Dioxygen adducts of rhodium N-heterocyclic carbene complexes.
Keske, Eric C.; Zenkina, Olena V.; Asadi, Ali; Sun, Hongsui; Praetorius, Jeremy M.; Allen, Daryl P.; Covelli, Danielle; Patrick, Brian O.; Wang, Ruiyao; Kennepohl, Pierre; James, Brian R.; Crudden, Cathleen M.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7414–7423; doi:10.1039/c3dt32264e

data_7021163
_publ_section_title
;
 Dioxygen adducts of rhodium N-heterocyclic carbene complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7414
_journal_page_last               7423
_journal_paper_doi               10.1039/c3dt32264e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C54 H72 Cl N4 O2 Rh'
_chemical_formula_weight         947.52
_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           SHELXL-97
_audit_update_record
;
2012-06-21 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.098(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6052(11)
_cell_length_b                   21.171(2)
_cell_length_c                   19.8672(18)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.22
_cell_volume                     5280.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60353
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         12543
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+1.7543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                8332
_reflns_number_total             12543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32264e.txt
_cod_data_source_block           bj469_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7021163