Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study
Carter, Korey P.; Kalaj, Mark; Kerridge, Andrew; Cahill, Christopher L.; CrystEngComm 20 (2018) 4916–; doi:10.1039/C8CE00682B

data_7230956
_publ_section_title
;
 Probing hydrogen and halogen-oxo interactions in uranyl coordination
 polymers: a combined crystallographic and computational study
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4916
_journal_paper_doi               10.1039/C8CE00682B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C14 H10 O6 U'
_chemical_formula_weight         512.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-04-23 deposited with the CCDC.
2018-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.791(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.632(6)
_cell_length_b                   17.468(9)
_cell_length_c                   5.313(5)
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.360
_cell_measurement_theta_min      4.664
_cell_volume                     704.7(9)
_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    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8871
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.332
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.540
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4227
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_description       Plate
_exptl_crystal_F_000             468
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0141
_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^)+(0.0142P)^2^+0.6711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0322
_refine_ls_wR_factor_ref         0.0322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                846
_reflns_number_total             846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00682b2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
'Adding full bibliography for 7230956--7230959.cif.'
_cod_database_code               7230956
_shelxl_version_number           2014-1
_shelx_res_checksum              53662