Postsynthetic Rearrangement/Metalation as a Route to Bimetallic Uranyl Coordination Polymers: Syntheses, Structures, and Luminescence
Kerr, Andrew T.; Cahill, Christopher L.; Crystal Growth & Design 14 (2014) 1914–; doi:10.1021/cg500050q

data_4517085
_publ_section_title
;
 Postsynthetic Rearrangement/Metalation as a Route to Bimetallic Uranyl
 Coordination Polymers: Syntheses, Structures, and Luminescence
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1914
_journal_paper_doi               10.1021/cg500050q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C12 H12 Cl Cu N2 O11 U2'
_chemical_formula_weight         935.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                71.659(2)
_cell_angle_beta                 80.212(2)
_cell_angle_gamma                84.494(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6901(11)
_cell_length_b                   10.6622(14)
_cell_length_c                   10.7588(14)
_cell_measurement_reflns_used    13626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.708
_cell_measurement_theta_min      4.733
_cell_volume                     931.5(2)
_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_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Gualardi, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13626
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.226
_diffrn_reflns_theta_min         2.014
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX II'
_exptl_absorpt_coefficient_mu    18.680
_exptl_absorpt_correction_T_max  0.07660
_exptl_absorpt_correction_T_min  0.02863
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.335
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.017
_exptl_transmission_factor_max   0.7460
_exptl_transmission_factor_min   0.5032
_refine_diff_density_max         10.995
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3891
_reflns_number_total             5070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500050q_si_002.cif
_cod_data_source_block           Compound_2
_cod_database_code               4517085
_shelxl_version_number           2013-4
_shelx_res_checksum              19210
_shelx_hkl_checksum              11980