Dichloro[3-(1-naphthylmethyl)-1-(2,4,6-trimethylbenzyl)imidazolidin-2-ylidene]ruthenium
Arslan, Hakan; VanDerveer, Don; Özdemir, İsmail; Yaşar, Sedat; Çetinkaya, Bekir; Acta Crystallographica Section E 61 (2005) m1873–m1875; doi:10.1107/S160053680502698X

data_2206798
_publ_section_title
Dichloro[3-(1-naphthylmethyl)-1-(2,4,6-trimethylbenzyl)imidazolidin-2-ylidene]ruthenium
_journal_coeditor_code           TK6235
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1873
_journal_page_last               m1875
_journal_paper_doi               10.1107/S160053680502698X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H26 Cl2 N2 Ru'
_chemical_formula_moiety         'C24 H26 Cl2 N2 Ru'
_chemical_formula_sum            'C24 H26 Cl2 N2 Ru'
_chemical_formula_weight         514.44
_chemical_name_systematic
;
Dichloro-N-(2,4,6-trimethyl-benzyl)-N-(naphthalen-1-yl-methyl)-
imidazolidin-2-ylideneruthenium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 97.702(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6515(10)
_cell_length_b                   14.721(2)
_cell_length_c                   16.734(3)
_cell_measurement_reflns_used    12915
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.5
_cell_volume                     2112.0(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 1999)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-8S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17997
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku/MSC, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.029
_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^)+(0.0241P)^2^+2.5856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.060
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                3364
_reflns_number_total             3799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6235.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206798
_cod_database_fobs_code          2206798