Dichlorido[<i>N</i>-(<i>N</i>,<i>N</i>-dimethylcarbamimidoyl)-<i>N</i>',<i>N</i>',4-trimethylbenzohydrazonamide]platinum(II) nitromethane hemisolvate
Bolotin, Dmitrii S.; Bokach, Nadezha A.; Haukka, Matti; Acta Crystallographica Section E 70 (2014) m131–m132; doi:10.1107/S1600536814003894

data_2239271
_publ_section_title
;
 Dichlorido[<i>N</i>-(<i>N</i>,<i>N</i>-dimethylcarbamimidoyl)-<i>N</i>',<i>N</i>',4-trimethylbenzohydrazonamide]platinum(II)
 nitromethane hemisolvate
;
_journal_coeditor_code           ZQ2215
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m131
_journal_page_last               m132
_journal_paper_doi               10.1107/S1600536814003894
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pt Cl2 (C13 H21 N5)], 0.5C H3 N O2'
_chemical_formula_moiety         'C13 H21 Cl2 N5 Pt, 0.5(C H3 N O2)'
_chemical_formula_sum            'C13.5 H22.5 Cl2 N5.5 O Pt'
_chemical_formula_weight         543.86
_chemical_name_systematic
;Dichlorido[<i>N</i>-(<i>N</i>,<i>N</i>-dimethylcarbamimidoyl)-<i>N</i>',<i>N</i>',4-trimethylbenzohydrazonamide]platinum(II)
nitromethane hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.2550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.7561(3)
_cell_length_b                   15.1847(3)
_cell_length_c                   14.5191(2)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.39
_cell_measurement_theta_min      3.20
_cell_volume                     3690.10(11)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker Software, 2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38976
_diffrn_reflns_theta_full        36.48
_diffrn_reflns_theta_max         36.48
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    7.906
_exptl_absorpt_correction_T_max  0.297
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.007
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         9015
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0153
_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^)+(0.0133P)^2^+5.9064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0347
_reflns_number_gt                8276
_reflns_number_total             9015
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2215sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        3690.10(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C13.5 H22.5 Cl2 N5.5 O1 Pt1'
_cod_database_code               2239271
_cod_database_fobs_code          2239271