[{(η^6^-C~6~H~6~)(PMe~2~Ph)RuCl}~2~(μ-Ph~2~PCH~2~CH~2~PPh~2~)]^2+^.2PF~6~^{-^}.CH~3~NO~2~
Blake, A. J.; Fotheringham, J. D.; Stephenson, T. A.; Acta Crystallographica Section C 49 (1993) 142–144; doi:10.1107/S0108270192008163

data_2002089
_publ_section_title
'[{(\h^6^-C~6~H~6~)(PMe~2~Ph)RuCl}~2~(\m-Ph~2~PCH~2~CH~2~PPh~2~)]^2+^.2PF~6~^{-^}.CH~3~NO~2~'
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              142
_journal_page_last               144
_journal_paper_doi               10.1107/S0108270192008163
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C54 H58 Cl2 P4 Ru2,C1 H3 N1 O2,F12 P2'
_chemical_formula_sum            'C55 H61 Cl2 F12 N O2 P6 Ru2'
_chemical_formula_weight         1454.8
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_type_scat_source           'inlaid except for Ru (Cromer & Mann, 1968)'
_cell_angle_alpha                90
_cell_angle_beta                 105.999(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.325(6)
_cell_length_b                   9.790(5)
_cell_length_c                   23.042(6)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      3.5
_cell_volume                     6142(4)
_diffrn_measurement_device       'Sto\"e Stadi-2'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25.0
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.64
_refine_ls_goodness_of_fit_obs   1.406
_refine_ls_hydrogen_treatment    'H atoms in calculated positions'
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4031
_refine_ls_R_factor_obs          0.0611
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)+0.000243F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0753
_reflns_number_observed          4031
_reflns_number_total             5811
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            ha1003.cif
_cod_data_source_block           ha1003_structure_1_of_1
_cod_depositor_comments
;
 Marking atoms 'F(2)*' and 'F(2')*' as belonging to disorder group 'A',
 disorder sites '1' and '2' respectively with the occupancies of 0.5.
 Marking atoms 'F(4)*' and 'F(4')*' as belonging to disorder group 'B',
 disorder sites '1' and '2' respectively with the occupancies of 0.5.
 Marking atoms 'F(5)*' and 'F(5')*' as belonging to disorder group 'C',
 disorder sites '1' and '2' respectively with the occupancies of 0.5.
 Marking atoms 'F(6)*' and 'F(6')*' as belonging to disorder group 'D',
 disorder sites '1' and '2' respectively with the occupancies of 0.5.
 Marking atoms 'H(1SA)', 'H(1SB)' and 'H(1SC)' as belonging to
 disorder group '-1' with the occupancies of 0.5 denoting disorder around
 a special position.

 Antanas Vaitkus,
 2018-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F)+0.000243F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s(F)+0.000243F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6142
_cod_original_sg_symbol_H-M      I2/c
_cod_original_formula_sum        'C55 H61 Cl2 F12 N1 O2 P6 Ru2'
_cod_database_code               2002089