Structural diversity in organically templated uranium sulfatesElectronic supplementary information (ESI) available: three-dimensional packing diagrams for USO-6‒USO-10. See http://www.rsc.org/suppdata/dt/b2/b209208e/
Norquist, Alexander J.; Doran, Michael B.; Thomas, Paul M.; O'Hare, Dermot; Dalton Transactions  (2003) 1168–; doi:10.1039/b209208e

data_7012236
_publ_section_title
;
 Structural diversity in organically templated uranium
 sulfatesElectronic supplementary information (ESI) available:
 three-dimensional packing diagrams for USO-6--USO-10. See
 http://www.rsc.org/suppdata/dt/b2/b209208e/
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1168
_journal_paper_doi               10.1039/b209208e
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C6 H10 N4 O16 S3 U2 '
_chemical_formula_sum            'C6 H10 N4 O16 S3 U2'
_chemical_formula_weight         966.42
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             02-26-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7683(3)
_cell_length_b                   10.0252(3)
_cell_length_c                   19.9136(7)
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1950.12(11)
_computing_cell_refinement
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_structure_solution
; 
SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4253
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.998
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    3.291
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1654.469
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.75
_refine_diff_density_min         -2.72
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.004(12)
_refine_ls_extinction_coef       33.0(18)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8725
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3366
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
5.77     6.92     2.90    0.180    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0708
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -25
_reflns_number_gt                3366
_reflns_number_total             4130
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b209208e.txt
_cod_data_source_block           CRYSTALS_cif-USO-8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
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        1950.1
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        ' C6 H10 N4 O16 S3 U2 '
_cod_database_code               7012236