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_7125419
_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'
_chemical_formula_sum            'C26 H28 B10'
_chemical_formula_weight         448.58
_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
_audit_creation_date             2019-04-03
_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                100.4710(10)
_cell_angle_beta                 99.9750(10)
_cell_angle_gamma                95.0160(10)
_cell_formula_units_Z            8
_cell_length_a                   13.5625(6)
_cell_length_b                   14.0717(6)
_cell_length_c                   27.7111(11)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    153
_cell_measurement_theta_max      68.290
_cell_measurement_theta_min      3.218
_cell_volume                     5083.2(4)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            155401
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.318
_diffrn_reflns_theta_min         3.218
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0850 before and 0.0560 after correction. The Ratio of minimum to maximum transmission is 0.9305. 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    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         18518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0485P)^2^+1.7348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17722
_reflns_number_total             18518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06771j2.cif
_cod_data_source_block           s_CCDC1
_cod_original_cell_volume        5083.1(4)
_cod_database_code               7125419
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.880
_shelx_estimated_absorpt_t_min   0.811
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C009(H009), C00A(H00A), C00B(H00B), C00D(H00D),
 C00H(H00H), C00K(H00K), C00L(H00L), C00S(H00S), C00T(H00T), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C01E(H01E), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01M(H01M), C01N(H01N),
 C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C027(H027), C028(H028),
 C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E),
 C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K),
 C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q),
 C02R(H02R), C02T(H02T), C02V(H02V), C02Z(H02Z), C034(H034), C03U(H03U)
2.b Boron cage BH refined with riding coordinates:
 B02S(H02S), B02U(H02U), B02W(H02W), B02X(H02X), B02Y(H02Y), B030(H030),
 B031(H031), B032(H032), B033(H033), B035(H035), B036(H036), B037(H037),
 B038(H038), B039(H039), B03A(H03A), B03B(H03B), B03C(H03C), B03D(H03D),
 B03E(H03E), B03F(H03F), B03G(H03G), B03H(H03H), B03I(H03I), B03J(H03J),
 B03K(H03K), B03L(H03L), B03M(H03M), B03N(H03N), B03O(H03O), B03P(H03P),
 B03Q(H03Q), B03R(H03R), B03S(H03S), B03T(H03T), B03V(H03V), B03W(H03W),
 B03X(H03X), B03Y(H03Y), B03Z(H03Z), B040(H040)
;
_shelx_res_checksum              44172
_olex2_submission_special_instructions 'No special instructions were received'