Uranium(III) Coordination Chemistry and Oxidation in a Flexible Small-Cavity Macrocycle
Arnold, Polly L.; Farnaby, Joy H.; Gardiner, Michael G.; Love, Jason B.; Organometallics 34 (2015) 2114–; doi:10.1021/om5012193

data_4085357
_publ_section_title
;
 Uranium(III) Coordination Chemistry and Oxidation in a Flexible
 Small-Cavity Macrocycle
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2114
_journal_paper_doi               10.1021/om5012193
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C46 H57 N2 O U'
_chemical_formula_sum            'C46 H57 N2 O U'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.904(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   17.472(5)
_cell_length_b                   10.794(5)
_cell_length_c                   20.589(5)
_cell_measurement_reflns_used    30666
_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      3.3090
_cell_volume                     3836(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_molecular_graphics    ortep
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_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85748
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.21
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    4.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53026
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.5549
_exptl_crystal_size_mid          0.2721
_exptl_crystal_size_min          0.1425
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0372
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_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+3.0184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                10196
_reflns_number_total             11628
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5012193_si_001.cif
_cod_data_source_block           po4010_refinalized
_cod_depositor_comments
'Adding full bibliography for 4085357--4085359.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4085357