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_7125421
_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         'C28 H32 B10 O2'
_chemical_formula_sum            'C28 H32 B10 O2'
_chemical_formula_weight         508.81
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2019-04-04
_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                 94.0050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4542(4)
_cell_length_b                   14.4867(5)
_cell_length_c                   17.2981(6)
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    153
_cell_measurement_theta_max      68.269
_cell_measurement_theta_min      3.050
_cell_volume                     2863.33(17)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      152.99
_diffrn_measured_fraction_theta_full 0.9916
_diffrn_measured_fraction_theta_max 0.9912
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37375
_diffrn_reflns_theta_full        68.2632
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0772 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.9404. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1799
_exptl_crystal_description       block
_exptl_crystal_F_000             1066.7995
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.2127
_refine_diff_density_min         -0.1905
_refine_diff_density_rms         0.0338
_refine_ls_d_res_high            0.8299
_refine_ls_d_res_low             11.0951
_refine_ls_goodness_of_fit_ref   1.0536
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0536
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.7546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -10
_reflns_number_gt                4866
_reflns_number_total             5202
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9cc06771j2.cif
_cod_data_source_block           s_CCDC2
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7125421
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C008(H008), C00A(H00A), C00B(H00B), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00L(H00L), C00M(H00M),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00U(H00U)
2.b Idealised Me refined as rotating group:
 C00S(H00c,H00d,H00j), C00T(H00k,H00n,H00o)
2.c Boron cage BH refined with riding coordinates:
 B00V(H00V), B00W(H00W), B00X(H00X), B00Y(H00Y), B00Z(H00Z), B010(H010),
 B011(H011), B012(H012), B013(H013), B014(H014)
;
_olex2_submission_special_instructions 'No special instructions were received'