Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO~2~‒3-bromo-5-iodobenzoic acid coordination polymer
Kalaj, Mark; Carter, Korey P.; Cahill, Christopher L.; Acta Crystallographica Section B 73 (2017) 234–239; doi:10.1107/S2052520617001639

data_2108096
_publ_section_title
;
 Utilizing bifurcated halogen-bonding interactions with the uranyl oxo
 group in the assembly of a UO~2~--3-bromo-5-iodobenzoic acid coordination
 polymer
;
_journal_coeditor_code           AO5022
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              234
_journal_page_last               239
_journal_paper_doi               10.1107/S2052520617001639
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C14 H6 Br2 I2 O6 U'
_chemical_formula_weight         921.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 101.085(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.193(8)
_cell_length_c                   12.241(6)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.451
_cell_measurement_theta_min      4.959
_cell_volume                     1980.4(16)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.257
_diffrn_reflns_theta_min         2.068
_exptl_absorpt_coefficient_mu    15.373
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3175
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.027
_refine_diff_density_min         -2.823
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+9.2033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                3479
_reflns_number_total             4426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao5022sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1980.6(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2108096
_shelx_hkl_checksum              759
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_cod_database_fobs_code 2108096