Anion-exchange facilitated selective extraction of sulfate and phosphate by overcoming the Hofmeister bias
Gogoi, Anamika; Dutta, Dipjyoti; Gil-Hernández, Beatriz; Dey, Sandeep Kumar; RSC Advances 13 (2023) 16185–16195; doi:10.1039/D3RA01771K

data_7246860
_publ_section_title
;
 Anion-exchange facilitated selective extraction of sulfate and phosphate
 by overcoming the Hofmeister bias
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              16185
_journal_page_last               16195
_journal_paper_doi               10.1039/D3RA01771K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C86 H132 F6 N16 O10 S'
_chemical_formula_weight         1696.13
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_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-25 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.483(4)
_cell_angle_gamma                90
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_cell_length_b                   13.1020(4)
_cell_length_c                   28.9686(11)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5850
_cell_measurement_theta_min      4.5550
_cell_volume                     9400.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5953
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20122
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         72.503
_diffrn_reflns_theta_min         3.569
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3640
_refine_diff_density_max         0.505
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_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1861P)^2^+3.6326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2522
_refine_ls_wR_factor_ref         0.2821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6797
_reflns_number_total             9108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra01771k2.cif
_cod_data_source_block           PL-S2_auto
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7246860
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              24387