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_4341738
_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         'C37 H49 B2 N12 S3,U1,(C7 H8)'
_chemical_formula_sum            'C47.5 H61 B2 N12 S3 U'
_chemical_formula_weight         1155.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                72.318(2)
_cell_angle_beta                 74.613(3)
_cell_angle_gamma                69.986(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2943(5)
_cell_length_b                   14.3126(5)
_cell_length_c                   17.4998(8)
_cell_measurement_reflns_used    8820
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      72
_cell_measurement_theta_min      2
_cell_volume                     2490.96(19)
_computing_cell_refinement
'DENZO/SCALEPACK (Otwinowski &amp; Minor, 1996)'
_computing_data_collection       'CrystalClear(Rigaku, 2001)'
_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      150.0(2)
_diffrn_measured_fraction_theta_full 0.8960
_diffrn_measured_fraction_theta_max 0.8960
_diffrn_measurement_details
;
Data were collected on a Rigaku Rapid which has a quarter 
chi circle and a 200 degree curved image plate at a fixed 
distance of 127.4mm.  Strategy was optimized using the 
CrystalClear software.  The completeness is the best 
that can be obtained with this geometry. The missing data are not cusp 
data but mostly high angle data.
Also the use of HKL2000/SCALEPACK lowers the number 
of observed data as inconsistent equivalents are removed 
from the data set and not included in the collected total
;
_diffrn_measurement_device_type  Rigaku_Rapid_II
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            85018
_diffrn_reflns_theta_full        72.1
_diffrn_reflns_theta_max         72.14
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.384
_exptl_absorpt_correction_T_max  0.5051
_exptl_absorpt_correction_T_min  0.3621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski &amp; Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.90
_refine_diff_density_min         -1.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+5.2742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.103
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                8593
_reflns_number_total             8812
_reflns_threshold_expression     &gt;2.0\s(I)
_cod_data_source_file            ic5020658_si_002.cif
_cod_data_source_block           EMM14
_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        2490.96(18)
_cod_original_formula_sum        'C47.50 H61 B2 N12 S3 U1'
_cod_database_code               4341738