[1,1'-Bis(diphenylphosphino)cobaltocenium-κ^2^<i>P</i>,<i>P</i>']chloro(η^5^-pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate dichloromethane hemisolvate
Wu, Xiang-Hua; Ren, Yong; Yu, Guang-Ao; Liu, Sheng-Hua; Acta Crystallographica Section E 62 (2006) m426–m428; doi:10.1107/S1600536806003011

data_2208373
_publ_section_title
;[1,1'-Bis(diphenylphosphino)cobaltocenium-\k^2^<i>P</i>,<i>P</i>']chloro(\h^5^-pentamethylcyclopentadienyl)ruthenium(II)
 hexafluorophosphate dichloromethane hemisolvate
;
_journal_coeditor_code           LH6573
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m426
_journal_page_last               m428
_journal_paper_doi               10.1107/S1600536806003011
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co Ru (C10 H20) Cl (C17 H14 P)2] P F6, 0.5CH2 Cl2'
_chemical_formula_moiety         'C44 H43 Cl Co P2 Ru +, P F6 -, 0.5C H2 Cl2'
_chemical_formula_sum            'C44.5 H44 Cl2 Co F6 P3 Ru'
_chemical_formula_weight         1016.61
_chemical_name_systematic
;
[1,1'-Bis(diphenylphosphino)cobaltocenium-\k^2^P,P']chloro(\h^5^-
pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate dichloromethane
hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.629(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.0859(16)
_cell_length_b                   19.8170(16)
_cell_length_c                   20.7479(16)
_cell_measurement_reflns_used    9389
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.25
_cell_volume                     8701.1(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART-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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28478
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0877P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                7551
_reflns_number_total             9465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6573.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      'C 2/c'
_cod_original_formula_sum        'C44.50 H44 Cl2 Co F6 P3 Ru'
_cod_database_code               2208373
_cod_database_fobs_code          2208373