Syntheses and Structures of a Series of Uranyl Phosphonates and Sulfonates: An Insight into Their Correlations and Discrepancies
Weiting Yang; Tao Tian; Hong-Yue Wu; Qing-Jiang Pan; Song Dang; Zhong-Ming Sun; Inorganic Chemistry 52 (2013) 2736–2743; doi:10.1021/ic302847g

data_4334077
_publ_section_title
;
 Syntheses and Structures of a Series of Uranyl Phosphonates and
 Sulfonates: An Insight into Their Correlations and Discrepancies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2736
_journal_page_last               2743
_journal_paper_doi               10.1021/ic302847g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C60 H52 N8 O16 P4 U2 Zn2'
_chemical_formula_weight         1871.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                71.3210(10)
_cell_angle_beta                 82.4270(10)
_cell_angle_gamma                79.9300(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4332(6)
_cell_length_b                   16.2774(10)
_cell_length_c                   20.1860(12)
_cell_measurement_temperature    273(2)
_cell_volume                     3186.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17849
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    5.984
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                9364
_reflns_number_total             12447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302847g_si_002_2.cif
_cod_data_source_block           UPhP-2
_cod_database_code               4334077