Flexible Diphosphonic Acids for the Isolation of Uranyl Hybrids with Heterometallic UVI=O-ZnII Cation-Cation Interactions
Tao Tian; Weiting Yang; Hao Wang; Song Dang; Zhong-Ming Sun; Inorganic Chemistry 52 (2013) 8288–8290; doi:10.1021/ic4009834

data_4335587
_publ_section_title
;
 Flexible Diphosphonic Acids for the Isolation of Uranyl Hybrids with
 Heterometallic UVI=O-ZnII Cation-Cation Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8288
_journal_page_last               8290
_journal_paper_doi               10.1021/ic4009834
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C30 H32 N4 O18 P4 U2 Zn'
_chemical_formula_weight         1401.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.092(3)
_cell_length_b                   17.526(3)
_cell_length_c                   25.402(5)
_cell_measurement_temperature    273(2)
_cell_volume                     7609(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1854
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40738
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    9.371
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_F_000             5264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7569
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                4144
_reflns_number_total             7569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4009834_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4335587