The effect of coordinated water on the connectivity of uranium(IV) sulfate <i>x</i>-hydrate: [U(SO~4~)~2~(H~2~O)~5~]·H~2~O and [U(SO~4~)~2~(H~2~O)~6~]·2H~2~O, and a comparison with other known structures
Burns, Alexander D.; Patrick, Brian O.; Lam, Anita E.; Dreisinger, David; Acta Crystallographica Section C 70 (2014) 726–731; doi:10.1107/S2053229614013801

data_2019604
_publ_section_title
;
 The effect of coordinated water on the connectivity of uranium(IV)
 sulfate <i>x</i>-hydrate: [U(SO~4~)~2~(H~2~O)~5~]&#x00B7;H~2~O and
 [U(SO~4~)~2~(H~2~O)~6~]&#x00B7;2H~2~O, and a comparison with other known
 structures
;
_journal_coeditor_code           FA3344
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              726
_journal_page_last               731
_journal_paper_doi               10.1107/S2053229614013801
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[U (S O4)2 (H2 O)5] , H2 O'
_chemical_formula_moiety         'H10 O13 S2 U, H2 O'
_chemical_formula_sum            'H12 O14 S2 U'
_chemical_formula_weight         538.25
_chemical_name_systematic
'<i>catena</i>-Poly[[pentaaquauranium(IV)]-di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>'] monohydrate]'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-I 2ya'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL2012
_cell_angle_alpha                90
_cell_angle_beta                 104.3880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5190(2)
_cell_length_b                   13.2464(3)
_cell_length_c                   11.5073(4)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.39
_cell_volume                     1110.18(5)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2013)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.066
_diffrn_reflns_theta_min         2.388
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.070
_exptl_absorpt_correction_T_max  0.239
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            purple-green
_exptl_crystal_density_diffrn    3.220
_exptl_crystal_description       rod
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.931
_refine_ls_extinction_coef       0.0168(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2012)'
_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.313
_refine_ls_R_factor_all          0.0108
_refine_ls_R_factor_gt           0.0108
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0142P)^2^+0.6936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0284
_refine_ls_wR_factor_ref         0.0284
_reflns_number_gt                1638
_reflns_number_total             1642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3344sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2019604
_cod_database_fobs_code          2019604
_shelx_estimated_absorpt_t_min   0.048
_shelx_estimated_absorpt_t_max   0.303
_shelx_hkl_checksum              98117
_shelx_res_checksum              27172
_shelxl_version_number           .000002012