Di-μ-bromo-bis[bromo(η^6^-<i>para</i>-cymene)ruthenium(II)] benzene solvate and di-μ-iodo-bis[(η^6^-<i>para</i>-cymene)iodoruthenium(II)] toluene solvate
Antonia Neels; Helen Stoeckli-Evans; Laurent Plasseraud; Eva Garcia Fidalgo; Georg Süss-Fink; Acta Crystallographica Section C 55 (1999) 2030–2032; doi:10.1107/S0108270199010410

data_2009347
_publ_section_title
;
 Di-\m-bromo-bis[bromo(\h^6^-<i>para</i>-cymene)ruthenium(II)] benzene
 solvate and
 di-\m-iodo-bis[(\h^6^-<i>para</i>-cymene)iodoruthenium(II)] toluene
 solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2030
_journal_page_last               2032
_journal_paper_doi               10.1107/S0108270199010410
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ru2 Br4 (C10 H14)2 ],C6 H6'
_chemical_formula_moiety         'C20 H28 Br4 Ru2,C6 H6'
_chemical_formula_sum            'C26 H34 Br4 Ru2'
_chemical_formula_weight         868.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.879(13)
_cell_angle_beta                 97.367(14)
_cell_angle_gamma                100.535(14)
_cell_formula_units_Z            1
_cell_length_a                   8.5740(10)
_cell_length_b                   8.7391(10)
_cell_length_c                   9.9027(11)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     700.00(15)
_computing_cell_refinement       'CELL (Stoe & Cie, 1997)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1997) '
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1997)'
_computing_molecular_graphics    'PLATON99 (Spek, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'STOE Image Plate'
_diffrn_measurement_method       '\f oscillation scans'
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5433
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.800
_exptl_absorpt_correction_T_max  0.130
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details
;
(MULABS in PLATON; Spek, 1998)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.966
_refine_diff_density_min         -2.213
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1031P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                2204
_reflns_number_total             2515
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1323.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_cell_volume        700.00(14)
_cod_database_code               2009347