(C~8~H~26~N~4~)~0.5~[(UO~2~)~2~(SO~4~)~3~(H~2~O)]·2H~2~O, an organically templated uranyl sulfate with a novel layer type
Doran, Michael B.; Norquist, Alexander J.; Stuart, Clair L.; O'Hare, Dermot; Acta Crystallographica Section E 60 (2004) m996–m998; doi:10.1107/S1600536804014941

data_2203897
_publ_section_title
;
 (C~8~H~26~N~4~)~0.5~[(UO~2~)~2~(SO~4~)~3~(H~2~O)]&#x00B7;2H~2~O, an
 organically templated uranyl sulfate with a novel layer type
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m996
_journal_page_last               m998
_journal_paper_doi               10.1107/S1600536804014941
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'(C8 H26 N4)0.5 [U2 O4 (S O4)3 (H2 O)], 2H2 O'
_chemical_formula_moiety         'H2 O17 S3 U2, C4 H13 N2, 2H2 O'
_chemical_formula_sum            'C4 H19 N2 O19 S3 U2'
_chemical_formula_weight         971.45
_chemical_name_systematic        ?
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 107.7718(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8400(2)
_cell_length_b                   10.3190(2)
_cell_length_c                   16.5919(4)
_cell_measurement_reflns_used    3786
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1930.41(7)
_computing_cell_refinement
;
DENZO/SCALEPACK
;
_computing_data_collection
;
COLLECT (Nonius, 1997)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2003)'
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_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       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7982
_diffrn_reflns_theta_full        26.653
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         5.141
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.180
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.342
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.42
_refine_ls_extinction_coef       36.0(19)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   0.9792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F*) + 4.55p] where p = 0.333max(Fo^2^,0) + 0.667Fc^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0591
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                3523
_reflns_number_total             4381
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb6048.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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203897
_cod_database_fobs_code          2203897