<i>trans</i>-Dichlorobis[(<i>R</i>,<i>R</i>)-1,2-phenylenebis(methylphenylphosphine-<i>P</i>)]ruthenium(II)
Hockless, D. C. R.; Wild, S. B.; McDonagh, A. M.; Whittall, I. R.; Humphrey, M. G.; Acta Crystallographica Section C 52 (1996) 1639–1641; doi:10.1107/S0108270196003009

data_2005190
_publ_section_title
<i>trans</i>-Dichlorobis[(<i>R</i>,<i>R</i>)-1,2-phenylenebis(methylphenylphosphine-<i>P</i>)]ruthenium(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1639
_journal_page_last               1641
_journal_paper_doi               10.1107/S0108270196003009
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ru Cl2 (C20 H20 P2)2]'
_chemical_formula_moiety         'C40 H40 Cl2 P4 Ru '
_chemical_formula_sum            'C40 H40 Cl2 P4 Ru'
_chemical_formula_weight         816.63
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and
6.1.1.4)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.641(6)
_cell_length_b                   12.245(8)
_cell_length_c                   26.446(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      35.2
_cell_measurement_theta_min      26.6
_cell_volume                     3770(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare et al., 1994) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3784
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type
'based on azimuthal (\y) scan data (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details
'based on azimuthal (\y) scan data (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       5.64E-7(6)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.874
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0251
_refine_ls_shift/esd_max         0.0028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.001F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0190
_reflns_number_observed          3310
_reflns_number_total             3784
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1085.cif
_cod_data_source_block           AXM6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(F~o~^2^) +
(0.001F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.001F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3769(2)
_cod_original_formula_sum        'C40 H40 Cl2 P4 Ru '
_cod_database_code               2005190