Multimetallic Cooperativity in Uranium-Mediated CO2 Activation.
Cooper, Oliver; Camp, Clément; Pécaut, Jacques; Kefalidis, Christos E.; Maron, Laurent; Gambarelli, Serge; Mazzanti, Marinella; Journal of the American Chemical Society 136 (2014) 6716–6723; doi:10.1021/ja5017624

data_4121735
_publ_section_title
;
 Multimetallic Cooperativity in Uranium-Mediated CO2 Activation.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6716
_journal_page_last               6723
_journal_paper_doi               10.1021/ja5017624
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C51 H115 K O17 Si4 U'
_chemical_formula_weight         1389.91
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_molecular_graphics
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Mercury 3.1 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
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OLEX2: a complete structure solution, refinement and analysis program 
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H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
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SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
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_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.998
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  1 omega  -49.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   57.0000  120.0000 91

  2 omega  -96.00   -3.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000  150.0000 93

  3 omega  -94.00    1.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000 -120.0000 95

  4 omega  -57.00   37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   77.0000    0.0000 94

  5 omega -103.00  -73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239 -179.0000  150.0000 30

  6 omega  -96.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -57.0000    0.0000 90

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43126
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         3.398
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
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Analytical numeric absorption correction using a multifaceted crystal
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(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'translucent pale pink'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.223
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         21653
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17451
_reflns_number_total             21653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5017624_si_003.cif
_cod_data_source_block           ojc73
_cod_depositor_comments
'Adding full bibliography for 4121734--4121736.cif.'
_cod_original_cell_volume        3584.71(19)
_cod_database_code               4121735
_shelx_estimated_absorpt_t_min   0.405
_shelx_estimated_absorpt_t_max   0.612
_shelxl_version_number           2013-4