(η^6^-<i>p</i>-Cymene)(1,3-dimesityl-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene)bis(pentafluorobenzoato-κ<i>O</i>)ruthenium(II) dichloromethane disolvate
Dorst, Konstantin; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael; Acta Crystallographica Section E 69 (2013) m28–; doi:10.1107/S1600536812049513

data_2237166
_publ_section_title
;
 (\h^6^-<i>p</i>-Cymene)(1,3-dimesityl-2,3-dihydro-1<i>H</i>-imidazol-2-ylidene)bis(pentafluorobenzoato-\k<i>O</i>)ruthenium(II)
 dichloromethane disolvate
;
_journal_coeditor_code           IM2412
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m28
_journal_paper_doi               10.1107/S1600536812049513
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ru (C7 F5 O2)2 (C10 H14) (C21 H24 N2)], 2C H2 Cl2'
_chemical_formula_moiety         'C45 H38 F10 N2 O4 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H42 Cl4 F10 N2 O4 Ru'
_chemical_formula_weight         1131.70
_chemical_name_systematic
;
(\h^6^-<i>p</i>-Cymene)(1,3-dimesityl-2,3-dihydro-1<i>H</i>-imidazol-2-
ylidene)bis(pentafluorobenzoato-\k<i>O</i>)ruthenium(II) dichloromethane
disolvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.782(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0951(11)
_cell_length_b                   22.4608(14)
_cell_length_c                   23.4293(14)
_cell_measurement_reflns_used    16066
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     9207.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            88410
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         5.082
_refine_diff_density_min         -2.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         21150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0866P)^2^+19.1814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                16066
_reflns_number_total             21150
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2412.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237166
_cod_database_fobs_code          2237166