Selective separation of aqueous sulfate anions via crystallization of sulfate-water clusters
Luo, Yang-Hui; Wang, Jin-Wen; Li, Yao-Jia; Chen, Chen; An, Pei-Jing; Wang, Senlin; You, Chao-Qun; Sun, Baiwang; CrystEngComm  (2017) –; doi:10.1039/C7CE00693D

data_7228319
_publ_section_title
;
 Selective separation of aqueous sulfate anions via crystallization of
 sulfate-water clusters
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00693D
_journal_year                    2017
_chemical_formula_sum            'C10 H13 N4 O5 S'
_chemical_formula_weight         301.30
_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
_audit_update_record
;
2017-01-19 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.32(3)
_cell_angle_beta                 105.85(3)
_cell_angle_gamma                99.25(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8670(14)
_cell_length_b                   9.843(2)
_cell_length_c                   10.687(2)
_cell_measurement_temperature    293(2)
_cell_volume                     676.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2717
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.9489
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                1741
_reflns_number_total             2490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00693d2.cif
_cod_data_source_block           x
_cod_original_cell_volume        676.8(2)
_cod_database_code               7228319