Organically templated uranium(vi) sulfates: understanding phase stability using composition space
Thomas, Paul M.; Norquist, Alexander J.; Doran, Michael B.; O'Hare, Dermot; Journal of Materials Chemistry 13 (2003) 88–; doi:10.1039/b206694g

data_7204492
_publ_section_title
;
 Organically templated uranium(vi) sulfates: understanding phase
 stability using composition space
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              88
_journal_paper_doi               10.1039/b206694g
_journal_volume                  13
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C3 H14 N2 O17 S3 U2 '
_chemical_formula_sum            'C3 H14 N2 O17 S3 U2'
_chemical_formula_weight         922.40
_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'
_audit_creation_date             02-10-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 106.9424(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7391(3)
_cell_length_b                   10.3791(3)
_cell_length_c                   18.0265(7)
_cell_measurement_reflns_used    3522
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1922.07(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
; 
SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.972
_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  0.03
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7619
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         5.12
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.238
_exptl_absorpt_correction_T_max  0.03
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    3.187
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1574.567
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.83
_refine_diff_density_min         -1.82
_refine_ls_extinction_coef       19.2(25)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9884
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3156
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000826
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
7.63     10.5     6.10     2.19    0.759    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0825
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3156
_reflns_number_total             4301
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b206694g.txt
_cod_data_source_block           CRYSTALS_cif_USO-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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        1922.1
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C3 H14 N2 O17 S3 U2 '
_cod_database_code               7204492