[(1,2,5,6-η)-Cycloocta-1,5-diene]bis(1-isopropyl-3-methylimidazolin-2-ylidene)rhodium(I) tetrafluoridoborate
Nichol, Gary S.; Rajaseelan, Jonathan; Walton, David P.; Rajaseelan, Edward; Acta Crystallographica Section E 67 (2011) m1860–m1861; doi:10.1107/S1600536811049890

data_2232668
_publ_section_title
;
 [(1,2,5,6-\h)-Cycloocta-1,5-diene]bis(1-isopropyl-3-methylimidazolin-2-ylidene)rhodium(I)
 tetrafluoridoborate
;
_journal_coeditor_code           FJ2478
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1860
_journal_page_last               m1861
_journal_paper_doi               10.1107/S1600536811049890
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rh (C8 H12) (C7 H12 N2)2] B F4'
_chemical_formula_moiety         'C22 H36 N4 Rh +, B F4 -'
_chemical_formula_sum            'C22 H36 B F4 N4 Rh'
_chemical_formula_weight         546.27
_chemical_name_systematic
;
[(1,2,5,6-\h)-Cycloocta-1,5-diene]bis(1-isopropyl-3-
methylimidazolin-2-ylidene)rhodium(I) tetrafluoridoborate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7508(6)
_cell_length_b                   11.9283(6)
_cell_length_c                   17.3129(9)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.68
_cell_measurement_theta_min      4.19
_cell_volume                     2426.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube with Miracol optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            234794
_diffrn_reflns_theta_full        52.31
_diffrn_reflns_theta_max         52.31
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.7706
_exptl_absorpt_correction_T_min  0.7634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.916
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         14018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0182P)^2^+0.6772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                10241
_reflns_number_total             14018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2478.cif
_cod_data_source_block           I
_cod_database_code               2232668
_cod_database_fobs_code          2232668