π-Stacking and hydrogen bonding in <i>catena</i>-poly[[(4,4'-bipyridine-κ<i>N</i>)dioxouranium(VI)]-di-μ-hydroxo]
Thuéry, Pierre; Acta Crystallographica Section C 63 (2007) m54–m56; doi:10.1107/S0108270106054412

data_2015780
_publ_section_title
;\p-Stacking and hydrogen bonding in
 <i>catena</i>-poly[[(4,4'-bipyridine-\k<i>N</i>)dioxouranium(VI)]-di-\m-hydroxo]
;
_journal_coeditor_code           DN3033
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m54
_journal_page_last               m56
_journal_paper_doi               10.1107/S0108270106054412
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[U O2 (O H)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C10 H10 N2 O4 U'
_chemical_formula_sum            'C10 H10 N2 O4 U'
_chemical_formula_weight         460.23
_chemical_name_systematic
;
catena-poly[[(4,4'-bipyridine-\kN)dioxouranium(VI)]-di-\m-hydroxo]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3964(4)
_cell_length_b                   10.8144(7)
_cell_length_c                   14.0800(11)
_cell_measurement_reflns_used    14902
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.89
_cell_volume                     1126.23(13)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material
'SHELXTL (Bruker, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'two \f and one \w scan with 2\% steps'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14902
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.416
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.655
_refine_diff_density_min         -1.408
_refine_ls_abs_structure_details 'Flack (1983), 875 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0482P)^2^+4.3193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                1901
_reflns_number_total             2123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3033.cif
_cod_data_source_block           I
_cod_database_code               2015780
_cod_database_fobs_code          2015780