Controlled Structural Variations in Templated Uranium Sulfates
Alexander J. Norquist; Michael B. Doran; Paul M. Thomas; Dermot O'Hare; Inorganic Chemistry 42 (2003) 5949–5953; doi:10.1021/ic034343k

data_4314242
_publ_section_title
;
 Controlled Structural Variations in Templated Uranium Sulfates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5949
_journal_page_last               5953
_journal_paper_doi               10.1021/ic034343k
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C6 H21 N3 O25.50 S4 U2 '
_chemical_formula_sum            'C6 H21 N3 O25.5 S4 U2'
_chemical_formula_weight         1147.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             02-06-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 99.9216(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7673(4)
_cell_length_b                   10.5813(3)
_cell_length_c                   16.7710(5)
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2756.20(13)
_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 0.988
_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       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11507
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         5.18
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.147
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' rod '
_exptl_crystal_F_000             2039.011
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.07
_refine_diff_density_min         -2.00
_refine_ls_extinction_coef       25.4(24)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8453
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4252
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001408
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
 5.78     6.77     3.28    0.461    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0725
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4252
_reflns_number_total             6203
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ic034343ksi20030331_112107_2.cif
_cod_data_source_block           USO-16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        2756.2
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        ' C6 H21 N3 O25.50 S4 U2 '
_cod_database_code               4314242