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_7713987
_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            'C26 H59 N3 Si6 U'
_chemical_formula_weight         820.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0544(17)
_cell_length_b                   12.1363(8)
_cell_length_c                   13.6142(11)
_cell_measurement_reflns_used    3005
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.25
_cell_volume                     3974.4(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17356
_diffrn_reflns_point_group_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_min         1.693
_exptl_absorpt_coefficient_mu    4.283
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         3.774
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 1638 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6609
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0426
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_full    0.642
_reflns_Friedel_fraction_max     0.615
_reflns_number_gt                5286
_reflns_number_total             6609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02741d2.cif
_cod_data_source_block           Complex1
_cod_database_code               7713987
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              67368