#------------------------------------------------------------------------------
#$Date: 2018-11-16 04:51:54 +0200 (Fri, 16 Nov 2018) $
#$Revision: 212000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/18/7231832.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7231832
loop_
_publ_author_name
'Sóvári, Dénes'
'Kormos, Attila'
'Demeter, Orsolya'
'Dancsó, András'
'Keserű, György Miklós'
'Milen, Mátyás'
'Ábrányi-Balogh, Péter'
_publ_section_title
;
 Synthesis and fluorescent properties of boroisoquinolines, a new family
 of fluorophores
;
_journal_issue                   67
_journal_name_full               'RSC Advances'
_journal_page_first              38598
_journal_paper_doi               10.1039/C8RA08241C
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C17 H16 B F2 N O3 S '
_chemical_formula_sum            'C17 H16 B F2 N O3 S'
_chemical_formula_weight         363.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2018-07-09 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.697(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.1184(6)
_cell_length_b                   8.1766(4)
_cell_length_c                   16.5924(9)
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      71.2
_cell_measurement_theta_min      6.5
_cell_volume                     1640.67(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18565
_diffrn_reflns_theta_full        71.64
_diffrn_reflns_theta_max         71.64
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         9.94
_refine_diff_density_min         -20.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.595
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     230
_refine_ls_number_reflns         8999
_refine_ls_R_factor_gt           0.1597
_refine_ls_shift/su_max          0.1007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                8927
_reflns_number_total             3134
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c8ra08241c2.cif
_cod_data_source_block           '_120462_1'
_cod_original_cell_volume        1640.68(14)
_cod_original_formula_sum        'C17 H16 B F2 N O3 S '
_cod_database_code               7231832
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S(1) S 0.6166(2) 0.8890(2) 0.55589(12) 0.1653(12) Uani 1.00 1 d .
F(3) F 0.6162(2) 0.3025(4) 0.38034(17) 0.0900(14) Uani 1.00 1 d .
F(4) F 0.6443(2) 0.4273(3) 0.26232(19) 0.0835(13) Uani 1.00 1 d .
O(5) O 0.0584(3) 0.6984(4) 0.4777(2) 0.0789(17) Uani 1.00 1 d .
O(6) O 0.6492(3) 0.5815(5) 0.3796(2) 0.0720(18) Uani 1.00 1 d .
O(7) O -0.0405(4) 0.6427(4) 0.3386(2) 0.0794(19) Uani 1.00 1 d .
N(1) N 0.4729(5) 0.4746(7) 0.3238(3) 0.062(2) Uani 1.00 1 d .
C(1) C 0.7922(2) 0.7797(3) 0.47815(16) . Uani 1.00 1 d .
C(9) C 0.4234(6) 0.5669(9) 0.3787(6) 0.072(3) Uani 1.00 1 d .
C(10) C 0.6721(5) 0.7701(6) 0.4858(3) 0.0523 Uiso 1.00 1 d .
C(11) C 0.3068(7) 0.5702(6) 0.3656(3) 0.056(2) Uani 1.00 1 d .
C(12) C 0.3136(5) 0.4630(6) 0.2255(3) 0.071(2) Uani 1.00 1 d .
C(13) C 0.1271(5) 0.5612(6) 0.2817(4) 0.061(2) Uani 1.00 1 d .
C(14) C 0.2427(7) 0.5367(6) 0.2941(4) 0.057(2) Uani 1.00 1 d .
C(15) C 0.4144(5) 0.3771(7) 0.2582(3) 0.071(2) Uani 1.00 1 d .
C(16) C 0.4855(6) 0.6569(7) 0.4351(3) 0.063(2) Uani 1.00 1 d .
C(17) C 0.0691(7) 0.6159(7) 0.3396(4) 0.069(3) Uani 1.00 1 d .
C(18) C 0.2404(6) 0.6237(5) 0.4264(3) 0.056(2) Uani 1.00 1 d .
C(19) C 0.8129(4) 0.8768(7) 0.5345(3) 0.0711 Uiso 1.00 1 d .
C(20) C 0.1211(6) 0.6461(7) 0.4142(5) 0.056(2) Uani 1.00 1 d .
C(21) C 0.5904(6) 0.6649(7) 0.4335(4) 0.065(2) Uani 1.00 1 d .
C(22) C -0.0979(4) 0.5999(6) 0.2645(3) 0.095(3) Uani 1.00 1 d .
C(23) C 0.1041(4) 0.7092(6) 0.5594(3) 0.110(3) Uani 1.00 1 d .
C(24) C 0.7521(6) 0.9618(5) 0.5848(2) 0.107(2) Uani 1.00 1 d .
B(1) B 0.5952(9) 0.4473(11) 0.3331(5) 0.064(4) Uani 1.00 1 d .
H(1) H 0.8385 0.7254 0.4426 . Uiso 1.00 1 c R
H(2) H 0.0907 0.5305 0.2316 0.073 Uiso 1.00 1 c R
H(3) H 0.4478 0.7155 0.4744 0.075 Uiso 1.00 1 c R
H(4) H 0.2773 0.6468 0.4774 0.066 Uiso 1.00 1 c R
H(5) H 0.8863 0.9141 0.5465 0.086 Uiso 1.00 1 c R
H(6) H 0.7613 1.0343 0.6295 0.122 Uiso 1.00 1 c R
H(7) H 0.2688 0.3949 0.1905 0.087 Uiso 1.00 1 c R
H(8) H 0.3400 0.5527 0.1959 0.086 Uiso 1.00 1 c R
H(9) H 0.4619 0.3496 0.2169 0.084 Uiso 1.00 1 c R
H(10) H 0.3878 0.2798 0.2815 0.084 Uiso 1.00 1 c R
H(11) H -0.1013 0.6909 0.2289 0.113 Uiso 1.00 1 c R
H(12) H -0.1708 0.5659 0.2744 0.113 Uiso 1.00 1 c R
H(13) H -0.0599 0.5125 0.2407 0.113 Uiso 1.00 1 c R
H(14) H 0.0958 0.6060 0.5846 0.133 Uiso 1.00 1 c R
H(15) H 0.0692 0.7912 0.5893 0.133 Uiso 1.00 1 c R
H(16) H 0.1805 0.7340 0.5577 0.133 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.009 0.004
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.073 0.053
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
