(η^6^-Hexamethylbenzene)(mesidine)ditriflatoruthenium(II)
Feher, Frank J.; Baldwin, Richard K.; Ziller, Joseph W.; Acta Crystallographica Section C 56 (2000) 633–634; doi:10.1107/S0108270100001001

data_2010989
_publ_section_title
;
 (\h^6^-Hexamethylbenzene)(mesidine)ditriflatoruthenium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              633
_journal_page_last               634
_journal_paper_doi               10.1107/S0108270100001001
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ru (C12 H18) (C F3 O3 S)2 (C9 H13 N)]'
_chemical_formula_moiety         '[Ru (C12 H18) (C F3 O3 S)2 (C9 H13 N)]'
_chemical_formula_sum            'C23 H31 F6 N O6 Ru S2'
_chemical_formula_weight         696.68
_chemical_name_systematic
;
(\h^6^-hexamethylbenzene)bis(trifluoromethanesulfonato-O)
(2,4,6-trimethylaniline-N)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.430(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9497(13)
_cell_length_b                   14.7055(15)
_cell_length_c                   14.049(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    163
_cell_measurement_theta_max      14.49
_cell_measurement_theta_min      5.36
_cell_volume                     2717.8(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'CARESS (Broach, 1978)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      163
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .032
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6422
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .811
_exptl_absorpt_correction_T_max  .874
_exptl_absorpt_correction_T_min  .811
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1997)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .17
_refine_diff_density_max         .435
_refine_diff_density_min         -.354
_refine_ls_extinction_coef       .00175(13)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0284P)^2^+2.7894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .070
_reflns_number_gt                5082
_reflns_number_total             6237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1103.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010989
_cod_database_fobs_code          2010989