Series of Hydrated Heterometallic Uranyl-Cobalt(II) Coordination Polymers with Aromatic Polycarboxylate Ligands: Formation of U═O-Co Bonding upon Dehydration Process.
Falaise, Clément; Delille, Jason; Volkringer, Christophe; Vezin, Hervé; Rabu, Pierre; Loiseau, Thierry; Inorganic chemistry 55 (2016) 10453–10466; doi:10.1021/acs.inorgchem.6b01697

data_4348820
_publ_section_title
;
 Series of Hydrated Heterometallic Uranyl-Cobalt(II) Coordination Polymers
 with Aromatic Polycarboxylate Ligands: Formation of U&#x2550;O-Co Bonding
 upon Dehydration Process.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10453
_journal_page_last               10466
_journal_paper_doi               10.1021/acs.inorgchem.6b01697
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C6 Co O14 U'
_chemical_formula_weight         593.02
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.5640(10)
_cell_angle_beta                 102.9380(10)
_cell_angle_gamma                94.1990(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2965(2)
_cell_length_b                   8.5833(2)
_cell_length_c                   9.8760(2)
_cell_measurement_reflns_used    6799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.401
_cell_volume                     677.38(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12285
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    13.237
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.047
_refine_diff_density_max         2.933
_refine_diff_density_min         -2.522
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+5.4398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0661
_reflns_d_resolution_high        0.7493
_reflns_number_gt                3009
_reflns_number_total             3356
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b01697_si_008.cif
_cod_data_source_block           essai
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C6 Co O14 U '
_cod_database_code               4348820
_shelx_title                     ' pmoin1 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            211.35