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_2243672
_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          '[Ni (C11 H12 N P)2] (Cl O4)2, C H3 N O2'
_chemical_formula_moiety         'C22 H24 N2 Ni P2 2+, 2(Cl O4 -), C H3 N O2'
_chemical_formula_sum            'C23 H27 Cl2 N3 Ni O10 P2'
_chemical_formula_weight         697.02
_chemical_name_systematic
'(<i>SP</i>-4-2)-<i>cis</i>-Bis[8-(dimethylphosphanyl)quinoline-\k^2^<i>N</i>,<i>P</i>]nickel(II) bis(perchlorate) nitromethane monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.524(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8114(13)
_cell_length_b                   8.9398(6)
_cell_length_c                   18.0245(14)
_cell_measurement_reflns_used    20058
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.23
_cell_volume                     2821.8(4)
_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 0.998
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26671
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.237
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0596P)^2^+2.7492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                5440
_reflns_number_total             6459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2650sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243672
_cod_database_fobs_code          2243672
_shelx_estimated_absorpt_t_min   0.527
_shelx_estimated_absorpt_t_max   0.817
_shelx_hkl_checksum              21983
_shelx_res_checksum              672
_shelxl_version_number           .2013