)
_cell_measurement_temperature    183(2)
_cell_volume                     2087.2(9)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.230
_cod_database_code               4062550
Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
Scholz, Joachim; Kahlert, Steffen; Görls, Helmar; Organometallics 23 (2004) 1594–1603; doi:10.1021/om0341956

data_4062551
_publ_section_title
;
 Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium
 Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1594
_journal_page_last               1603
_journal_paper_doi               10.1021/om0341956
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C42 H50 N2 Ti'
_chemical_formula_weight         630.74
_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                 108.454(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.196(2)
_cell_length_b                   9.3470(9)
_cell_length_c                   22.620(3)
_cell_measurement_temperature    183(2)
_cell_volume                     3649.3(7)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.148
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062551
Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
Scholz, Joachim; Kahlert, Steffen; Görls, Helmar; Organometallics 23 (2004) 1594–1603; doi:10.1021/om0341956

data_4062552
_publ_section_title
;
 Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium
 Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1594
_journal_page_last               1603
_journal_paper_doi               10.1021/om0341956
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C65 H80 N3 O0.5 Ti'
_chemical_formula_weight         959.22
_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                62.750(2)
_cell_angle_beta                 80.747(2)
_cell_angle_gamma                75.093(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8723(6)
_cell_length_b                   16.2430(7)
_cell_length_c                   16.4383(4)
_cell_measurement_temperature    183(2)
_cell_volume                     2949.0(2)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.080
_cod_original_formula_sum        'C65 H80 N3 O0.50 Ti'
_cod_database_code               4062552
Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
Scholz, Joachim; Kahlert, Steffen; Görls, Helmar; Organometallics 23 (2004) 1594–1603; doi:10.1021/om0341956

data_4062553
_publ_section_title
;
 Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium
 Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1594
_journal_page_last               1603
_journal_paper_doi               10.1021/om0341956
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C70 H75 N2 O2.5 Ti'
_chemical_formula_weight         1032.22
_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                70.838(2)
_cell_angle_beta                 81.537(2)
_cell_angle_gamma                62.963(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0733(5)
_cell_length_b                   13.3110(4)
_cell_length_c                   19.5635(7)
_cell_measurement_temperature    183(2)
_cell_volume                     2864.34(17)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.197
_cod_original_formula_sum        'C68 H70 N2 O2 Ti, 0.5(C4 H10 O)'
_cod_database_code               4062553
Synthesis, Structures and Catalytic Ethylene Oligomerisation Behavior of Nickel Complexes with Oxazoline-based P,N-Chelate Ligands.
Speiser Fredy; Braunstein Pierre; Saussine Lucien; Welter Richard; Organometallics  (2004) –; doi:10.1021/om034197q

data_4062554
_publ_section_title
;
Synthesis, Structures and Catalytic Ethylene Oligomerisation
Behavior of Nickel Complexes with Oxazoline-based P,N-Chelate Ligands.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034197q
_journal_year                    2004
_chemical_formula_moiety         'C19 H22 N O P'
_chemical_formula_sum            'C19 H22 N O P'
_chemical_formula_weight         311.37
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7839(3)
_cell_length_b                   9.4726(4)
_cell_length_c                   17.2463(8)
_cell_measurement_temperature    173
_cell_volume                     1761.7(2)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.17
_cod_original_sg_symbol_Hall     ' P 2c -2ac'
_cod_database_code               4062554
Synthesis, Structures and Catalytic Ethylene Oligomerisation Behavior of Nickel Complexes with Oxazoline-based P,N-Chelate Ligands.
Speiser Fredy; Braunstein Pierre; Saussine Lucien; Welter Richard; Organometallics  (2004) –; doi:10.1021/om034197q

data_4062555
_publ_section_title
;
Synthesis, Structures and Catalytic Ethylene Oligomerisation
Behavior of Nickel Complexes with Oxazoline-based P,N-Chelate Ligands.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034197q
_journal_year                    2004
_chemical_formula_moiety         'C36 H40 Br4 N2 Ni2 O2 P2'
_chemical_formula_sum            'C36 H40 Br4 N2 Ni2 O2 P2'
_chemical_formula_weight         1031.74
_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                 95.859(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7810(9)
_cell_length_b                   12.447(1)
_cell_length_c                   13.2950(7)
_cell_measurement_temperature    173
_cell_volume                     1939.4(4)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.77
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062555
Synthesis, Structures and Catalytic Ethylene Oligomerisation Behavior of Nickel Complexes with Oxazoline-based P,N-Chelate Ligands.
Speiser Fredy; Braunstein Pierre; Saussine Lucien; Welter Richard; Organometallics  (2004) –; doi:10.1021/om034197q

data_4062556
_publ_section_title
;
Synthesis, Structures and Catalytic Ethylene Oligomerisation
Behavior of Nickel Complexes with Oxazoline-based P,N-Chelate Ligands.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034197q
_journal_year                    2004
_chemical_formula_moiety         'C20 H24 Cl2 N Ni O P'
_chemical_formula_sum            'C20 H24 Cl2 N Ni O P'
_chemical_formula_weight         455.01
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9824(2)
_cell_length_b                   8.0761(8)
_cell_length_c                   14.753(1)
_cell_measurement_temperature    294
_cell_volume                     2142.5(3)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.41
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               4062556
Synthesis, Structures and Catalytic Ethylene Oligomerisation Behavior of Nickel Complexes with Oxazoline-based P,N-Chelate Ligands.
Speiser Fredy; Braunstein Pierre; Saussine Lucien; Welter Richard; Organometallics  (2004) –; doi:10.1021/om034197q

data_4062557
_publ_section_title
;
Synthesis, Structures and Catalytic Ethylene Oligomerisation
Behavior of Nickel Complexes with Oxazoline-based P,N-Chelate Ligands.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034197q
_journal_year                    2004
_chemical_formula_moiety         'C32 H38 Cl2 Ni P2'
_chemical_formula_sum            'C32 H38 Cl2 Ni P2'
_chemical_formula_weight         614.18
_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                   16.152(1)
_cell_length_b                   19.663(1)
_cell_length_c                   9.794(1)
_cell_measurement_temperature    293(2)
_cell_volume                     3110.4
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.312
_cod_database_code               4062557
New nickel ethylene oligomerization catalysts bearing bidentate P,N-phosphinopyridine ligands
Speiser Fredy; Braunstein Pierre; Saussine Lucien; Organometallics  (2004) –; doi:10.1021/om034198i

data_4062558
_publ_section_title
;
New nickel ethylene oligomerization catalysts bearing bidentate
P,N-phosphinopyridine ligands
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034198i
_journal_year                    2004
_chemical_formula_moiety         'C20 H20 Cl2 N Ni P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C20.5 H21 Cl3 N Ni P'
_chemical_formula_weight         477.41
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   9.209(5)
_cell_length_b                   9.209(5)
_cell_length_c                   50.400(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4274(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.484
_cod_original_formula_sum        'C20.50 H21 Cl3 N Ni P'
_cod_database_code               4062558
Thermal and Light-Induced Two-step Spin Transition in a Novel Fe(II) 3D Polymer with Strong Metallophilic Interactions: Diffraction, Magnetic, Calorimetric and Visible Absorption Spectroscopic Studies of {Fe(pmd)[Ag(CN)2][Ag2(CN)3]}.
Niel, Virginie; Thompson, Amber L.; Goeta, Andrés E.; Enachescu, Cristian; Hauser, Andreas; Galet, Ana; Muñoz, M. Carmen; Real, José A; Organometallics  (2004) –; doi:10.1021/om0342053

data_4062559
_publ_section_title
;
Thermal and Light-Induced Two-step Spin Transition in a Novel Fe(II) 3D
Polymer with Strong Metallophilic Interactions: Diffraction, Magnetic,
Calorimetric and Visible Absorption Spectroscopic Studies of
{Fe(pmd)[Ag(CN)2][Ag2(CN)3]}.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0342053
_journal_year                    2004
_chemical_formula_sum            'C9 H4 Ag3 Fe N7'
_chemical_formula_weight         589.65
_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                 97.410(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.5595(6)
_cell_length_b                   29.2286(10)
_cell_length_c                   12.2993(4)
_cell_measurement_temperature    290(2)
_cell_volume                     6259.8(6)
_diffrn_ambient_temperature      290(2)
_exptl_crystal_density_diffrn    2.501
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062559
Thermal and Light-Induced Two-step Spin Transition in a Novel Fe(II) 3D Polymer with Strong Metallophilic Interactions: Diffraction, Magnetic, Calorimetric and Visible Absorption Spectroscopic Studies of {Fe(pmd)[Ag(CN)2][Ag2(CN)3]}.
Niel, Virginie; Thompson, Amber L.; Goeta, Andrés E.; Enachescu, Cristian; Hauser, Andreas; Galet, Ana; Muñoz, M. Carmen; Real, José A; Organometallics  (2004) –; doi:10.1021/om0342053

data_4062560
_publ_section_title
;
Thermal and Light-Induced Two-step Spin Transition in a Novel Fe(II) 3D
Polymer with Strong Metallophilic Interactions: Diffraction, Magnetic,
Calorimetric and Visible Absorption Spectroscopic Studies of
{Fe(pmd)[Ag(CN)2][Ag2(CN)3]}.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0342053
_journal_year                    2004
_chemical_formula_sum            'C9 H4 Ag3 Fe N7'
_chemical_formula_weight         589.65
_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                 97.300(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.5596(8)
_cell_length_b                   29.2136(13)
_cell_length_c                   12.2539(6)
_cell_measurement_temperature    220(2)
_cell_volume                     6235.1(8)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    2.512
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062560