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_4517084
_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 H9 Ag N2 O7 U'
_chemical_formula_weight         639.11
_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
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.5197(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7921(3)
_cell_length_b                   18.1758(6)
_cell_length_c                   8.9442(3)
_cell_measurement_reflns_used    18930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.656
_cell_measurement_theta_min      4.473
_cell_volume                     1413.54(8)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.409
_diffrn_reflns_theta_min         2.241
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker ApexII'
_exptl_absorpt_coefficient_mu    12.867
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3474
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.003
_exptl_crystal_description       Prisim
_exptl_crystal_F_000             1160
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.583
_refine_diff_density_min         -2.677
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+1.1259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3715
_reflns_number_total             4005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500050q_si_002.cif
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517084
_shelxl_version_number           2013-4
_shelx_res_checksum              20377
_shelx_hkl_checksum              51716