Chloro{1-[(1-hydroxymethyl-2-methylpropyl)iminomethyl]ferrocenyl-κ^2^<i>C</i>,<i>N</i>}(triphenylphosphine-κ<i>P</i>)palladium(II) dichloromethane solvate
Qian, Heng-Yu; Cui, Xiu-Ling; Acta Crystallographica Section E 62 (2006) m3435–m3436; doi:10.1107/S1600536806048471

data_2211441
_publ_section_title
;Chloro{1-[(1-hydroxymethyl-2-methylpropyl)iminomethyl]ferrocenyl-\k^2^<i>C</i>,<i>N</i>}(triphenylphosphine-\k<i>P</i>)palladium(II)
 dichloromethane solvate
;
_journal_coeditor_code           HG2115
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3435
_journal_page_last               m3436
_journal_paper_doi               10.1107/S1600536806048471
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Fe Pd Cl (C18 H15 P) (C5 H5) (C11 H15 N O)], C H2 Cl2'
_chemical_formula_moiety         'C34 H35 Cl Fe N O P Pd, C H2 Cl2'
_chemical_formula_sum            'C35 H37 Cl3 Fe N O P Pd'
_chemical_formula_weight         787.23
_chemical_melting_point          571(2)
_chemical_name_systematic
;
Chloro{1-[(1-hydroxymethyl-2-methylpropyl)iminomethyl]ferrocenyl-
\k^2^C,N}(triphenylphosphine-\kP)palladium(II) dichloromethane solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.130(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.229(3)
_cell_length_b                   32.4690(18)
_cell_length_c                   10.6860(16)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     3549.1(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18654
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.959
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         12232
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.09P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                10975
_reflns_number_total             12232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2115.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21'
_cod_database_code               2211441
_cod_database_fobs_code          2211441