Series of Uranyl-4,4'-biphenyldicarboxylates and an Occurrence of a Cation-Cation Interaction: Hydrothermal Synthesis and in Situ Raman Studies
Paula M. Cantos; Laurent J. Jouffret; Richard E. Wilson; Peter C. Burns; Christopher L. Cahill; Inorganic Chemistry 52 (2013) 9487–9495; doi:10.1021/ic401143g

data_4335753
_publ_contact_author_address     '725 21st Street N.W. Washington, D.C. 20052'
_publ_contact_author_email       cahill@gwu.edu
_publ_contact_author_fax         202-994-5873
_publ_contact_author_name        'Christopher L. Cahill'
_publ_contact_author_phone       202-994-6959
_publ_section_title
;
 Series of Uranyl-4,4'-biphenyldicarboxylates and an Occurrence of a
 Cation-Cation Interaction: Hydrothermal Synthesis and in Situ Raman
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9487
_journal_page_last               9495
_journal_paper_doi               10.1021/ic401143g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C14 H8 N O10 U2'
_chemical_formula_weight         826.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.1000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6217(6)
_cell_length_b                   10.2529(3)
_cell_length_c                   10.4232(3)
_cell_measurement_reflns_used    30353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.757
_cell_measurement_theta_min      4.693
_cell_volume                     1743.10(10)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'SMART V5.05 (Bruker-AXS)'
_computing_data_reduction        'SAINT (Bruker-AXS)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97, G. Sheldrick (1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex CCD II'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.35
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    18.578
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4667
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_density_diffrn    3.149
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+17.5211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                3308
_reflns_number_total             3971
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401143g_si_002.cif
_cod_data_source_block           p21onc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4335753