Chlorido{1-[(dimethylamino)methyl]ferrocenyl-κ^2^<i>C</i>^2^,<i>N</i>}(triphenylstibine-κ<i>Sb</i>)palladium(II)
Pérez, Diego; Sharma, Pankaj; Sharma, Manju; Hernández, Simón; Acta Crystallographica Section E 69 (2013) m372–; doi:10.1107/S1600536813015109

data_2238275
_publ_section_title
;
 Chlorido{1-[(dimethylamino)methyl]ferrocenyl-\k^2^<i>C</i>^2^,<i>N</i>}(triphenylstibine-\k<i>Sb</i>)palladium(II)
;
_journal_coeditor_code           VN2072
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m372
_journal_paper_doi               10.1107/S1600536813015109
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe Pd Cl (C5 H5) (C8 H11 N) (C18 H15 Sb)]'
_chemical_formula_moiety         'C31 H31 Cl Fe N Pd Sb'
_chemical_formula_sum            'C31 H31 Cl Fe N Pd Sb'
_chemical_formula_weight         737.02
_chemical_name_systematic
Chlorido{1-[(dimethylamino)methyl]ferrocenyl-\k^2^<i>C</i>^1^,<i>N</i>}(triphenylstibine-\k<i>Sb</i>)palladium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.9840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3138(6)
_cell_length_b                   19.8865(12)
_cell_length_c                   13.7584(9)
_cell_measurement_reflns_used    5485
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.76
_cell_measurement_theta_min      2.23
_cell_volume                     2818.1(3)
_computing_cell_refinement       'SAINT  (Bruker, 2007)'
_computing_data_collection       'SMART  (Bruker, 2007)'
_computing_data_reduction        'SAINT  (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'omega scans'
_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  0.0479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23494
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.801
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.7973
_exptl_absorpt_correction_T_min  0.4899
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0270P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                4107
_reflns_number_total             5158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2072.cif
_cod_data_source_block           I
_cod_database_code               2238275
_cod_database_fobs_code          2238275
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.810
_shelx_hkl_checksum              9621
_shelx_res_checksum              35168
_shelxl_version_number           20.13