Uranium(VI) Sulfilimine Complexes: A New Class of Nitrogen Analogues of the Uranyl Ion
Vaughan Clifford Williams; Matthias Müller; Michael A. Leech; Robert G. Denning; Malcolm L. H. Green; Inorganic Chemistry 39 (2000) 2538–2541; doi:10.1021/ic991294w

data_4321054
_publ_contact_author
;
Michael Leech
Chemical Crystallography Laboratory
9 Parks Road
OXFORD OX1 3PD
;
_publ_contact_author_email       ' bob.denning@chem.ox.ac.uk'
_publ_contact_author_fax         ' 01865 272 690 '
_publ_contact_author_phone       ' 01865 272 660 '
_publ_section_title
;
 Uranium(VI) Sulfilimine Complexes: A New Class of Nitrogen Analogues of
 the Uranyl Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2538
_journal_page_last               2541
_journal_paper_doi               10.1021/ic991294w
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C36 H30 U1 S1 P1 Cl4 N1 O1 '
_chemical_formula_sum            'C36 H30 Cl4 N O P S U'
_chemical_formula_weight         935.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             96-09-27
_audit_creation_method           CRYSTALS
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_cell_angle_gamma                90.000
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_cell_length_c                   15.948
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_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       103
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    4.69
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' none '
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             1768.29
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       13.3(55)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   0.9197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_obs          0.0229
_refine_ls_shift/esd_max         0.000863
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
' Chebychev polynomial (Carruthers & Watkin, 1979)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0329
_reflns_limit_h_max              103
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              44
_reflns_limit_l_min              0
_reflns_number_observed          6299
_reflns_number_total             7023
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic991294w_2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3607.96
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C36 H30 U1 S1 P1 Cl4 N1 O1 '
_cod_database_code               4321054