Triaqua(μ-7-iodo-8-oxidoquinoline-5-sulfonato-κ^2^<i>N</i>,<i>O</i>^8^)dioxidouranium(VI) dihydrate
Sasikumar, Pandian; Muthiah, Packianathan Thomas; Acta Crystallographica Section C 66 (2010) m48–m50; doi:10.1107/S0108270109054092

data_2017505
_publ_section_title
;Triaqua(\m-7-iodo-8-oxidoquinoline-5-sulfonato-\k^2^<i>N</i>,<i>O</i>^8^)dioxidouranium(VI)
 dihydrate
;
_journal_coeditor_code           EM3028
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m48
_journal_page_last               m50
_journal_paper_doi               10.1107/S0108270109054092
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[U (C9 H4 I N O4 S) O2 (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C9 H10 I N O9 S U, 2(H2 O)'
_chemical_formula_sum            'C9 H12 I N O11 S U'
_chemical_formula_weight         707.20
_chemical_name_systematic
'Triaqua(\m-7-iodo-8-oxidoquinoline-5-sulfonato-\k^2^<i>N</i>,<i>O</i>^5^)dioxidouranium(VI) dihydrate'
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.9580(10)
_cell_angle_beta                 84.7170(10)
_cell_angle_gamma                66.7010(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3742(2)
_cell_length_b                   10.1785(2)
_cell_length_c                   11.6146(2)
_cell_measurement_reflns_used    6209
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      1.8
_cell_volume                     878.04(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21488
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.51
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.172
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.163
_refine_ls_extinction_coef       0.00269(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.7169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                5581
_reflns_number_total             6209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3028.cif
_cod_data_source_block           I
_cod_database_code               2017505
_cod_database_fobs_code          2017505