A second polymorph of <i>catena</i>-poly[[aquadioxidouranium(VI)]bis(μ-methanesulfonato-κ^2^<i>O</i>:<i>O</i>')]
Andreev, Grigory B.; Budantseva, Nina A.; Tananaev, Ivan G.; Myasoedov, Boris F.; Acta Crystallographica Section E 63 (2007) m3159–m3159; doi:10.1107/S1600536807061016

data_2216598
_publ_section_title
;A second polymorph of
 <i>catena</i>-poly[[aquadioxidouranium(VI)]bis(\m-methanesulfonato-\k^2^<i>O</i>:<i>O</i>')]
;
_journal_coeditor_code           IS2245
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3159
_journal_page_last               m3159
_journal_paper_doi               10.1107/S1600536807061016
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[U (C H3 O3 S1)2 O2 (H2 O)]'
_chemical_formula_moiety         'C2 H8 O9 S2 U'
_chemical_formula_sum            'C2 H8 O9 S2 U'
_chemical_formula_weight         478.23
_chemical_name_common
'Bis(methanesulfonato)dioxouranium(VI) monohydrate'
_chemical_name_systematic
;
catena-poly[[aquadioxidouranium(VI)]bis(\m-methanesulfonato-\k^2^O:O')]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2613(4)
_cell_length_b                   7.9178(3)
_cell_length_c                   10.9061(4)
_cell_measurement_reflns_used    7994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.71
_cell_measurement_theta_min      2.42
_cell_volume                     959.76(6)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'APEX2 (Bruker, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa APEXII area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10118
_diffrn_reflns_theta_full        37.49
_diffrn_reflns_theta_max         37.49
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    17.373
_exptl_absorpt_correction_T_max  0.062
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>APEX2</i>; Bruker, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.274
_refine_diff_density_min         -3.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         4958
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                4559
_reflns_number_total             4958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216598
_cod_database_fobs_code          2216598