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_7717627
_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         'C16 H34.55 N, C16 H11 N3 O, F, 2(H2 O)'
_chemical_formula_sum            'C32 H49.55 F N4 O3'
_chemical_formula_weight         557.30
_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   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                90
_cell_angle_beta                 97.908(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2214(14)
_cell_length_b                   17.687(3)
_cell_length_c                   23.149(3)
_cell_measurement_reflns_used    3585
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      0.987
_cell_measurement_theta_min      0.985
_cell_volume                     3334.1(9)
_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      299.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0786
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44154
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.468
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5837
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0594
_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^)+(0.1099P)^2^+0.1279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3585
_reflns_number_total             5837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02857k2.cif
_cod_data_source_block           bihqtbaf_pra_0m
_cod_depositor_comments
'Adding full bibliography for 7717624--7717629.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717627
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              23497
_shelx_hkl_checksum              53631