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_7228315
_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            'C20 H24 N8 O9 S'
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_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-01-19 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_min         3.068
_exptl_absorpt_coefficient_mu    0.201
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1152
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+3.4209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2496
_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelxl_version_number           2014-3
_shelx_res_checksum              14393