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_4321029
_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         ' C43 H37 U1 O1 N1 P2 Cl6 '
_chemical_formula_sum            'C43 H37 Cl6 N O P2 U'
_chemical_formula_weight         1096.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 94.101(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.542(1)
_cell_length_b                   13.632(1)
_cell_length_c                   30.362(1)
_cell_measurement_reflns_used    23463
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      1.49
_cell_volume                     4352.1(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1996)'
_computing_data_collection       'DIP2000 software (Enraf-Nonius)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1996)
;
_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_ambient_temperature      150
_diffrn_measurement_device       '  Enraf-nonius DIP2020 '
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            23463
_diffrn_reflns_theta_max         26.63
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    4.01
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2097.75
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.78
_refine_diff_density_min         -1.48
_refine_ls_extinction_coef       40.6(48)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0912
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6438
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         0.00566
_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         0.0310
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_observed          6438
_reflns_number_total             8274
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic991294w_1.cif
_cod_data_source_block           C43H37U1O1N1P2Cl6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

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        4352.24
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C43 H37 U1 O1 N1 P2 Cl6 '
_cod_database_code               4321029