Dichlorido[1-(3,5-dimethylbenzyl)-3-(2,4,6-trimethylbenzyl)imidazolidin-2-ylidene]ruthenium(II)
Arslan, Hakan; VanDerveer, Don; Yaşar, Sedat; Özdemir, İsmail; Çetinkaya, Bekir; Acta Crystallographica Section E 63 (2007) m942–m944; doi:10.1107/S1600536807009555

data_2213038
_publ_section_title
Dichlorido[1-(3,5-dimethylbenzyl)-3-(2,4,6-trimethylbenzyl)imidazolidin-2-ylidene]ruthenium(II)
_journal_coeditor_code           TK2135
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m942
_journal_page_last               m944
_journal_paper_doi               10.1107/S1600536807009555
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ru Cl2 (C22 H28 N2)]'
_chemical_formula_moiety         'C22 H28 Cl2 N2 Ru'
_chemical_formula_sum            'C22 H28 Cl2 N2 Ru'
_chemical_formula_weight         492.43
_chemical_name_systematic
;
Dichlorido[1-(3,5-dimethylbenzyl)-3-(2,4,6-trimethylbenzyl)imidazolidin-2-\
ylidene]ruthenium
;
_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                72.87(3)
_cell_angle_beta                 74.86(3)
_cell_angle_gamma                88.98(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7916(16)
_cell_length_b                   11.334(2)
_cell_length_c                   13.023(3)
_cell_measurement_reflns_used    7048
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.7
_cell_volume                     1058.7(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9037
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+1.1818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                3369
_reflns_number_total             3728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2135.cif
_cod_data_source_block           I
_cod_original_cell_volume        1058.8(4)
_cod_database_code               2213038
_cod_database_fobs_code          2213038