The Twinned Crystal Structure of Bis(η^6^-mesitylene)ruthenium(II) Tetrafluoroborate at 150 K
Blake, A. J.; Dyson, P. J.; Gould, R. O.; Johnson, B. F. G.; Parsons, S.; Acta Crystallographica Section C 51 (1995) 582–584; doi:10.1107/S0108270194010206

data_2003376
_publ_section_title
;
 The Twinned Crystal Structure of Bis(\h^6^-mesitylene)ruthenium(II)
 Tetrafluoroborate at 150 K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              582
_journal_page_last               584
_journal_paper_doi               10.1107/S0108270194010206
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
The title compound was prepared according to the literature method
(Fischer & Boltcher, 1957) and well-formed
colourless octahedral crystals were grown by slow evaporation from
nitromethane at room temperature.
;
_chemical_formula_structural     'C18 H24 Ru 2+, 2B F4 -1'
_chemical_formula_sum            'C18 H24 B2 F8 Ru'
_chemical_formula_weight         515.06
_chemical_name_systematic
;
Bis(\h^6^-1,3,5-trimethylbenzene)ruthenium(II) tetrafluoroborate
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.636(3)
_cell_length_b                   12.636(3)
_cell_length_c                   12.636(3)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    153.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15.5
_cell_volume                     2017.6(8)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_collection       'DIF4 (Stoe and Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    'CAMERON (Pearce & Watkin, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method
;
\w-2\q scans with \w-half-width (1.5 + 0.35tan\q)\%
;
_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  0.128
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2050
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   ' \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.66
_refine_diff_density_max         0.582
_refine_diff_density_min         -1.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.171
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.520
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.025
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0359P)^2^ + 3.2944P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1820
_refine_ls_wR_factor_obs         0.1102
_reflns_number_observed          491
_reflns_number_total             639
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1142.cif
_cod_data_source_block           rumsbf
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P a-3'
_cod_database_code               2003376