Comparison of molecular structures of <i>cis</i>-bis[8-(dimethylphosphanyl)quinoline]nickel(II) and -platinum(II) complex cations
Mori, Masatoshi; Suzuki, Takayoshi; Acta Crystallographica Section E 76 (2020) 1813–1817; doi:10.1107/S2056989020014437

data_2243673
_publ_section_title
;
 Comparison of molecular structures of
 <i>cis</i>-bis[8-(dimethylphosphanyl)quinoline]nickel(II) and
 -platinum(II) complex cations
;
_journal_coeditor_code           PK2650
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1813
_journal_page_last               1817
_journal_paper_doi               10.1107/S2056989020014437
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Pt (C11 H12 N P)2] (B F4)2, C2 H3 N'
_chemical_formula_moiety         'C22 H24 N2 P2 Pt 2+, 2(B F4 -), C2 H3 N'
_chemical_formula_sum            'C24 H27 B2 F8 N3 P2 Pt'
_chemical_formula_weight         788.13
_chemical_name_systematic
;(<i>SP</i>-4-2)-<i>cis</i>-Bis[8-(dimethylphosphanyl)quinoline-\k^2^<i>N</i>,<i>P</i>]platinum(II) bis(tetrafluoroborate) acetonitrile
monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.3931(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9102(3)
_cell_length_b                   21.0833(5)
_cell_length_c                   16.7519(4)
_cell_measurement_reflns_used    31045
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.12
_cell_volume                     2781.40(14)
_computing_cell_refinement
;
RAPID AUTO (Rigaku, 1998)
;
_computing_data_collection
;
RAPID AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2010)
;
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker Software, 2017)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      188(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.115
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.234
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+9.8949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                5435
_reflns_number_total             6350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2650sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        2781.42(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243673
_cod_database_fobs_code          2243673
_shelx_estimated_absorpt_t_min   0.303
_shelx_estimated_absorpt_t_max   0.623
_shelx_hkl_checksum              78694
_shelx_res_checksum              21501