Trichlorido[4-methoxy-2,6-bis(2-pyrimidin-2-yl-κ<i>N</i>)phenyl-κ<i>C</i>^1^]platinum(IV) acetonitrile monosolvate
Wu, Yang; Xie, Dahai; Zhang, Dengqing; Li, Xianying; Jin, Wusong; Acta Crystallographica Section E 68 (2012) m1210–m1211; doi:10.1107/S1600536812036410

data_2236331
_publ_section_title
;
 Trichlorido[4-methoxy-2,6-bis(2-pyrimidin-2-yl-\k<i>N</i>)phenyl-\k<i>C</i>^1^]platinum(IV)
 acetonitrile monosolvate
;
_journal_coeditor_code           HP2041
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1210
_journal_page_last               m1211
_journal_paper_doi               10.1107/S1600536812036410
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pt (C15 H11 N4 O) Cl3], C2 H3 N'
_chemical_formula_moiety         'C15 H11 Cl3 N4 O Pt, C2 H3 N'
_chemical_formula_sum            'C17 H14 Cl3 N5 O Pt'
_chemical_formula_weight         605.77
_chemical_name_systematic
;
Trichlorido[4-methoxy-2,6-bis(2-pyrimidin-2-yl-\k<i>N</i>)phenyl-
\k<i>C</i>^1^]platinum(IV) acetonitrile monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.955(2)
_cell_angle_beta                 80.033(2)
_cell_angle_gamma                70.619(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5739(8)
_cell_length_b                   10.3371(10)
_cell_length_c                   12.6610(12)
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.404
_cell_measurement_theta_min      4.640
_cell_volume                     986.09(16)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2000)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2000)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5788
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    7.539
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.134
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                3442
_reflns_number_total             3666
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2041.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2236331
_cod_database_fobs_code          2236331