Crystal and molecular structures of dichloridopalladium(II) containing 2-methyl- or 2-phenyl-8-(diphenyphosphanyl)quinoline
Mori, Masatoshi; Namioka, Atsushi; Suzuki, Takayoshi; Acta Crystallographica Section E 77 (2021) 52–57; doi:10.1107/S2056989020016096

data_2243707
_publ_section_title
;
 Crystal and molecular structures of dichloridopalladium(II) containing
 2-methyl- or 2-phenyl-8-(diphenyphosphanyl)quinoline
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              52
_journal_page_last               57
_journal_paper_doi               10.1107/S2056989020016096
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Pd Cl2 (C27 H20 N P)]'
_chemical_formula_moiety         'C27 H20 Cl2 N P Pd'
_chemical_formula_sum            'C27 H20 Cl2 N P Pd'
_chemical_formula_weight         566.71
_chemical_name_systematic
Dichlorido[8-(diphenylphosphanyl)-2-phenylquinoline-\k^2^<i>N</i.,<i>P</i>]palladium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.011(4)
_cell_angle_beta                 90.426(4)
_cell_angle_gamma                109.827(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6582(13)
_cell_length_b                   9.8765(14)
_cell_length_c                   13.0748(14)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.04
_cell_volume                     1143.4(3)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2010)
;
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>Il Milione</i> (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      188(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11339
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0323P)^2^+0.2021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                4682
_reflns_number_total             5194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5591sup1.cif
_cod_data_source_block           complex2
_cod_database_code               2243707
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.805
_shelx_hkl_checksum              81209
_shelx_res_checksum              99991
_cod_database_fobs_code 2243707