Dichlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]-2-methylaniline}palladium(II) acetonitrile monosolvate
Motswainyana, William M.; Onani, Martin O.; Jacobs, Jeroen; Van Meervelt, Luc; Acta Crystallographica Section C 69 (2013) 209–211; doi:10.1107/S0108270113002333

data_2018836
_publ_section_title
;
 Dichlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]-2-methylaniline}palladium(II)
 acetonitrile monosolvate
;
_journal_coeditor_code           SK3474
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              209
_journal_page_last               211
_journal_paper_doi               10.1107/S0108270113002333
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd Cl2 (C26 H22 N P)] , C2 H3 N'
_chemical_formula_moiety         'C26 H22 Cl2 N P Pd, C2 H3 N'
_chemical_formula_sum            'C28 H25 Cl2 N2 P Pd'
_chemical_formula_weight         597.77
_chemical_name_systematic
'Dichlorido{<i>N</i>-[2-(diphenylphosphanyl)benzylidene]-2-methylaniline}palladium(II) acetonitrile monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 128.423(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.350(3)
_cell_length_b                   9.9963(3)
_cell_length_c                   20.8851(16)
_cell_measurement_reflns_used    5198
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      26.3143
_cell_measurement_theta_min      2.9113
_cell_volume                     5291.2(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Agilent SuperNova diffractometer (single source at offset, Eos detector)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10592
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0255P)^2^+11.5559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                4721
_reflns_number_total             5391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3474.cif
_cod_data_source_block           I
_cod_original_cell_volume        5291.3(12)
_cod_database_code               2018836
_cod_database_fobs_code          2018836