Di-μ~2~-bromido-bis[bromido(η^6^-1,2,4,5-tetramethylbenzene)ruthenium(II)]
Espinosa-Jalapa, Noel; Hernández-Ortega, Simón; Le Lagadec, Ronan; Morales-Morales, David; Acta Crystallographica Section E 65 (2009) m1684–; doi:10.1107/S1600536809049642

data_2224162
_publ_section_title
;
 Di-\m~2~-bromido-bis[bromido(\h^6^-1,2,4,5-tetramethylbenzene)ruthenium(II)]
;
_journal_coeditor_code           CV2636
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1684
_journal_paper_doi               10.1107/S1600536809049642
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ru2 Br4 (C10 H14)2]'
_chemical_formula_moiety         'C20 H28 Br4 Ru2'
_chemical_formula_sum            'C20 H28 Br4 Ru2'
_chemical_formula_weight         790.20
_chemical_name_systematic
;
Di-\m~2~-bromido-bis[bromido(\h^6^-1,2,4,5-tetramethylbenzene)ruthenium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.335(2)
_cell_angle_beta                 74.508(2)
_cell_angle_gamma                69.648(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8866(13)
_cell_length_b                   8.2873(14)
_cell_length_c                   9.8627(17)
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3811
_cell_measurement_theta_min      2.6280
_cell_volume                     580.96(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'omega 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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4786
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    8.181
_exptl_absorpt_correction_T_max  0.4781
_exptl_absorpt_correction_T_min  0.1385
_exptl_absorpt_correction_type   'Face indexed-numerical'
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0227P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                1878
_reflns_number_total             2108
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2636.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224162
_cod_database_fobs_code          2224162