Uranyl bis-iminophosphorane complexes with in- and out-of-plane equatorial coordinationElectronic supplementary information (ESI) available: Variable temperature 1H NMR spectra; Raman spectra; solid state diffuse reflectance electronic absorption spectra; luminescence spectra; interatomic distances of the optimised structures of 1* and 2* from molecular modelling calculations. See http://www.rsc.org/suppdata/dt/b3/b304602h/
Sarsfield, Mark J.; Steele, Helen; Helliwell, Madeleine; Teat, Simon J.; Dalton Transactions  (2003) 3443–; doi:10.1039/b304602h

data_7013117
_publ_section_title
;
 Uranyl bis-iminophosphorane complexes with in- and out-of-plane
 equatorial coordinationElectronic supplementary information (ESI)
 available: Variable temperature 1H NMR spectra; Raman spectra; solid
 state diffuse reflectance electronic absorption spectra; luminescence
 spectra; interatomic distances of the optimised structures of 1* and
 2* from molecular modelling calculations. See
 http://www.rsc.org/suppdata/dt/b3/b304602h/
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3443
_journal_paper_doi               10.1039/b304602h
_journal_year                    2003
_chemical_formula_sum            'C60.5 H77 Cl3 N6 O4 P4 Si4 U2'
_chemical_formula_weight         1770.93
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.595(3)
_cell_angle_beta                 93.089(3)
_cell_angle_gamma                103.350(3)
_cell_formula_units_Z            1
_cell_length_a                   11.295(2)
_cell_length_b                   12.479(2)
_cell_length_c                   14.211(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1841.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.69380
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8211
_diffrn_reflns_theta_full        24.39
_diffrn_reflns_theta_max         24.39
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    4.698
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.7990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             865
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.043
_refine_diff_density_min         -2.409
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                4509
_reflns_number_total             5977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304602h.txt
_cod_data_source_block           ms164
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1841.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60.50 H77 Cl3 N6 O4 P4 Si4 U2'
_cod_database_code               7013117