Unbridged Rh(ii)-Rh(ii) complexes of N-heterocyclic carbenes and reactions with O<sub>2</sub> to form dirhodium(μ-η<sup>1</sup>:η<sup>1</sup>-O<sub>2</sub>) complexes.
Yi, Xiaofei; Liu, Bin; Chen, Kai; Chen, Wei; Chen, Wanzhi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3835–3839; doi:10.1039/c9dt00421a

data_7049121
_publ_section_title
;
 Unbridged Rh(ii)-Rh(ii) complexes of N-heterocyclic carbenes and
 reactions with O<sub>2</sub> to form
 dirhodium(\m-\h<sup>1</sup>:\h<sup>1</sup>-O<sub>2</sub>) complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3835
_journal_page_last               3839
_journal_paper_doi               10.1039/c9dt00421a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C70 H94 N12 O2 P2 Rh2, 4(F6 P), C4 H10 O, 2(C2 H3 N)'
_chemical_formula_sum            'C78 H110 F24 N14 O3 P6 Rh2'
_chemical_formula_weight         2139.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2018/3
_audit_update_record
;
2019-02-20 deposited with the CCDC.    2019-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                104.336(8)
_cell_angle_beta                 111.184(9)
_cell_angle_gamma                106.435(10)
_cell_formula_units_Z            1
_cell_length_a                   13.1037(15)
_cell_length_b                   14.8822(17)
_cell_length_c                   15.3583(11)
_cell_measurement_reflns_used    5226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1450
_cell_measurement_theta_min      2.8389
_cell_volume                     2465.1(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15616
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.845
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.7845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            deep-yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8675
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0719P)^2^+1.4606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7158
_reflns_number_total             8675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00421a2.cif
_cod_data_source_block           160427_yxf160420_B
_cod_depositor_comments
'Adding full bibliography for 7049117--7049121.cif.'
_cod_original_cell_volume        2465.1(5)
_cod_database_code               7049121
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              64100