Formation of Trivalent U‒C, U‒N, and U‒S Bonds and Their Reactivity toward Carbon Dioxide and Acetone
Matson, Ellen M.; Fanwick, Phillip E.; Bart, Suzanne C.; Organometallics 30 (2011) 5753–; doi:10.1021/om200612h

data_4065194
_publ_section_title
;
 Formation of Trivalent U--C, U--N, and U--S Bonds and Their Reactivity
 toward Carbon Dioxide and Acetone
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5753
_journal_paper_doi               10.1021/om200612h
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C38 H49 B2 N12 U1'
_chemical_formula_sum            'C38 H49 B2 N12 U'
_chemical_formula_weight         933.55
_chemical_name_systematic        ' ?'
_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                98.745(4)
_cell_angle_beta                 94.489(5)
_cell_angle_gamma                99.872(6)
_cell_formula_units_Z            2
_cell_length_a                   11.5978(10)
_cell_length_b                   11.6039(5)
_cell_length_c                   15.1989(7)
_cell_measurement_reflns_used    6538
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      2
_cell_volume                     1980.3(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'CrystalClear(Rigaku, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_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(2)
_diffrn_measured_fraction_theta_full 0.8660
_diffrn_measured_fraction_theta_max 0.8660
_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. 
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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28616
_diffrn_reflns_theta_full        70.2
_diffrn_reflns_theta_max         70.15
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.746
_exptl_absorpt_correction_T_max  0.5287
_exptl_absorpt_correction_T_min  0.4061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.31
_refine_diff_density_min         -2.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0748P)^2^+6.5111P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.116
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                6299
_reflns_number_total             6529
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om200612h_si_005.cif
_cod_data_source_block           SCB219
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_formula_sum        'C38 H49 B2 N12 U1'
_cod_database_code               4065194