Supramolecular architectures of two novel organic–inorganic hybrid materials containing identical monomeric uranyl units
Jenniefer, Samson Jegan; Muthiah, Packianathan Thomas; Acta Crystallographica Section C 67 (2011) m69–m72; doi:10.1107/S0108270111004227

data_2018024
_publ_section_title
;
 Supramolecular architectures of two novel organic--inorganic hybrid
 materials containing identical monomeric uranyl units
;
_journal_coeditor_code           SQ3279
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m69
_journal_page_last               m72
_journal_paper_doi               10.1107/S0108270111004227
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H14 N2 [U (C5 H2 Cl O2 S)3 O2]2, 2(H2 O)'
_chemical_formula_moiety
'C12 H14 N2 2+, 2(C15 H6 Cl3 O8 S3 U -), 2(H2 O)'
_chemical_formula_sum            'C42 H30 Cl6 N2 O18 S6 U2'
_chemical_formula_weight         1731.83
_chemical_name_systematic
'hemi[4,4'-(ethane-1,2-diyl)dipyridinium]tris(5-chlorothiophene-2-carboxylato)dioxidouranate(VI) monohydrate'
_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                 97.1230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.5189(2)
_cell_length_b                   18.1169(3)
_cell_length_c                   11.1399(2)
_cell_measurement_reflns_used    9391
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.45
_cell_volume                     2907.60(8)
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32147
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    6.121
_exptl_absorpt_correction_T_max  0.7134
_exptl_absorpt_correction_T_min  0.5312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1644.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.682
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                4711
_reflns_number_total             7244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3279.cif
_cod_data_source_block           II
_cod_depositor_comments
;

2019-10-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety
'0.5(C12 H14 N2 2+), C15 H6 Cl3 O8 S3 U -, H2 O'
_cod_original_formula_iupac      '(C12 H14 N2)0.5 [U (C5 H2 Cl O2 S)3 O2], H2 O'
_cod_original_formula_sum        'C21 H15 Cl3 N O9 S3 U'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     865.9188
_cod_database_code               2018024
_cod_database_fobs_code          2018024