Combining coordination and supramolecular chemistry to explore uranyl assembly in the solid state
Carter, Korey P.; Cahill, Christopher L.; Inorganic Chemistry Frontiers 2 (2015) 141–; doi:10.1039/C4QI00183D

data_4348348
_publ_section_title
;
 Combining coordination and supramolecular chemistry to explore uranyl
 assembly in the solid state
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              141
_journal_paper_doi               10.1039/C4QI00183D
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C26 H16 Br2 N2 O6 U'
_chemical_formula_weight         850.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-09-23 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.249(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4466(8)
_cell_length_b                   21.6789(13)
_cell_length_c                   9.4110(6)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.147
_cell_measurement_theta_min      4.735
_cell_volume                     2528.7(3)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
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_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  0.0481
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25279
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.974
_diffrn_reflns_theta_min         1.643
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.624
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker-AXS (2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_description       Plate
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_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4576
_reflns_number_total             6099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4qi00183d2.cif
_cod_data_source_block           Compound_2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348348
_shelxl_version_number           2014-1
_shelx_res_checksum              78801
_shelx_hkl_checksum              73575