CuPYDC Metalloligands and Postsynthetic Rearrangement/Metalation as Routes to Bimetallic Uranyl Containing Hybrid Materials: Syntheses, Structures, and Fluorescence
Kerr, Andrew T.; Cahill, Christopher L.; Crystal Growth & Design 14 (2014) 4094–; doi:10.1021/cg5007132

data_4511575
_publ_section_title
;
 CuPYDC Metalloligands and Postsynthetic Rearrangement/Metalation as
 Routes to Bimetallic Uranyl Containing Hybrid Materials: Syntheses,
 Structures, and Fluorescence
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4094
_journal_paper_doi               10.1021/cg5007132
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C14 H10 Cu N2 O12 U'
_chemical_formula_weight         699.81
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                104.448(3)
_cell_angle_beta                 90.485(3)
_cell_angle_gamma                100.058(3)
_cell_formula_units_Z            1
_cell_length_a                   5.3553(10)
_cell_length_b                   7.6850(15)
_cell_length_c                   10.951(2)
_cell_measurement_reflns_used    5974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.926
_cell_measurement_theta_min      5.556
_cell_volume                     429.09(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0310
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.161
_diffrn_reflns_theta_min         1.923
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_source_type              'Bruker ApexII'
_exptl_absorpt_coefficient_mu    10.738
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.708
_exptl_crystal_description       Prisim
_exptl_crystal_F_000             325
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.219
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0193P)^2^+0.9163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2345
_reflns_number_total             2352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5007132_si_002.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
'Adding full bibliography for 4511575--4511577.cif.'
_cod_original_cell_volume        429.11(14)
_cod_database_code               4511575
_shelxl_version_number           2013-4
_shelx_res_checksum              37238
_shelx_hkl_checksum              80676