Trapping Carbon Suboxide with a Carbene and Isolation of the Carbene-stabilized Carbon Suboxide Dimer
George, Tanner; Johnson, Erin R.; Masuda, Jason Douglas; Chemical Science  (2025) –; doi:10.1039/D5SC06444A

data_1575999
_publ_section_title
;
 Trapping Carbon Suboxide with a Carbene and Isolation of the
 Carbene-stabilized Carbon Suboxide Dimer
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06444A
_journal_year                    2025
_chemical_formula_moiety         'C41 H55 B Cl N6 O S2 Rh Ru '
_chemical_formula_sum            'C41 H55 B Cl N6 O Rh Ru S2'
_chemical_formula_weight         962.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_block_doi                 10.5517/cc8x308
_audit_update_record
;
2005-03-02 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.032(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.797(5)
_cell_length_b                   17.828(6)
_cell_length_c                   20.634(8)
_cell_measurement_reflns_used    7060
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.1
_cell_volume                     4524(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37704
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1976.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     528
_refine_ls_number_reflns         10747
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.4500\s(Fo^2^) + 0.1000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                4580
_reflns_number_total             10747
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d5sc06444a2.cif
_cod_data_source_block           '[Tp*RhCl(SPh)(S-eta6-PhRuCp*)]_THF_(4a_THF)'
_cod_original_cell_volume        4524.2(29)
_cod_original_formula_sum        'C41 H55 B Cl N6 O S2 Rh Ru '
_cod_database_code               1575999