Dichloridobis[(ferrocenylmethylidene)(furan-2-ylmethyl)amine-κ<i>N</i>]palladium(II)
Motswainyana, William M.; Onani, Martin O.; Lalancette, Roger A.; Acta Crystallographica Section E 68 (2012) m387–; doi:10.1107/S1600536812009191

data_2234349
_publ_section_title
;
 Dichloridobis[(ferrocenylmethylidene)(furan-2-ylmethyl)amine-\k<i>N</i>]palladium(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m387
_journal_paper_doi               10.1107/S1600536812009191
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe2 Pd (C5 H5)2 (C11 H10 N O)2 Cl2]'
_chemical_formula_moiety         'C32 H30 Cl2 Fe2 N2 O2 Pd'
_chemical_formula_sum            'C32 H30 Cl2 Fe2 N2 O2 Pd'
_chemical_formula_weight         763.58
_chemical_name_systematic
;
Dichloridobis[(ferrocenylmethylidene)(furan-2-ylmethyl)amine-\k<i>N</i>]
palladium(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.616(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2113(7)
_cell_length_b                   7.3439(5)
_cell_length_c                   16.3650(10)
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.58
_cell_measurement_theta_min      4.17
_cell_volume                     1442.47(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12086
_diffrn_reflns_theta_full        71.63
_diffrn_reflns_theta_max         71.63
_diffrn_reflns_theta_min         4.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.909
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008<i>a</i>; Parkin <i>et al.</i>, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.85
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                1886
_reflns_number_total             2598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2391.cif
_cod_data_source_block           I
_cod_original_cell_volume        1442.44(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234349
_cod_database_fobs_code          2234349