Lithium aluminate flotation by pH- and light-switchable collectors based on the natural product punicine
Zgheib, Ali; Acker, Sophie; Fischer, Maximilian Hans; Namyslo, Jan C.; Strube, Franziska; Rudolph, Martin; Fittschen, Ursula E. A.; Wollmann, Annett; Weber, Alfred P.; Nieger, Martin; Schmidt, Andreas; RSC Advances 14 (2024) 9353–9364; doi:10.1039/D4RA00116H

data_7248333
_publ_section_title
;
 Lithium aluminate flotation by pH- and light-switchable collectors based
 on the natural product punicine
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              9353
_journal_page_last               9364
_journal_paper_doi               10.1039/D4RA00116H
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C13 H14 N O2, Cl, H2 O'
_chemical_formula_sum            'C13 H16 Cl N O3'
_chemical_formula_weight         269.72
_chemical_name_systematic
;
1-(2,5-dihydroxyphenyl)-4-ethylpyridin-1-ium chloride water solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-30 deposited with the CCDC.	2024-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.592(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9361(3)
_cell_length_b                   7.3938(2)
_cell_length_c                   14.4601(4)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1273.64(6)
_computing_cell_refinement       'APEX3 (Bruker AXS Inc., 2019)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2019)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2019)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in \f and \w, 1\%, shutterless'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31472
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         2.148
_diffrn_source                   'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       blocks
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.4386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2801
_reflns_number_total             2944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra00116h2.cif
_cod_data_source_block           schm159
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248333
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              76728
_shelx_hkl_checksum              20660