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_4335588
_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            'C20 H16 N2 O20 P4 U3 Zn'
_chemical_formula_weight         1507.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.464(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.605(3)
_cell_length_b                   21.278(7)
_cell_length_c                   16.747(5)
_cell_measurement_temperature    273(2)
_cell_volume                     3421.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19005
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    15.120
_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    2.927
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.573
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                5194
_reflns_number_total             6849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4009834_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        3421.4(19)
_cod_database_code               4335588