[1,3-Bis(2-ethoxyphenyl)imidazolidin-2-ylidene]bromo(cycloocta-1,5-diene)rhodium(I)
Dinçer, Muharrem; Özdemir, Namık; Günay, M. Emin; Çetinkaya, Bekir; Büyükgüngör, Orhan; Acta Crystallographica Section C 61 (2005) m373–m375; doi:10.1107/S0108270105013284

data_2015095
_publ_section_title
'[1,3-Bis(2-ethoxyphenyl)imidazolidin-2-ylidene]bromo(cycloocta-1,5-diene)rhodium(I)'
_journal_coeditor_code           TR1125
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m373
_journal_page_last               m375
_journal_paper_doi               10.1107/S0108270105013284
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Rh Br (C19 H22 N2 O2) (C8 H12)]'
_chemical_formula_moiety         'C27 H34 Br N2 O2 Rh'
_chemical_formula_sum            'C27 H34 Br N2 O2 Rh'
_chemical_formula_weight         601.38
_chemical_name_systematic
;
[1,3-Bis(2-ethoxyphenyl)imidazolidin-2-ylidene]bromo(1,5-
cyclooctadiene)rhodium(I)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.982(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7510(6)
_cell_length_b                   17.6450(6)
_cell_length_c                   17.1978(7)
_cell_measurement_reflns_used    75141
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      1.33
_cell_volume                     5432.8(4)
_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
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76907
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  0.6825
_exptl_absorpt_correction_T_min  0.4879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.868
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         10685
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0324P)^2^+2.0889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                9007
_reflns_number_total             10685
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1125.cif
_cod_data_source_block           II
_cod_original_cell_volume        5432.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015095