[2-Acetylpyridine 1,1-(hexane-1,6-diyl)thiosemicarbazone-κ^3^<i>N</i>,<i>N</i>',<i>S</i>]chloroplatinum(II)
Kruszynski, Rafal; Bartczak, Tadeusz J.; Acta Crystallographica Section E 61 (2005) m2376–m2378; doi:10.1107/S1600536805033398

data_2207327
_publ_section_title
;[2-Acetylpyridine
 1,1-(hexane-1,6-diyl)thiosemicarbazone-\k^3^<i>N</i>,<i>N</i>',<i>S</i>]chloroplatinum(II)
;
_journal_coeditor_code           RN6064
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2376
_journal_page_last               m2378
_journal_paper_doi               10.1107/S1600536805033398
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pt (C14 H19 N4 S) Cl]'
_chemical_formula_moiety         'C14 H19 Cl N4 Pt S'
_chemical_formula_sum            'C14 H19 Cl N4 Pt S'
_chemical_formula_weight         505.93
_chemical_name_common
;
(Achexim-S,N,N')-chloro-platinium(II)
;
_chemical_name_systematic
;
[2-Acetylpyridine
1,1-(hexane-1,6-diyl)thiosemicarbazone-\k^3^N,N',S]chloroplatinum(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.272(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2976(11)
_cell_length_b                   24.999(2)
_cell_length_c                   9.2074(14)
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     1627.9(4)
_computing_cell_refinement       'CrysAlis RED (UNIL IC and Kuma, 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC and Kuma, 2000)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'MERCURY (Version 1.4; Bruno et al., 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16639
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        4.31
_diffrn_standards_interval_time  33.33
_diffrn_standards_number         67
_exptl_absorpt_coefficient_mu    8.910
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.989
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0001P)^2^+11.6759P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                2556
_reflns_number_total             2900
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6064.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' tag value 'yse' was replaced with 'yes' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207327
_cod_database_fobs_code          2207327