A BOPHY based fluorescent probe for Hg2+via NTe2 chelation
Malankar, Gauri S.; Shelar, Divyesh S.; M., Manikandan; Patra, Malay; Butcher, Ray J.; Manjare, Sudesh T.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01086K

data_7710528
_publ_section_title
;
 A BOPHY based fluorescent probe for Hg2+via NTe2 chelation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01086K
_journal_year                    2022
_chemical_formula_moiety         'C26 H23.77 B2 Br1.23 F4 N5 Te2'
_chemical_formula_sum            'C26 H23.77 B2 Br1.23 F4 N5 Te2'
_chemical_formula_weight         857.53
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-07 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                61.172(3)
_cell_angle_beta                 62.951(2)
_cell_angle_gamma                81.418(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0491(9)
_cell_length_b                   12.3467(9)
_cell_length_c                   12.4561(9)
_cell_measurement_reflns_used    7512
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.23
_cell_volume                     1440.00(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1410
_diffrn_reflns_av_unetI/netI     0.0991
_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       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5885
_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         26.372
_diffrn_reflns_theta_min         1.905
_exptl_absorpt_coefficient_mu    3.788
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.849
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5885
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0518P)^2^+0.2178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4318
_reflns_number_total             5885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01086k2.cif
_cod_data_source_block           Probe_3
_cod_database_code               7710528
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              21894
_shelx_hkl_checksum              74802