[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-3-isopropyl-1,3-imidazol-2-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate
Rood, Jeffrey A.; Subedi, Chhatra B.; Risell, John P.; Astashkin, Andrei V.; Rajaseelan, Edward; IUCrData 6 (2021) x210597–; doi:10.1107/S2414314621005976

data_1563374
_publ_section_title
;
 [(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-3-isopropyl-1,3-imidazol-2-ylidene)(triphenylphosphane)rhodium(I)
 tetrafluoridoborate
;
_journal_coeditor_code           WM4147
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x210597
_journal_paper_doi               10.1107/S2414314621005976
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          '[Rh (C8 H14 N2) (C8 H12) (C18 H15P)] B F4'
_chemical_formula_moiety         'C34 H41 N2 P Rh +, B F4 -'
_chemical_formula_sum            'C34 H41 B F4 N2 P Rh'
_chemical_formula_weight         698.38
_chemical_name_systematic
'[(1,2,5,6-\h)-Cycloocta-1,5-diene](1-ethyl-3-isopropyl-1,3-imidazol-2-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.164(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4184(15)
_cell_length_b                   10.2177(8)
_cell_length_c                   18.5136(16)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.35
_cell_volume                     3112.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov et al., 2009)'
_computing_publication_material  '<i>OLEX2</i> (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.171
_diffrn_reflns_theta_min         2.329
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' (SADABS; Krause et al., 2015)'
_exptl_crystal_colour            yellow--orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.289
_refine_ls_abs_structure_details
;
 Flack <i>x</i> determined using 3291 quotients
 [(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
 (Parsons et al., 2013).
;
_refine_ls_abs_structure_Flack   -0.024(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6836
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+1.0840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                6747
_reflns_number_total             6836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4147sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1563374
_shelx_hkl_checksum              87825
_shelx_res_checksum              69118
_cod_database_fobs_code 1563374