LMucko/crystallography-open-database huggingface dataset:
Heterometallic titanium-organic frameworks by metal-induced dynamic topological transformations.
M Padial, Natalia; Lerma-Berlanga, Belen; Almora-Barrios, Neyvis; Castells-Gil, Javier; da Silva, Ivan; de la Mata, María; Molina, Sergio I.; Hernández-Saz, Jesús; Platero-Prats, Ana E; Tatay, Sergio; Marti-Gastaldo, Carlos; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00117

data_4134580
_publ_section_title
;
 Heterometallic titanium-organic frameworks by metal-induced dynamic
 topological transformations.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00117
_journal_year                    2020
_chemical_formula_moiety         'C306 H102 O272 Ti17 Co34, 118.8(O)'
_chemical_formula_sum            'C306 H102 Co34 O390.8 Ti17'
_chemical_formula_weight         12848.29
_chemical_name_mineral           MUV-101(Co)
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   73.5784(8)
_cell_length_b                   73.5784(8)
_cell_length_c                   73.5784(8)
_cell_measurement_temperature    298
_cell_volume                     398337(8)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BL-04, MSPD at ALBA synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44265540
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    0.85705
_exptl_crystal_description       powder
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        5.13397558
_pd_proc_ls_prof_wR_expected     3.94736611
_pd_proc_ls_prof_wR_factor       6.99701244
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.77257752
_refine_ls_R_factor_all          3.79004862
_refine_ls_shift/su_max          0.001
_cod_data_source_file            ja0c00117_si_002.cif
_cod_data_source_block           MUV-101(Co)
_cod_original_cell_volume        398338(13)
_cod_original_formula_sum        'C306 H102 O390.8 Ti17 Co34'
_cod_database_code               4134580
Reactions of 8-Aminoquinoline with Diorganotin Dichlorides
Bengtson, Annemette; Goh, Ngoh Khang; Hazell, Alan; Khoo, Lian Ee; Ouyang, Jiexiang; Pedersen, Kristian Ronning; Acta Chemica Scandinavica 50 (1996) 1020–1024; doi:10.3891/acta.chem.scand.50-1020

data_1557689
_publ_section_title
;
 Reactions of 8-Aminoquinoline with Diorganotin Dichlorides
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1020
_journal_page_last               1024
_journal_paper_doi               10.3891/acta.chem.scand.50-1020
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C21 H18 Cl2 N2 Sn'
_chemical_formula_weight         488.01
_chemical_name_common
;
diphenyldichloro(8-aminoquinoline)tin(IV)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                97.426(7)
_cell_angle_beta                 81.853(7)
_cell_angle_gamma                109.620(6)
_cell_formula_units_Z            2
_cell_length_a                   10.1879(10)
_cell_length_b                   10.6335(11)
_cell_length_c                   9.9927(9)
_cell_volume                     1005.52(17)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.5489
_exptl_crystal_density_diffrn    1.612
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4908
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.041
_cod_data_source_file            Acta-Chem-Scand-1996-50-1020-1.cif
_cod_data_source_block           1
_cod_database_code               1557689
Reactions of 8-Aminoquinoline with Diorganotin Dichlorides
Bengtson, Annemette; Goh, Ngoh Khang; Hazell, Alan; Khoo, Lian Ee; Ouyang, Jiexiang; Pedersen, Kristian Ronning; Acta Chemica Scandinavica 50 (1996) 1020–1024; doi:10.3891/acta.chem.scand.50-1020

data_1557690
_publ_section_title
;
 Reactions of 8-Aminoquinoline with Diorganotin Dichlorides
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1020
_journal_page_last               1024
_journal_paper_doi               10.3891/acta.chem.scand.50-1020
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C9 H9 Cl N2'
_chemical_formula_weight         180.64
_chemical_name_common
;
8-Aminoquinolinium chloride
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 94.380(11)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.9650(17)
_cell_length_b                   8.2078(19)
_cell_length_c                   15.4031(32)
_cell_volume                     878.0(3)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.3752
_exptl_crystal_density_diffrn    1.366
_refine_ls_number_parameters     145
_refine_ls_number_reflns         788
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.043
_cod_data_source_file            Acta-Chem-Scand-1996-50-1020-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        878.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557690
Synthesis and Crystal Structure of trans-3-(4-Acetoxy-3-methoxyphenyl)-8-acetyloxy-2-methyl-2,3-dihydro- 1,4-benzodioxine
Lariucci, Carlito; Inumaru, Aurea Tamae; Barata, Lauro Euclides Soares; de Azevedo, Neucirio Ricardo; Ferri, Pedro Henrique; Acta Chemica Scandinavica 50 (1996) 1025–1029; doi:10.3891/acta.chem.scand.50-1025

data_1557691
_publ_section_title
;
 Synthesis and Crystal Structure of
 trans-3-(4-Acetoxy-3-methoxyphenyl)-8-acetyloxy-2-methyl-2,3-dihydro-
 1,4-benzodioxine
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1025
_journal_page_last               1029
_journal_paper_doi               10.3891/acta.chem.scand.50-1025
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C20 H20 O7'
_chemical_formula_weight         372
_chemical_name_common
;
trans-3-(4-Acetoxy-3-methoxyphenyl)-8-acetyloxy-2-methyl-2,3-dihydro-
1,4-benzodioxine
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 109.14(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.524(2)
_cell_length_b                   11.959(2)
_cell_length_c                   14.284(1)
_cell_volume                     1859.7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.52
_exptl_crystal_density_diffrn    1.33
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1637
_refine_ls_R_factor_gt           0.059
_cod_data_source_file            Acta-Chem-Scand-1996-50-1025.cif
_cod_data_source_block           1
_cod_depositor_comments
;
H5 and H6 coordinates veryprobably in error
y coordinate of H5 guessed to be 1.1516 instead of 1.5116
more difficult to guess for H6 let unchanged
;
_cod_original_cell_volume        1860.3(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1557691
trans-Influence on Bond Distances in Platinum(II) Complexes. Structures of trans-[PtPhI(Me2S)2] and trans-[PtI2(Me2S)2]
Lovqvist, Karin C.; Wendt, Ola F.; Leipoldt, Johann G.; Acta Chemica Scandinavica 50 (1996) 1069–1073; doi:10.3891/acta.chem.scand.50-1069

data_1557698
_publ_section_title
;
 trans-Influence on Bond Distances in Platinum(II) Complexes. Structures
 of trans-[PtPhI(Me2S)2] and trans-[PtI2(Me2S)2]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1069
_journal_page_last               1073
_journal_paper_doi               10.3891/acta.chem.scand.50-1069
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C10 H5 I Pt S2'
_chemical_formula_weight         511.24
_chemical_name_common
;
trans-[Iodophenylbis(dimethylsulfide)platinum(II)]
trans-[PtPhI(Me2S)2]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 105.444(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.7126(4)
_cell_length_b                   18.779(1)
_cell_length_c                   9.1054(4)
_cell_volume                     1435.98(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    12.25
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_F_000             912
_refine_ls_goodness_of_fit_ref   2.28
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2381
_refine_ls_R_factor_gt           0.054
_refine_ls_wR_factor_gt          0.063
_cod_data_source_file            Acta-Chem-Scand-1996-50-1069-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557698
trans-Influence on Bond Distances in Platinum(II) Complexes. Structures of trans-[PtPhI(Me2S)2] and trans-[PtI2(Me2S)2]
Lovqvist, Karin C.; Wendt, Ola F.; Leipoldt, Johann G.; Acta Chemica Scandinavica 50 (1996) 1069–1073; doi:10.3891/acta.chem.scand.50-1069

data_1557699
_publ_section_title
;
 trans-Influence on Bond Distances in Platinum(II) Complexes. Structures
 of trans-[PtPhI(Me2S)2] and trans-[PtI2(Me2S)2]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1069
_journal_page_last               1073
_journal_paper_doi               10.3891/acta.chem.scand.50-1069
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C4 I2 Pt S2'
_chemical_formula_weight         561.04
_chemical_name_common
;
trans[diiodobis(dimethylsulfide)platinum(II)]
trans-[PtI2(Me2S)2]
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.67(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.641(2)
_cell_length_b                   6.046(1)
_cell_length_c                   12.845(2)
_cell_volume                     1189.6(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    17.23
_exptl_crystal_density_diffrn    3.133
_exptl_crystal_F_000             960
_refine_ls_goodness_of_fit_ref   1.88
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1234
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_gt          0.051
_cod_data_source_file            Acta-Chem-Scand-1996-50-1069-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557699
Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of Hexachlorotellurate(IV), [C6H5(CH3)3N]2[TeCl6], catena-poly[(Di-mu-chlorobis{tetrachlorotellurate(IV)})-mu-bromine], [C6H5(CH3)3N]2n[Te2Cl10.Br2]n and Di-mu-chlorobis{tetrachlorotellurate(IV)} catena-poly[(mu-chlorobis{pentachlorotellurate(IV)})-mu-iodine(I)], [C6H5(CH3)3N]4n[Te2Cl10]n[Te2Cl11.I]n
Hauge, Sverre; Maroy, Kjartan; Acta Chemica Scandinavica 50 (1996) 1095–1101; doi:10.3891/acta.chem.scand.50-1095

data_1557700
_publ_section_title
;
 Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of
 Hexachlorotellurate(IV), [C6H5(CH3)3N]2[TeCl6],
 catena-poly[(Di-mu-chlorobis{tetrachlorotellurate(IV)})-mu-bromine],
 [C6H5(CH3)3N]2n[Te2Cl10.Br2]n and
 Di-mu-chlorobis{tetrachlorotellurate(IV)}
 catena-poly[(mu-chlorobis{pentachlorotellurate(IV)})-mu-iodine(I)],
 [C6H5(CH3)3N]4n[Te2Cl10]n[Te2Cl11.I]n
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1095
_journal_page_last               1101
_journal_paper_doi               10.3891/acta.chem.scand.50-1095
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C18 H28 Cl6 N2 Te'
_chemical_formula_weight         612.8
_chemical_name_common
;
Phenyltrimethylammonium Salt of Hexachlorotellurate(IV)
[C6H5(CH3)3N]2[TeCl6]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 104.51(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   13.965(3)
_cell_length_b                   10.292(2)
_cell_length_c                   8.608(2)
_cell_volume                     1197.7(5)
_diffrn_ambient_temperature      93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.93
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             608
_refine_ls_goodness_of_fit_ref   1.573
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2648
_refine_ls_R_factor_gt           0.018
_refine_ls_wR_factor_gt          0.022
_cod_data_source_file            Acta-Chem-Scand-996-50-1095-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1197.7(9)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C18 H28 N2 Cl6 Te'
_cod_database_code               1557700
Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of Hexachlorotellurate(IV), [C6H5(CH3)3N]2[TeCl6], catena-poly[(Di-mu-chlorobis{tetrachlorotellurate(IV)})-mu-bromine], [C6H5(CH3)3N]2n[Te2Cl10.Br2]n and Di-mu-chlorobis{tetrachlorotellurate(IV)} catena-poly[(mu-chlorobis{pentachlorotellurate(IV)})-mu-iodine(I)], [C6H5(CH3)3N]4n[Te2Cl10]n[Te2Cl11.I]n
Hauge, Sverre; Maroy, Kjartan; Acta Chemica Scandinavica 50 (1996) 1095–1101; doi:10.3891/acta.chem.scand.50-1095

data_1557701
_publ_section_title
;
 Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of
 Hexachlorotellurate(IV), [C6H5(CH3)3N]2[TeCl6],
 catena-poly[(Di-mu-chlorobis{tetrachlorotellurate(IV)})-mu-bromine],
 [C6H5(CH3)3N]2n[Te2Cl10.Br2]n and
 Di-mu-chlorobis{tetrachlorotellurate(IV)}
 catena-poly[(mu-chlorobis{pentachlorotellurate(IV)})-mu-iodine(I)],
 [C6H5(CH3)3N]4n[Te2Cl10]n[Te2Cl11.I]n
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1095
_journal_page_last               1101
_journal_paper_doi               10.3891/acta.chem.scand.50-1095
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C18 H28 Br2 Cl10 N2 Te2'
_chemical_formula_weight         1042.0
_chemical_name_common
;
catena-poly[(Di-mu-chlorobis{tetrachlorotellurate(IV)})-mu-bromine]
[C6H5(CH3)3N]2n[Te2Cl10.Br2]n
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                95.93(2)
_cell_angle_beta                 103.27(2)
_cell_angle_gamma                90.44(2)
_cell_formula_units_Z            1
_cell_length_a                   8.672(1)
_cell_length_b                   8.785(1)
_cell_length_c                   11.565(1)
_cell_volume                     852.50(18)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.84
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_F_000             494
_refine_ls_goodness_of_fit_ref   1.569
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3025
_refine_ls_R_factor_gt           0.029
_refine_ls_wR_factor_gt          0.034
_cod_data_source_file            Acta-Chem-Scand-996-50-1095-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        852.5(3)
_cod_original_formula_sum        'C18 H28 N2 Br2 Cl10 Te2'
_cod_database_code               1557701
Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of Hexachlorotellurate(IV), [C6H5(CH3)3N]2[TeCl6], catena-poly[(Di-mu-chlorobis{tetrachlorotellurate(IV)})-mu-bromine], [C6H5(CH3)3N]2n[Te2Cl10.Br2]n and Di-mu-chlorobis{tetrachlorotellurate(IV)} catena-poly[(mu-chlorobis{pentachlorotellurate(IV)})-mu-iodine(I)], [C6H5(CH3)3N]4n[Te2Cl10]n[Te2Cl11.I]n
Hauge, Sverre; Maroy, Kjartan; Acta Chemica Scandinavica 50 (1996) 1095–1101; doi:10.3891/acta.chem.scand.50-1095

data_1557702
_publ_section_title
;
 Syntheses and Crystal Structures of Phenyltrimethylammonium Salts of
 Hexachlorotellurate(IV), [C6H5(CH3)3N]2[TeCl6],
 catena-poly[(Di-mu-chlorobis{tetrachlorotellurate(IV)})-mu-bromine],
 [C6H5(CH3)3N]2n[Te2Cl10.Br2]n and
 Di-mu-chlorobis{tetrachlorotellurate(IV)}
 catena-poly[(mu-chlorobis{pentachlorotellurate(IV)})-mu-iodine(I)],
 [C6H5(CH3)3N]4n[Te2Cl10]n[Te2Cl11.I]n
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1095
_journal_page_last               1101
_journal_paper_doi               10.3891/acta.chem.scand.50-1095
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C36 H56 Cl21 I N4 Te4'
_chemical_formula_weight         1926.7
_chemical_name_common
;
Di-mu-chlorobis{tetrachlorotellurate(IV)} 
catena-poly[(mu-chlorobis{pentachlorotellurate(IV)})-mu-iodine(I)]
[C6H5(CH3)3N]4n[Te2Cl10]n[Te2Cl11.I]n
;
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.952(1)
_cell_length_b                   16.475(2)
_cell_length_c                   16.923(2)
_cell_volume                     3332.3(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.08
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_F_000             1836
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1883
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            Acta-Chem-Scand-996-50-1095-3.cif
_cod_data_source_block           3
_cod_original_cell_volume        3332.2(10)
_cod_original_formula_sum        'C36 H56 N4 Cl21 I Te4'
_cod_database_code               1557702
Crystal Structures and Spectroscopic Properties of trans-N,P-[Pt(ppy)(Pmor3)Cl] and trans-N,P-[Pt(tpy)(Pmor3)Cl].CH3CN [ppy = N,C'-chelated 2-phenylpyridinate, tpy = N,C'-Chelated 2-(2'-thienyl)pyridinate, Pmor3 = tris(morpholino)phosphine]
Balashev, Konstantin P.; Engebretsen, Thoralf; Kvam, Per-Inge; Maartmann-Moe, Knut; Puzyk, Michael V.; Songstad, Jon; Acta Chemica Scandinavica 50 (1996) 1108–1115; doi:10.3891/acta.chem.scand.50-1108

data_1557714
_publ_section_title
;
 Crystal Structures and Spectroscopic Properties of
 trans-N,P-[Pt(ppy)(Pmor3)Cl] and trans-N,P-[Pt(tpy)(Pmor3)Cl].CH3CN [ppy
 = N,C'-chelated 2-phenylpyridinate, tpy = N,C'-Chelated
 2-(2'-thienyl)pyridinate, Pmor3 = tris(morpholino)phosphine]
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1108
_journal_page_last               1115
_journal_paper_doi               10.3891/acta.chem.scand.50-1108
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C23 H36 Cl N4 O3 P Pt'
_chemical_formula_weight         677.1
_chemical_name_common
;
trans-N,P-[Pt(ppy)(Pmor3)Cl]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 91.27(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.192(5)
_cell_length_b                   15.593(2)
_cell_length_c                   18.178(4)
_cell_volume                     4871.9(19)
_diffrn_ambient_temperature      93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.035
_exptl_crystal_density_diffrn    1.964
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_number_reflns         6004
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.028
_cod_data_source_file            Acta-Chem-Scand-1996-50-1108-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Formula not given, H number guessed to be 36...
;
_cod_original_cell_volume        4879(3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1557714