Crystal Engineering with the Uranyl Cation III. Mixed Aliphatic Dicarboxylate/Aromatic Dipyridyl Coordination Polymers: Synthesis, Structures, and Speciation
Kerr, Andrew T.; Cahill, Christopher L.; Crystal Growth & Design 11 (2011) 5634–; doi:10.1021/cg2011869

data_4501379
_publ_section_title
;
 Crystal Engineering with the Uranyl Cation III. Mixed Aliphatic
 Dicarboxylate/Aromatic Dipyridyl Coordination Polymers: Synthesis,
 Structures, and Speciation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5634
_journal_paper_doi               10.1021/cg2011869
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C32 H46 N2 O13 U2'
_chemical_formula_weight         1142.77
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.4780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5890(15)
_cell_length_b                   20.5391(15)
_cell_length_c                   10.4699(8)
_cell_measurement_reflns_used    24370
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      47.020
_cell_measurement_theta_min      4.568
_cell_volume                     3891.8(5)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Gualardi, 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART, Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24369
_diffrn_reflns_theta_full        23.61
_diffrn_reflns_theta_max         23.61
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens SMART'
_exptl_absorpt_coefficient_mu    8.372
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2160
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.702
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.641(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         5781
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                5065
_reflns_number_total             5781
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg2011869_si_001.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4501379