Synthesis, Characterization, and Stoichiometric U-O Bond Scission in Uranyl Species Supported by Pyridine(diimine) Ligand Radicals.
Kiernicki, John J.; Cladis, Dennis P.; Fanwick, Phillip E.; Zeller, Matthias; Bart, Suzanne C.; Journal of the American Chemical Society 137 (2015) 11115–11125; doi:10.1021/jacs.5b06217

data_4124364
_publ_section_title
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 Synthesis, Characterization, and Stoichiometric U-O Bond Scission in
 Uranyl Species Supported by Pyridine(diimine) Ligand Radicals.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11115
_journal_page_last               11125
_journal_paper_doi               10.1021/jacs.5b06217
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C37 H46 N3 O2 U1,2(C4 H8 O1)'
_chemical_formula_sum            'C45 H62 N3 O4 U'
_chemical_formula_weight         947.04
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3098(5)
_cell_length_b                   18.6329(7)
_cell_length_c                   19.8541(10)
_cell_measurement_reflns_used    32208
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     4183.9(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
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;
 PATTY (DIRDIF, Beurskins, 2008)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9700
_diffrn_measured_fraction_theta_max 0.9700
_diffrn_measurement_device_type  Nonius_KappaCCD
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_diffrn_radiation_monochromator  'graphite 002'
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  0.3081
_exptl_absorpt_correction_T_min  0.2788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            1blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.60
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_refine_diff_density_max         1.37
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_refine_ls_abs_structure_details 'Flack H. D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(13)
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_refine_ls_goodness_of_fit_ref   1.096
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9939
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_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0000P)^2^+54.2621P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.125
_reflns_Friedel_coverage         0.8741
_reflns_number_gt                7865
_reflns_number_total             9939
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ja5b06217_si_002.cif
_cod_data_source_block           DENIS1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_formula_sum        'C45 H62 N3 O4 U1'
_cod_database_code               4124364