[2,6-Bis(5-methyl-2-pyridyl)phenyl-κ^3^<i>N</i>,<i>C</i>^1^,<i>N</i>']chloridoplatinum(II)
Taichi Abe; Kazuteru Shinozaki; Noriaki Ikeda; Takayoshi Suzuki; Acta Crystallographica Section C 63 (2007) m456–m458; doi:10.1107/S0108270107044009

data_2016183
_publ_section_title
'[2,6-Bis(5-methyl-2-pyridyl)phenyl-\k^3^<i>N</i>,<i>C</i>^1^,<i>N</i>']chloridoplatinum(II)'
_journal_coeditor_code           BM3040
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m456
_journal_page_last               m458
_journal_paper_doi               10.1107/S0108270107044009
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt Cl (C18 H15 N2)]'
_chemical_formula_moiety         'C18 H15 Cl N2 Pt'
_chemical_formula_sum            'C18 H15 Cl N2 Pt'
_chemical_formula_weight         489.86
_chemical_name_systematic
Chlorido[1,3-di(5-methyl-2-pyridyl)phenyl-\k3N,N',C2]platinum(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.092(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.657(4)
_cell_length_b                   12.969(5)
_cell_length_c                   12.962(6)
_cell_measurement_reflns_used    12459
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1551.7(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14606
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    9.211
_exptl_absorpt_correction_T_max  0.4594
_exptl_absorpt_correction_T_min  0.2602
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHAPE; Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       0.00142(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.012P)^2^+1.691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                3301
_reflns_number_total             3524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bm3040.cif
_cod_data_source_block           I
_cod_database_code               2016183
_cod_database_fobs_code          2016183