Crystal structure of dichloro{[anilino(phenylimino)methyl](propanimidoyl)azanide}-[h2-(N,N'-diphenylguanidinato)]platinum(IV) — deuterochloroform (1:1), PtCl2(C13H12N3)(C16H17N4) · CDCl3
Pavel V. Gushchin; Matti Haukka; Alexander V. Gribanov; Vadim Yu. Kukushkin; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 280–; doi:

data_8102667
_publ_section_title
;
 Crystal structure of
 dichloro{[anilino(phenylimino)methyl](propanimidoyl)azanide}-[h2-(N,N'-diphenylguanidinato)]platinum(IV)
 --- deuterochloroform (1:1), PtCl2(C13H12N3)(C16H17N4) &#x00B7; CDCl3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              280
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C29 H29 Cl2 N7 Pt, C D Cl3'
_chemical_formula_sum            'C30 H29 Cl5 D N7 Pt'
_chemical_formula_weight         861.96
_chemical_name_systematic
;
Dichloro[{anilino(phenylimino)methyl}{propanimidoyl}azanide][\h2-
(<i>N</i>,<i>N</i>'-diphenylguanidinato)]platinum(iv)
;
_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
_audit_update_record
;
2010-02-02 
;
_cell_angle_alpha                90
_cell_angle_beta                 100.804(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5550(12)
_cell_length_b                   14.1358(10)
_cell_length_c                   18.1512(15)
_cell_measurement_reflns_used    16253
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.0
_cell_volume                     3164.3(5)
_computing_cell_refinement       'EvalCCD (Duisenberg, 2003)'
_computing_data_collection       'Collect (Bruker, 2004)'
_computing_data_reduction        'EvalCCD '
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65894
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.13
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         9239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.019
_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^)+(0.0103P)^2^+3.1758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.033
_refine_ls_wR_factor_ref         0.037
_reflns_number_gt                7787
_reflns_number_total             9239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2920.cff
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8102667