Influence of organic and alkali metal cations over a crystal lattice of the benzenetrihydroxy trisulfonate ligand
Tiwari, Ranjay K.; Kumar, Jitendra; Behera, J. N.; CrystEngComm 27 (2025) 4116–4124; doi:10.1039/D5CE00320B

data_7250413
_publ_section_title
;
 Influence of organic and alkali metal cations over a crystal lattice of
 the benzenetrihydroxy trisulfonate ligand
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4116
_journal_page_last               4124
_journal_paper_doi               10.1039/D5CE00320B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C6 H3 K3 O14 S3'
_chemical_formula_sum            'C6 H7 K3 O14 S3'
_chemical_formula_weight         516.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2024-09-23
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8233(4)
_cell_length_b                   19.8695(9)
_cell_length_c                   18.6688(8)
_cell_measurement_reflns_used    1621
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.494
_cell_measurement_theta_min      2.322
_cell_volume                     3272.9(3)
_computing_cell_refinement       'ShelXL (Sheldrick, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23359
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         2.322
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0292
_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^+6.0884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1405
_reflns_number_total             1621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00320b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7250411--7250413.cif.'
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7250413
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1.a Everything fixed:
 H1, H3, H2
;
_shelx_res_checksum              65027
_olex2_submission_special_instructions 'No special instructions were received'