Chloro(2-{[<i>N</i>-(4-methoxybenzyl)methylamino]methyl}ferrocene-κ^2^<i>N</i>,<i>C</i>^1^)(triphenylphosphine-κ<i>P</i>)palladium(II)
Hong-Xing Wang; Hong-Fei Wu; Ren-Qing Gao; Feng-Ying Geng; Ying-Jie Li; Acta Crystallographica Section E 62 (2006) m190–m191; doi:10.1107/S1600536805042844

data_2208003
_publ_section_title
Chloro(2-{[<i>N</i>-(4-methoxybenzyl)methylamino]methyl}ferrocene-\k^2^<i>N</i>,<i>C</i>^1^)(triphenylphosphine-\k<i>P</i>)palladium(II)
_journal_coeditor_code           CI6736
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m190
_journal_page_last               m191
_journal_paper_doi               10.1107/S1600536805042844
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Fe Pd (C5 H5) (C15 H17 N O) Cl (C18 H15 P)]'
_chemical_formula_moiety         'C38 H37 Cl Fe N O P Pd'
_chemical_formula_sum            'C38 H37 Cl Fe N O P Pd'
_chemical_formula_weight         752.36
_chemical_melting_point          489
_chemical_name_systematic
;
Chloro(2-{[N-(4-methoxybenzyl)methylamino]methyl}ferrocene-\k^2^N,C^1^)
(triphenylphosphine-\kP)palladium(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                 106.128(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6945(19)
_cell_length_b                   16.1753(17)
_cell_length_c                   12.1585(13)
_cell_measurement_reflns_used    6333
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.40
_cell_volume                     3343.0(6)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18615
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6828
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0342P)^2^+0.4688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                5059
_reflns_number_total             6828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6736.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208003
_cod_database_fobs_code          2208003