Dichlorido{[2-(diphenylphosphino)phenyliminomethyl]ferrocene-κ^2^<i>N</i>,<i>P</i>}palladium(II) dichloromethane hemisolvate
Liu, Huanyu; Shen, Dongsheng; Acta Crystallographica Section E 65 (2009) m8–; doi:10.1107/S1600536808039949

data_2220663
_publ_section_title
;Dichlorido{[2-(diphenylphosphino)phenyliminomethyl]ferrocene-\k^2^<i>N</i>,<i>P</i>}palladium(II)
 dichloromethane hemisolvate
;
_journal_coeditor_code           XU2460
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m8
_journal_paper_doi               10.1107/S1600536808039949
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Fe Pd (C5 H5) Cl2 (C24 H19 N P)], 0.5C H2 Cl2'
_chemical_formula_moiety         'C29 H24 Cl2 Fe N P Pd, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C29.5 H25 Cl3 Fe N P Pd'
_chemical_formula_weight         693.08
_chemical_name_systematic
;
Dichlorido{[2-(diphenylphosphino)phenyliminomethyl]ferrocene-
\k^2^<i>N</i>,<i>P</i>}palladium(II) dichloromethane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.9672(4)
_cell_angle_beta                 89.1170(10)
_cell_angle_gamma                70.3297(4)
_cell_formula_units_Z            4
_cell_length_a                   11.7559(4)
_cell_length_b                   11.8798(4)
_cell_length_c                   21.8200(7)
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      3.06
_cell_volume                     2822.55(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker SMART 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21205
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'brown yellow'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12145
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0285
_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^)+(0.04P)^2^+0.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                9726
_reflns_number_total             12145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2460.cif
_cod_data_source_block           I
_cod_original_cell_volume        2789.51(16)
_cod_original_formula_sum        'C29.5 H25 Cl3 Fe1 N1 P1 Pd1'
_cod_database_code               2220663