#------------------------------------------------------------------------------
#$Date: 2019-09-25 11:01:31 +0300 (Wed, 25 Sep 2019) $
#$Revision: 218812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234128.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_7234128
loop_
_publ_author_name
'Qingsong Liu'
'Xiaoqing Wang'
'Hui Yan'
'Yanping Wu'
'Zhenyu Li'
'Shuwen Gong'
'Peng Liu'
'Zhipeng Liu'
_publ_section_title
;
 Benzothiazole-enamide-based BF2 complexes: luminophores exhibiting
 aggregation-induced emission, tunable emission and highly efficient
 solid-state emission
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2953
_journal_page_last               2959
_journal_paper_doi               10.1039/C4TC02876G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C21 H15 B F2 N2 S'
_chemical_formula_weight         376.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                109.989(10)
_cell_angle_beta                 96.898(9)
_cell_angle_gamma                99.154(9)
_cell_formula_units_Z            2
_cell_length_a                   9.1766(9)
_cell_length_b                   9.2490(10)
_cell_length_c                   11.8304(13)
_cell_measurement_reflns_used    1416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0830
_cell_measurement_theta_min      3.2080
_cell_volume                     914.97(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5832
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2200
_reflns_number_total             3210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_cell_volume        914.97(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54940(7) 0.31372(7) 1.07304(6) 0.0566(2) Uani 1 1 d . . .
B1 B 0.1108(3) 0.2251(3) 0.9127(3) 0.0480(7) Uani 1 1 d . . .
F1 F 0.09264(16) 0.31602(15) 0.84128(13) 0.0697(5) Uani 1 1 d . . .
F2 F 0.00100(15) 0.23792(17) 0.98416(13) 0.0707(4) Uani 1 1 d . . .
N1 N 0.2686(2) 0.2894(2) 0.99548(17) 0.0437(5) Uani 1 1 d . . .
N2 N 0.09919(19) 0.0533(2) 0.83115(16) 0.0436(5) Uani 1 1 d . . .
C1 C 0.4674(3) 0.4712(3) 1.1416(2) 0.0514(6) Uani 1 1 d . . .
C2 C 0.5354(3) 0.6142(3) 1.2340(2) 0.0601(7) Uani 1 1 d . . .
H2 H 0.6365 0.6359 1.2690 0.072 Uiso 1 1 calc R . .
C3 C 0.4476(3) 0.7234(3) 1.2721(2) 0.0690(8) Uani 1 1 d . . .
H3 H 0.4904 0.8209 1.3333 0.083 Uiso 1 1 calc R . .
C4 C 0.2962(3) 0.6898(3) 1.2204(2) 0.0664(8) Uani 1 1 d . . .
H4 H 0.2395 0.7651 1.2486 0.080 Uiso 1 1 calc R . .
C5 C 0.2281(3) 0.5484(3) 1.1288(2) 0.0566(7) Uani 1 1 d . . .
H5 H 0.1268 0.5271 1.0944 0.068 Uiso 1 1 calc R . .
C6 C 0.3159(3) 0.4378(3) 1.0891(2) 0.0468(6) Uani 1 1 d . . .
C7 C 0.3799(2) 0.2098(3) 0.9766(2) 0.0468(6) Uani 1 1 d . . .
C8 C 0.3572(2) 0.0588(3) 0.8892(2) 0.0508(6) Uani 1 1 d . . .
H8 H 0.4375 0.0088 0.8781 0.061 Uiso 1 1 calc R . .
C9 C 0.2164(3) -0.0181(3) 0.8185(2) 0.0452(6) Uani 1 1 d . . .
C10 C 0.1967(2) -0.1815(3) 0.7310(2) 0.0453(6) Uani 1 1 d . . .
C11 C 0.2680(3) -0.2124(3) 0.6317(3) 0.0675(8) Uani 1 1 d . . .
H11 H 0.3249 -0.1293 0.6181 0.081 Uiso 1 1 calc R . .
C12 C 0.2561(3) -0.3648(4) 0.5523(3) 0.0814(9) Uani 1 1 d . . .
H12 H 0.3031 -0.3837 0.4849 0.098 Uiso 1 1 calc R . .
C13 C 0.1756(3) -0.4881(3) 0.5725(3) 0.0759(9) Uani 1 1 d . . .
H13 H 0.1678 -0.5908 0.5191 0.091 Uiso 1 1 calc R . .
C14 C 0.1062(3) -0.4597(3) 0.6718(3) 0.0699(8) Uani 1 1 d . . .
H14 H 0.0523 -0.5437 0.6862 0.084 Uiso 1 1 calc R . .
C15 C 0.1156(3) -0.3085(3) 0.7503(2) 0.0600(7) Uani 1 1 d . . .
H15 H 0.0672 -0.2907 0.8170 0.072 Uiso 1 1 calc R . .
C16 C -0.0459(2) -0.0241(2) 0.7518(2) 0.0431(5) Uani 1 1 d . . .
C17 C -0.0721(3) -0.0197(3) 0.6375(2) 0.0571(7) Uani 1 1 d . . .
H17 H 0.0043 0.0291 0.6094 0.069 Uiso 1 1 calc R . .
C18 C -0.2123(3) -0.0878(3) 0.5628(2) 0.0675(8) Uani 1 1 d . . .
H18 H -0.2293 -0.0854 0.4845 0.081 Uiso 1 1 calc R . .
C19 C -0.3250(3) -0.1580(3) 0.6035(3) 0.0651(7) Uani 1 1 d . . .
H19 H -0.4186 -0.2049 0.5529 0.078 Uiso 1 1 calc R . .
C20 C -0.3001(3) -0.1592(3) 0.7194(3) 0.0789(9) Uani 1 1 d . . .
H20 H -0.3773 -0.2062 0.7478 0.095 Uiso 1 1 calc R . .
C21 C -0.1603(3) -0.0909(3) 0.7947(3) 0.0699(8) Uani 1 1 d . . .
H21 H -0.1442 -0.0903 0.8739 0.084 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C7 S1 C1 90.50(11) . .
F2 B1 F1 108.2(2) . .
F2 B1 N2 110.93(19) . .
F1 B1 N2 110.4(2) . .
F2 B1 N1 110.0(2) . .
F1 B1 N1 108.65(19) . .
N2 B1 N1 108.67(18) . .
C7 N1 C6 112.72(18) . .
C7 N1 B1 122.0(2) . .
C6 N1 B1 125.04(18) . .
C9 N2 C16 120.36(19) . .
C9 N2 B1 124.41(18) . .
C16 N2 B1 114.62(16) . .
C2 C1 C6 121.5(2) . .
C2 C1 S1 127.9(2) . .
C6 C1 S1 110.55(19) . .
C3 C2 C1 117.6(2) . .
C2 C3 C4 121.0(3) . .
C5 C4 C3 121.7(3) . .
C4 C5 C6 117.7(2) . .
C1 C6 C5 120.5(2) . .
C1 C6 N1 113.1(2) . .
C5 C6 N1 126.4(2) . .
N1 C7 C8 122.4(2) . .
N1 C7 S1 113.10(18) . .
C8 C7 S1 124.53(17) . .
C9 C8 C7 120.8(2) . .
N2 C9 C8 120.6(2) . .
N2 C9 C10 120.75(19) . .
C8 C9 C10 118.6(2) . .
C11 C10 C15 118.1(2) . .
C11 C10 C9 120.2(2) . .
C15 C10 C9 121.5(2) . .
C12 C11 C10 120.8(2) . .
C13 C12 C11 120.2(3) . .
C12 C13 C14 119.7(3) . .
C13 C14 C15 120.5(3) . .
C14 C15 C10 120.6(3) . .
C17 C16 C21 119.7(2) . .
C17 C16 N2 119.8(2) . .
C21 C16 N2 120.3(2) . .
C16 C17 C18 120.2(2) . .
C19 C18 C17 120.3(3) . .
C18 C19 C20 119.6(2) . .
C19 C20 C21 120.4(3) . .
C16 C21 C20 119.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C7 1.730(2) .
S1 C1 1.742(3) .
B1 F2 1.385(3) .
B1 F1 1.395(3) .
B1 N2 1.530(3) .
B1 N1 1.548(3) .
N1 C7 1.347(3) .
N1 C6 1.398(3) .
N2 C9 1.346(3) .
N2 C16 1.450(3) .
C1 C2 1.385(3) .
C1 C6 1.392(3) .
C2 C3 1.381(4) .
C3 C4 1.389(4) .
C4 C5 1.372(3) .
C5 C6 1.393(3) .
C7 C8 1.390(3) .
C8 C9 1.384(3) .
C9 C10 1.479(3) .
C10 C11 1.380(3) .
C10 C15 1.390(3) .
C11 C12 1.379(4) .
C12 C13 1.365(4) .
C13 C14 1.370(4) .
C14 C15 1.371(3) .
C16 C17 1.360(3) .
C16 C21 1.369(3) .
C17 C18 1.386(3) .
C18 C19 1.357(3) .
C19 C20 1.366(4) .
C20 C21 1.386(4) .
