Structure and ionic conductivity of the octahydrate of tetralithium salt of calix[4]arenesulfonic acid
Pisareva, Anna V.; Shilov, Gennady V.; Karelin, Alexander I.; Pisarev, Rostislav V.; Bukun, Nadezhghda G.; Chernyak, Alexander V.; Aldoshin, Sergey M.; Dobrovolsky, Yury A.; New Journal of Chemistry 45 (2021) 21100–21107; doi:10.1039/D1NJ04057J

data_7061016
_publ_section_title
;
 Structure and ionic conductivity of the octahydrate of tetralithium salt
 of calix[4]arenesulfonic acid
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21100
_journal_page_last               21107
_journal_paper_doi               10.1039/D1NJ04057J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C28 H36 Li4 O24 S4'
_chemical_formula_weight         912.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.241(3)
_cell_angle_beta                 99.345(4)
_cell_angle_gamma                90.658(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8752(5)
_cell_length_b                   12.2144(4)
_cell_length_c                   13.2972(6)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      31.6057
_cell_measurement_theta_min      2.8046
_cell_volume                     1886.96(13)
_computing_cell_refinement
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_collection
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17699
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.070
_diffrn_reflns_theta_min         2.810
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         10081
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0441P)^2^+0.9672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8132
_reflns_number_total             10081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04057j1.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7061016.cif.'
_cod_database_code               7061016
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8858