Two `Ruthenium-Blue' Precursors: Tri-μ-chloro-hexakis(dimethylphenylarsine)diruthenium(II) Trifluoromethanesulfonate and Tri-μ-bromo-hexakis(trimethylarsine)diruthenium(II) Trifluoromethanesulfonate
Heath, G. A.; Hockless, D. C. R.; Yeomans, B. D.; Acta Crystallographica Section C 52 (1996) 854–858; doi:10.1107/S0108270195012534

data_2004811
_publ_section_title
;
 Two `Ruthenium-Blue' Precursors:
 Tri-\m-chloro-hexakis(dimethylphenylarsine)diruthenium(II)
 Trifluoromethanesulfonate and
 Tri-\m-bromo-hexakis(trimethylarsine)diruthenium(II)
 Trifluoromethanesulfonate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              854
_journal_page_last               858
_journal_paper_doi               10.1107/S0108270195012534
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ru2 Cl3 (C8 H11 As1)6] C1 F3 S1 O3'
_chemical_formula_moiety         'C49 H66 As6 Cl3 F3 O3 Ru2 '
_chemical_formula_sum            'C49 H66 As6 Cl3 F3 O3 Ru2 S'
_chemical_formula_weight         1550.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.663(2)
_cell_length_b                   16.773(3)
_cell_length_c                   24.441(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      12.9
_cell_volume                     5962.4(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1989)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_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  3.48
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8537
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        1.69
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.028
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type
;
face-indexed analytical correction (Meulenaer & Tompa, 1965)
;
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       needle
_exptl_crystal_F_000             3056.00
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.34
_refine_diff_density_min         -1.40
_refine_ls_extinction_coef       4.1E-8(6)
_refine_ls_extinction_method     'Zachariasen type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   3.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.006F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0550
_reflns_number_observed          4373
_reflns_number_total             8164
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1055.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.006F~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^) +
(0.006F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5962.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C49 H66 As6 Cl3 F3 O3 Ru2 S '
_cod_database_code               2004811