Film-based fluorescence sensing: a "chemical nose" for nicotine.
Liu, Ke; Zhang, Jing; Xu, Ling; Liu, Jing; Ding, Liping; Liu, Taihong; Fang, Yu; Chemical communications (Cambridge, England) 55 (2019) 12679–12682; doi:10.1039/c9cc06771j

data_7125420
_publ_section_title
;
 Film-based fluorescence sensing: a &quot;chemical nose&quot; for
 nicotine.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12679
_journal_page_last               12682
_journal_paper_doi               10.1039/c9cc06771j
_journal_volume                  55
_journal_year                    2019
_chemical_formula_moiety         'C26 H28 B10 O2'
_chemical_formula_sum            'C26 H28 B10 O2'
_chemical_formula_weight         481.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-22 deposited with the CCDC.	2019-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.692(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3497(7)
_cell_length_b                   11.0447(3)
_cell_length_c                   28.6138(9)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.91
_cell_measurement_theta_min      2.87
_cell_volume                     6016.3(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            61453
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.919
_diffrn_reflns_theta_min         3.767
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1352 before and 0.0866 after correction.
The Ratio of minimum to maximum transmission is 0.8061.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.675
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.211
_refine_ls_R_factor_all          0.2900
_refine_ls_R_factor_gt           0.2351
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5474
_refine_ls_wR_factor_ref         0.5766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7077
_reflns_number_total             11435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06771j2.cif
_cod_data_source_block           1905164936_0m_sq_pl
_cod_depositor_comments
;

2025-03-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C104 H116 B40 O8'
_cod_original_formula_weight         1926.36
_cod_original_formula_moiety         '4(C26 H28 B10 O2)'
_cod_original_formula_units_Z            2
_cod_database_code               7125420
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O1(H1), O2(H2), B1(H1A), B2(H2B), B3(H3A), B4(H4), B5(H5A), B6(H6A), B7(H7),
 B8(H8A), B9(H9A), B10(H10), O5(H5B), O6(H6B), B21(H21A), B22(H22), B23(H23A),
 B24(H24A), B25(H25A), B26(H26A), B27(H27), B28(H28), B29(H29), B30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C16(H16),
  C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
 C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63), C64(H64),
  C68(H68), C69(H69), C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C78(H78)
;
_shelx_res_checksum              37008
_olex2_submission_special_instructions 'No special instructions were received'