A cationic rhodium(I) N-heterocyclic carbene complex isolated as an aqua adduct
Huttenstine, Ashley L.; Rajaseelan, Edward; Oliver, Allen G.; Rood, Jeffrey A.; Acta Crystallographica Section E 67 (2011) m1274–m1275; doi:10.1107/S1600536811033125

data_2231651
_publ_section_title
;
 A cationic rhodium(I) N-heterocyclic carbene complex isolated as an
 aqua adduct
;
_journal_coeditor_code           OM2457
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1274
_journal_page_last               m1275
_journal_paper_doi               10.1107/S1600536811033125
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rh (C8 H12) (C27 H36 N2) (H2 O)] B F4'
_chemical_formula_moiety         'C35 H50 N2 O Rh +, B F4 -'
_chemical_formula_sum            'C35 H50 B F4 N2 O Rh'
_chemical_formula_weight         704.49
_chemical_name_systematic
;
aqua[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](\h^4^-
cycloocta-1,5-diene)rhodium(I) tetrafluoridoborate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.103(2)
_cell_angle_beta                 94.081(2)
_cell_angle_gamma                97.591(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4351(4)
_cell_length_b                   12.2267(4)
_cell_length_c                   12.6198(4)
_cell_measurement_reflns_used    8324
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0954
_cell_measurement_theta_min      2.2428
_cell_volume                     1738.66(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2009)'
_computing_publication_material
'enCIFer (Allen <i>et al.</i>, 2004) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26258
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0108P)^2^+1.7615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                5888
_reflns_number_total             7097
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2457.cif
_cod_data_source_block           I
_cod_database_code               2231651
_cod_database_fobs_code          2231651