Engineering bio-molecular device with biocompatible sensor via symmetric encryption–decryption of spectroscopic signals towards F− detection and Zn2+ recognition by the imine hydrolysis pathway
Ghosh, Pritam; Paul, Suparna; Dey, Debanjan; Jana, Saibal; Roy, Biswajit Gopal; Mukhopadhyay, Subhra Kanti; Banerjee, Priyabrata; New Journal of Chemistry 44 (2020) 15251–15259; doi:10.1039/D0NJ01057J

data_7059899
_publ_section_title
;
 Engineering bio-molecular device with biocompatible sensor via symmetric
 encryption--decryption of spectroscopic signals towards F&#x2212;
 detection and Zn2+ recognition by the imine hydrolysis pathway
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15251
_journal_page_last               15259
_journal_paper_doi               10.1039/D0NJ01057J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C21 H27 N O2'
_chemical_formula_sum            'C21 H27 N O2'
_chemical_formula_weight         325.43
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-26 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.834(3)
_cell_angle_beta                 90.618(3)
_cell_angle_gamma                113.963(3)
_cell_formula_units_Z            4
_cell_length_a                   9.6448(9)
_cell_length_b                   10.4761(10)
_cell_length_c                   20.407(2)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    110.64(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.56
_cell_volume                     1849.1(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.64
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19043
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.211
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0359P)^2^+0.7703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5938
_reflns_number_total             6453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01057j2.cif
_cod_data_source_block           PBCMERI-24
_cod_depositor_comments          'Adding full bibliography for 7059899.cif.'
_cod_original_cell_volume        1849.2(3)
_cod_database_code               7059899
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00C(H00C), C00F(H00K), C00G(H00G), C00I(H00M),
 C00L(H00L), C00P(H00P), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C013(H013)
2.b Idealised Me refined as rotating group:
 C00T(H00D,H00E,H00F), C00V(H00H,H00I,H00J), C010(H01A,H01B,H01C), C012(H01D,
 H01E,H01F), C014(H01G,H01H,H01I), C016(H01M,H01N,H01O), C017(H01P,H01Q,H01R),
 C018(H01J,H01K,H01L), C019(H01S,H01T,H01U), C01A(H01V,H01W,H01X), C01B(H01Y,H,
 HA), C01C(H01Z,HB,HC)
2.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_shelx_res_checksum              91341
_olex2_submission_special_instructions 'No special instructions were received'