Controlling selectivity in the reductive activation of CO2 by mixed sandwich uranium(iii) complexes
Tsoureas, Nikolaos; Castro, Ludovic; Kilpatrick, Alexander F. R.; Cloke, F. Geoffey N.; Maron, Laurent; Chemical Science 5 (2014) 3777–; doi:10.1039/C4SC01401D

data_1516893
_publ_section_title
;
 Controlling selectivity in the reductive activation of CO2 by mixed
 sandwich uranium(iii) complexes
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3777
_journal_paper_doi               10.1039/C4SC01401D
_journal_volume                  5
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C58 H86 O3 Si4 U2'
_chemical_formula_sum            'C58 H86 O3 Si4 U2'
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_chemical_name_common            12
_chemical_name_systematic        12
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_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   43.8503(11)
_cell_length_b                   10.3313(2)
_cell_length_c                   24.2758(6)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8700
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_computing_cell_refinement
;
'CrysAlisPro, Agilent Technologies v. 1.171.36.24'
;
_computing_data_collection
;
'CrysAlisPro, Agilent Technologies v. 1.171.36.24'
;
_computing_data_reduction
;
'CrysAlisPro, Agilent Technologies v. 1.171.36.24'
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0461
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_diffrn_reflns_limit_k_min       -5
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_exptl_absorpt_correction_T_min  0.82474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'CrysAlisPro, Agilent Technologies v. 1.171.36.24' 
;
_exptl_crystal_colour            Red
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.363(9)
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
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_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                13293
_reflns_number_total             15780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01401d2.cif
_cod_data_source_block           12
_cod_depositor_comments
;
Adding full bibliography for 1516885--1516894.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not-measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2019-07-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C106 H171 O6 Si8 U4'
_cod_original_formula_weight         2718.26
_cod_original_formula_moiety         'C106 H171 O6 Si8 U4'
_cod_original_formula_units_Z            4
_cod_database_code               1516893
_shelx_estimated_absorpt_t_min   0.380
_shelx_estimated_absorpt_t_max   0.889
_shelxl_version_number           2013-3
_shelx_res_checksum              7254