Bromo(η^4^-cycloocta-1,5-diene)[1-(2,3,4,5,6-pentafluorobenzyl)-3-(2,4,6-trimethylbenzyl)benzimidazol-2-ylidene]rhodium(I)
Dinçer, Muharrem; Özdemir, Namık; Gülcemal, Süleyman; Çetinkaya, Bekir; Büyükgüngör, Orhan; Acta Crystallographica Section C 62 (2006) m252–m254; doi:10.1107/S0108270106016052

data_2015374
_publ_section_title
Bromo(\h^4^-cycloocta-1,5-diene)[1-(2,3,4,5,6-pentafluorobenzyl)-3-(2,4,6-trimethylbenzyl)benzimidazol-2-ylidene]rhodium(I)
_journal_coeditor_code           GZ3014
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m252
_journal_page_last               m254
_journal_paper_doi               10.1107/S0108270106016052
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Rh Br (C8 H12) (C24 H19 F5 N2)]'
_chemical_formula_moiety         'C32 H31 Br F5 N2 Rh'
_chemical_formula_sum            'C32 H31 Br F5 N2 Rh'
_chemical_formula_weight         721.41
_chemical_name_systematic
;
Bromo(\h^4^-cycloocta-1,5-diene)[1-(2,3,4,5,6-pentafluorobenzyl)-
3-(2,4,6-trimethylbenzyl)benzimidazol-2-ylidene]rhodium(I)
;
_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                 93.517(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3364(3)
_cell_length_b                   21.9437(9)
_cell_length_c                   12.6549(4)
_cell_measurement_reflns_used    40894
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.61
_cell_volume                     2864.96(17)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41451
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.5483
_exptl_absorpt_correction_T_min  0.3881
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.975
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.3902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                5450
_reflns_number_total             6339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3014.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015374
_cod_database_fobs_code          2015374