{2-[(Benzylmethylamino)methyl]ferrocene-κ^2^<i>N</i>,<i>C</i>^1^}chloro(dimethyl sulfoxide-κ<i>S</i>)platinum(II)
Hong-Xing Wang; Hong-Fei Wu; Feng-Ying Geng; Ren-Qing Gao; Hui-Chao Zhou; Acta Crystallographica Section E 62 (2006) m192–m193; doi:10.1107/S1600536805042856

data_2208004
_publ_section_title
;{2-[(Benzylmethylamino)methyl]ferrocene-\k^2^<i>N</i>,<i>C</i>^1^}chloro(dimethyl
 sulfoxide-\k<i>S</i>)platinum(II)
;
_journal_coeditor_code           CI6737
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m192
_journal_page_last               m193
_journal_paper_doi               10.1107/S1600536805042856
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe Pt (C5 H5) (C14 H15 N) Cl (C2 H6 O S)]'
_chemical_formula_moiety         'C21 H26 Cl Fe N O Pt S'
_chemical_formula_sum            'C21 H26 Cl Fe N O Pt S'
_chemical_formula_weight         626.88
_chemical_melting_point          483
_chemical_name_systematic
;
{2-[(Benzylmethylamino)methyl]ferrocene-\k^2^N,C^1^}
chloro(dimethyl sulfoxide-\kS)platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.8420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3198(12)
_cell_length_b                   9.7102(9)
_cell_length_c                   18.3096(18)
_cell_measurement_reflns_used    7216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.37
_cell_volume                     2190.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11498
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.271
_exptl_absorpt_correction_T_max  0.312
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.772
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0191
_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^)+(0.0219P)^2^+0.9438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                3560
_reflns_number_total             3872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6737.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208004
_cod_database_fobs_code          2208004