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_7204491
_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 O11 S2 U1 '
_chemical_formula_sum            'C3 H14 N2 O11 S2 U'
_chemical_formula_weight         556.32
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_date             02-06-06
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 99.4053(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2582(2)
_cell_length_b                   7.3697(2)
_cell_length_c                   11.8514(3)
_cell_measurement_reflns_used    1289
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     625.42(3)
_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
; 
STRUCTURE SOLUTION 
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.992
_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  0.02
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2404
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.53
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.368
_exptl_absorpt_correction_T_max  0.04
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.954
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             495.728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.94
_refine_ls_extinction_coef       70.5(25)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8569
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1388
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.000122
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
34.2     46.1     31.5     13.0     4.59    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0434
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1388
_reflns_number_total             1423
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b206694g.txt
_cod_data_source_block           CRYSTALS_cif_USO-1
_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        625.4
_cod_original_sg_symbol_H-M      'P 1 2/c 1 '
_cod_original_formula_sum        ' C3 H14 N2 O11 S2 U1 '
_cod_database_code               7204491