Tetrachlorido(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')platinum(IV) acetonitrile hemisolvate
Kim, Nam-Ho; Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 65 (2009) m224–; doi:10.1107/S1600536809002359

data_2220841
_publ_section_title
;
 Tetrachlorido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')platinum(IV)
 acetonitrile hemisolvate
;
_journal_coeditor_code           IM2096
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m224
_journal_paper_doi               10.1107/S1600536809002359
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pt Cl4 (C12 H8 N2)] , 0.5C2 H3 N'
_chemical_formula_moiety         '2(C12 H8 Cl4 N2 Pt) , C2 H3 N'
_chemical_formula_sum            'C26 H19 Cl8 N5 Pt2'
_chemical_formula_weight         1075.24
_chemical_name_systematic
;
Tetrachlorido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')platinum(IV)
acetonitrile hemisolvate
;
_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
_cell_angle_alpha                89.700(10)
_cell_angle_beta                 87.460(10)
_cell_angle_gamma                78.797(7)
_cell_formula_units_Z            2
_cell_length_a                   7.671(5)
_cell_length_b                   12.619(8)
_cell_length_c                   16.630(10)
_cell_measurement_reflns_used    907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.96
_cell_volume                     1577.6(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8700
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.564
_exptl_absorpt_correction_T_max  0.057
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.972
_refine_diff_density_min         -2.049
_refine_ls_extinction_coef       0.0069(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0696P)^2^+1.1983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                5250
_reflns_number_total             5856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2096.cif
_cod_data_source_block           I
_cod_original_cell_volume        1577(2)
_cod_database_code               2220841
_cod_database_fobs_code          2220841