Syntheses and Structures of Uranyl Ethylenediphosphonates: From Layers to Elliptical Nanochannels
Tao Tian; Weiting Yang; Hao Wang; Song Dang; Qing-Jiang Pan; Zhong-Ming Sun; Inorganic Chemistry 52 (2013) 7100–7106; doi:10.1021/ic400658y

data_4335214
_publ_section_title
;
 Syntheses and Structures of Uranyl Ethylenediphosphonates: From Layers to
 Elliptical Nanochannels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7100
_journal_page_last               7106
_journal_paper_doi               10.1021/ic400658y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C22 H68 N2 O28 P6 U3'
_chemical_formula_weight         1708.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.8480(10)
_cell_angle_beta                 85.1580(10)
_cell_angle_gamma                89.3040(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4769(8)
_cell_length_b                   9.7317(9)
_cell_length_c                   14.7070(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1202.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6663
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    10.367
_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    2.361
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.024
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+6.3664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                4296
_reflns_number_total             4689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400658y_si_002_2.cif
_cod_data_source_block           EDP-U2
_cod_database_code               4335214