(C~7~H~20~N~2~)[(UO~2~)~2~(SO~4~)~3~(H~2~O)]: an organically templated uranium sulfate with a novel layer topology
Norquist, Alexander J.; Doran, Michael B.; O'Hare, Dermot; Acta Crystallographica Section E 61 (2005) m807–m810; doi:10.1107/S1600536805009670

data_2205679
_publ_section_title
;
 (C~7~H~20~N~2~)[(UO~2~)~2~(SO~4~)~3~(H~2~O)]: an organically templated
 uranium sulfate with a novel layer topology
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m807
_journal_page_last               m810
_journal_paper_doi               10.1107/S1600536805009670
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C7 H20 N2) [U2 O4 (S O4)3 (H2 O)]'
_chemical_formula_moiety         'C7 H20 N2 2+, H2 O17 S3 U2 2-'
_chemical_formula_sum            'C7 H22 N2 O17 S3 U2'
_chemical_formula_weight         978.51
_chemical_name_systematic
;
Poly[N,N,N',N'-tetramethylpropane-1,3-diaminium
[aquatetraoxotri-\m~3~-sulfato-diuranate(VI)]]
;
_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
_cell_angle_alpha                88.6230(9)
_cell_angle_beta                 81.6364(8)
_cell_angle_gamma                84.8577(6)
_cell_formula_units_Z            2
_cell_length_a                   6.78610(10)
_cell_length_b                   8.51430(10)
_cell_length_c                   19.0442(3)
_cell_measurement_reflns_used    4635
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1084.20(3)
_computing_cell_refinement
;
Denzo/Scalepack
;
_computing_data_collection
;
COLLECT (Nonius, 2001)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
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ATOMS (Dowty, 2000)
;
_computing_publication_material
;
 CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>, 2003)
;
_computing_structure_solution
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SHELXS86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9107
_diffrn_reflns_theta_full        26.913
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         5.231
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.289
_exptl_absorpt_correction_T_max  0.064
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Denzo/Scalepack; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.72
_refine_diff_density_min         -3.36
_refine_ls_extinction_coef       70(3)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001819
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial (Watkin, 1994, Prince, 1982) with five
parameters  61.5, 99.0, 63.5, 27.7, 8.43
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1002
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4422
_reflns_number_total             4907
_reflns_threshold_expression     I>3u(I)
_cod_data_source_file            cv6472.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2205679