Trivalent Uranium Phenylchalcogenide Complexes: Exploring the Bonding and Reactivity with CS2in the Tp*2UEPh Series (E = O, S, Se, Te)
Matson, Ellen M.; Breshears, Andrew T.; Kiernicki, John J.; Newell, Brian S.; Fanwick, Phillip E.; Shores, Matthew P.; Walensky, Justin R.; Bart, Suzanne C.; Inorganic Chemistry  (2014) 141121084824006–; doi:10.1021/ic5020658

data_4341737
_publ_section_title
;
 Trivalent Uranium Phenylchalcogenide Complexes: Exploring the Bonding and
 Reactivity with CS2in the Tp*2UEPh Series (E = O, S, Se, Te)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141121084824006
_journal_paper_doi               10.1021/ic5020658
_journal_year                    2014
_chemical_formula_moiety         'C36 H49 B2 N12 Te1 U1,0.5(C7 H8)'
_chemical_formula_sum            'C39.5 H53 B2 N12 Te U'
_chemical_formula_weight         1083.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.052(2)
_cell_angle_beta                 90.186(2)
_cell_angle_gamma                106.500(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9030(3)
_cell_length_b                   11.8602(4)
_cell_length_c                   19.2917(6)
_cell_measurement_reflns_used    22592
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1
_cell_volume                     2324.05(13)
_computing_cell_refinement
'DENZO/SCALEPACK (Otwinowski &amp; Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
'DENZO/SCALEPACK (Otwinowski &amp; Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 PATTY (DIRDIF, Beurskins, 2008)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9850
_diffrn_measured_fraction_theta_max 0.9850
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
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_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22592
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.148
_exptl_absorpt_correction_T_max  0.2882
_exptl_absorpt_correction_T_min  0.2510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski &amp; Minor, 1997)'
_exptl_crystal_colour            1blue
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.06
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_refine_ls_d_res_high            0.84
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8062
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_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0001P)^2^+34.2791P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                7052
_reflns_number_total             8062
_reflns_threshold_expression     &gt;2.0\s(I)
_cod_data_source_file            ic5020658_si_003.cif
_cod_data_source_block           EMM68
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z 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 
;
_cod_original_cell_volume        2324.05(12)
_cod_original_formula_sum        'C39.50 H53 B2 N12 Te1 U1'
_cod_database_code               4341737