Crystal structures of dichloridopalladium(II), -platinum(II) and -rhodium(III) complexes containing 8-(diphenylphosphanyl)quinoline
Suzuki, Takayoshi; Yamaguchi, Hiroshi; Fujiki, Masayuki; Hashimoto, Akira; Takagi, Hideo D.; Acta Crystallographica Section E 71 (2015) 447–451; doi:10.1107/S2056989015006076

data_2240536
_publ_section_title
;
 Crystal structures of dichloridopalladium(II), -platinum(II) and
 -rhodium(III) complexes containing 8-(diphenylphosphanyl)quinoline
;
_journal_coeditor_code           IS5392
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              447
_journal_page_last               451
_journal_paper_doi               10.1107/S2056989015006076
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pd Cl2 (C21 H16 N P)]'
_chemical_formula_moiety         'C21 H16 Cl2 N P Pd'
_chemical_formula_sum            'C21 H16 Cl2 N P Pd'
_chemical_formula_weight         490.62
_chemical_name_systematic
;
Dichlorido(8-diphenylphosphanylquinoline)palladium(II)
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.8197(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0293(5)
_cell_length_b                   15.2154(8)
_cell_length_c                   13.7936(6)
_cell_measurement_reflns_used    10456
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1894.07(17)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_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  0.0336
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18103
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.047
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Rigaku, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0416P)^2^+2.3772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                3913
_reflns_number_total             4283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5392sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1894.07(16)
_cod_database_code               2240536
_cod_database_fobs_code          2240536
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.855
_shelx_hkl_checksum              75237
_shelx_res_checksum              43174
_shelxl_version_number           .2013