Structural and optical studies of fluoride ion binding using N-heteroaromatic ligands.
Angarkhe, Priyanka R.; Sahoo, Satyajit; Singhdeo, Simran; Shankar, Sr, Kripa; Upadhyay, Manav; Mahiya, Kuldeep; Tripathy, Jagnyaseni; Behera, Rakesh K.; Mohapatra, Swagat K.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2069–2077; doi:10.1039/d4dt02857k

data_7717629
_publ_section_title
;
 Structural and optical studies of fluoride ion binding using
 N-heteroaromatic ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2069
_journal_page_last               2077
_journal_paper_doi               10.1039/d4dt02857k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C32 H46 F N3 O S'
_chemical_formula_sum            'C32 H46 F N3 O S'
_chemical_formula_weight         539.78
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                94.986(4)
_cell_angle_beta                 93.564(4)
_cell_angle_gamma                98.378(5)
_cell_formula_units_Z            1
_cell_length_a                   8.2612(12)
_cell_length_b                   9.5452(14)
_cell_length_c                   9.9777(12)
_cell_measurement_reflns_used    3589
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      0.977
_cell_measurement_theta_min      0.974
_cell_volume                     773.21(19)
_computing_cell_refinement       'Bruker SHELXL'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 quest photon detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18283
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         2.167
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.139
_exptl_crystal_colour            Block
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       Yellow
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 1469 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0475P)^2^+0.0634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.830
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                4506
_reflns_number_total             6329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02857k2.cif
_cod_data_source_block           pra
_cod_depositor_comments
'Adding full bibliography for 7717624--7717629.cif.'
_cod_database_code               7717629
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              51496
_shelx_hkl_checksum              9228