Insight into geometric preferences in uranium(VI) mixed tris(imido) systems.
Raghavan, Adharsh; Anderson, Nickolas H.; Tatebe, Caleb J.; Stanley, Dalton A.; Zeller, Matthias; Bart, Suzanne C.; Chemical communications (Cambridge, England) 56 (2020) 11138–11141; doi:10.1039/d0cc03261a

data_7127106
_publ_section_title
;
 Insight into geometric preferences in uranium(VI) mixed tris(imido)
 systems.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11138
_journal_page_last               11141
_journal_paper_doi               10.1039/d0cc03261a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C65 H86 N6 O U'
_chemical_formula_sum            'C65 H86 N6 O U'
_chemical_formula_weight         1205.42
_chemical_name_common            2-(dipp)2(Detp)
_chemical_name_systematic        '[MesPDIMe]U(N-dipp)2(N-detp)'
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Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3112(12)
_cell_angle_gamma                90
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_cell_length_a                   11.3843(4)
_cell_length_b                   23.5278(9)
_cell_length_c                   22.0095(8)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.52
_cell_measurement_theta_min      2.77
_cell_volume                     5800.0(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2014)'
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_computing_data_reduction        'SAINT V8.37A (Bruker, 2014)'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0099
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_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            523286
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
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_diffrn_reflns_theta_min         2.773
_diffrn_source                   'I-mu-S microsource X-ray tube'
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_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       needle
_exptl_crystal_F_000             2472
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, n-pentane'
_exptl_crystal_size_max          0.28
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_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.666
_refine_diff_density_min         -2.048
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.000154(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+28.4620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12224
_reflns_number_total             12482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03261a2.cif
_cod_data_source_block           CTAR2
_cod_depositor_comments
'Adding full bibliography for 7127104--7127106.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127106
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              62366
_shelx_hkl_checksum              50121