Chloro[2-{1-[<i>N</i>-methyl-<i>N</i>-(4-methylbenzyl)amino]ethyl}ferrocenyl-κ^2^<i>N</i>,<i>C</i>^1^](triphenylphosphine-κ<i>P</i>)palladium(II)
Feng-Ying Geng; Jian Xu; Hong-Fei Wu; Ren-Qing Gao; Hong-Xing Wang; Acta Crystallographica Section E 62 (2006) m1912–m1913; doi:10.1107/S1600536806027759

data_2209974
_publ_section_title
Chloro[2-{1-[<i>N</i>-methyl-<i>N</i>-(4-methylbenzyl)amino]ethyl}ferrocenyl-\k^2^<i>N</i>,<i>C</i>^1^](triphenylphosphine-\k<i>P</i>)palladium(II)
_journal_coeditor_code           OM2036
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1912
_journal_page_last               m1913
_journal_paper_doi               10.1107/S1600536806027759
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe Pd (C5 H5) (C16 H19 N) Cl (C18 H15 P)]'
_chemical_formula_moiety         'C39 H39 Cl Fe N P Pd'
_chemical_formula_sum            'C39 H39 Cl Fe N P Pd'
_chemical_formula_weight         750.38
_chemical_melting_point          473
_chemical_name_systematic
;
Chloro[2-{1-[N-(4-methylbenzyl)-N-methylamino]ethyl}ferrocenyl-
\k^2^N,C^1^](triphenylphosphine-\kP)palladium(II)
;
_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           SHELXL97
_cell_angle_alpha                92.012(5)
_cell_angle_beta                 105.451(4)
_cell_angle_gamma                115.978(4)
_cell_formula_units_Z            2
_cell_length_a                   10.305(3)
_cell_length_b                   10.681(4)
_cell_length_c                   17.584(6)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.25
_cell_volume                     1651.1(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9065
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4565
_reflns_number_total             5765
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2036.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1651.0(10)
_cod_database_code               2209974
_cod_database_fobs_code          2209974