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_2009348
_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 I4 (C10 H14)2 ],C7 H8'
_chemical_formula_moiety         'C20 H28 I4 Ru2,C7 H8'
_chemical_formula_sum            'C27 H36 I4 Ru2'
_chemical_formula_weight         1070.34
_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                103.710(10)
_cell_angle_beta                 96.180(10)
_cell_angle_gamma                100.120(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7550(10)
_cell_length_b                   9.0900(10)
_cell_length_c                   10.4200(10)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      12.8
_cell_volume                     783.37(15)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'XRED (Stoe & Cie, 1995b)'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE AED2 4-circle diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2866
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.919
_exptl_absorpt_correction_T_max  0.154
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   \y-scans
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             497
_exptl_crystal_size_max          .68
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .38
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.281
_refine_ls_extinction_coef       0.051(3)
_refine_ls_extinction_method     '[SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0629P)^2^+1.2754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                2603
_reflns_number_total             2866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1323.cif
_cod_data_source_block           2
_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_database_code               2009348