{2-[1-(<i>N</i>-Benzyl-<i>N</i>-methylamino)ethyl]ferrocenyl- κ^2^<i>N</i>,<i>C</i>^1^}chloro(triphenylphosphine-κ<i>P</i>)palladium(II)
Hong-Xing Wang; Feng-Ying Geng; Jian Xu; Hong-Fei Wu; Ren-Qing Gao; Acta Crystallographica Section E 62 (2006) m1485–m1486; doi:10.1107/S1600536806020307

data_2209613
_publ_section_title
;
 {2-[1-(<i>N</i>-Benzyl-<i>N</i>-methylamino)ethyl]ferrocenyl-
 \k^2^<i>N</i>,<i>C</i>^1^}chloro(triphenylphosphine-\k<i>P</i>)palladium(II)
;
_journal_coeditor_code           OB2021
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1485
_journal_page_last               m1486
_journal_paper_doi               10.1107/S1600536806020307
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd (C5 H5) (C15 H17 N1) Cl (C18 H15 P)]'
_chemical_formula_moiety         'C38 H37 Cl Fe N P Pd'
_chemical_formula_sum            'C38 H37 Cl Fe N P Pd'
_chemical_formula_weight         736.36
_chemical_melting_point          473
_chemical_name_systematic
;
{2-[1-(N-Benzyl-N-methylamino)ethyl]ferrocenyl-
\k^2^N,C^1^}chloro(triphenylphosphine-\kP)palladium(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.878(4)
_cell_length_b                   16.488(4)
_cell_length_c                   24.107(5)
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.41
_cell_volume                     6709(3)
_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      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34744
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0234P)^2^+4.0356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                4851
_reflns_number_total             5924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2021.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        6709(2)
_cod_database_code               2209613
_cod_database_fobs_code          2209613