Bromido{dicyclohexyl[2'-(dimethylamino)biphenyl-2-yl]phosphine-κ<i>P</i>}[2-(4,6-dimethylpyrimidin-2-yl)ferrocenyl-κ^2^<i>C</i>^1^,<i>N</i>]palladium(II) dichloromethane solvate
Hao, Xin-Qi; Li, Hong-Mei; Jiang, Hui; Ma, Yong-Tao; Song, Mao-Ping; Acta Crystallographica Section E 65 (2009) m529–m530; doi:10.1107/S1600536809012884

data_2221797
_publ_section_title
;Bromido{dicyclohexyl[2'-(dimethylamino)biphenyl-2-yl]phosphine-\k<i>P</i>}[2-(4,6-dimethylpyrimidin-2-yl)ferrocenyl-\k^2^<i>C</i>^1^,<i>N</i>]palladium(II)
 dichloromethane solvate
;
_journal_coeditor_code           SI2165
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m529
_journal_page_last               m530
_journal_paper_doi               10.1107/S1600536809012884
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Fe Pd Br (C5 H5) (C11 H10 N2) (C26 H36 N P)], C H2 Cl2'
_chemical_formula_moiety         'C42 H51 Br Fe N3 P Pd, C H2 Cl2'
_chemical_formula_sum            'C43 H53 Br Cl2 Fe N3 P Pd'
_chemical_formula_weight         955.91
_chemical_name_systematic
;Bromido{dicyclohexyl[2'-(dimethylamino)biphenyl-2-yl]phosphine-\k<i>P</i>}[2-
(4,6-dimethylpyrimidin-2-yl)ferrocenyl-\k^2^<i>C</i>^1^,<i>N</i>]palladium(II)
dichloromethane
 solvate
;
_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                81.1950(10)
_cell_angle_beta                 76.5900(10)
_cell_angle_gamma                72.6470(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2059(9)
_cell_length_b                   10.3637(9)
_cell_length_c                   21.900(2)
_cell_measurement_reflns_used    7107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.51
_cell_volume                     2141.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16458
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.6973
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.687
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+2.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                6716
_reflns_number_total             7919
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2165.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_database_code               2221797
_cod_database_fobs_code          2221797