Dimerization and Ring-opening in Bis(diisopropylamino)cyclopropenylidene (BAC) Mediated by [U(NR2)3(CCPh)] (R = SiMe3)
Nguyen, Thien H.; Pauly, Christophe; Kent, Greggory; Wu, Guang; Hayton, Trevor W.; Dalton Transactions  (2023) –; doi:10.1039/D3DT02741D

data_7713988
_publ_section_title
;
 Dimerization and Ring-opening in Bis(diisopropylamino)cyclopropenylidene
 (BAC) Mediated by [U(NR2)3(CCPh)] (R = SiMe3)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02741D
_journal_year                    2023
_chemical_formula_sum            'C58.5 H121 N7 Si6 U'
_chemical_formula_weight         1329.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-08-18 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                88.917(4)
_cell_angle_beta                 88.430(4)
_cell_angle_gamma                89.360(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9806(13)
_cell_length_b                   14.0897(11)
_cell_length_c                   18.1942(15)
_cell_measurement_reflns_used    7158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.24
_cell_volume                     3581.7(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'bruker Apex 2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.992
_diffrn_reflns_theta_min         1.120
_exptl_absorpt_coefficient_mu    2.404
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         3.110
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         15271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+6.1060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12486
_reflns_number_total             15271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02741d2.cif
_cod_data_source_block           Complex2
_cod_original_formula_sum        'C58.50 H121 N7 Si6 U'
_cod_database_code               7713988
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.532
_shelx_estimated_absorpt_t_max   0.714
_shelx_res_checksum              76092