#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:51:30 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188172 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/07/7040707.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_7040707
loop_
_publ_author_name
'Wang, Xiaoqing'
'Liu, Qingsong'
'Qi, Fen'
'Li, Lin'
'Yu, Hai-Dong'
'Liu, Zhipeng'
'Huang, Wei'
_publ_section_title
;
 Benzothiazole-pyrimidine-based BODIPY analogues: promising luminophores
 with fluorescence sensing and imaging ability and asymmetrization-induced
 solid-state emission.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17274
_journal_page_last               17280
_journal_paper_doi               10.1039/c6dt03469a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C13 H6 B Cl F2 N4 O0 S'
_chemical_formula_weight         334.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1lbv1t
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-23 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.02(2)
_cell_angle_beta                 94.76(2)
_cell_angle_gamma                100.91(3)
_cell_formula_units_Z            2
_cell_length_a                   7.645(3)
_cell_length_b                   8.842(3)
_cell_length_c                   10.324(2)
_cell_measurement_reflns_used    361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.9590
_cell_measurement_theta_min      7.8000
_cell_volume                     658.7(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.1576
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3480
_diffrn_reflns_theta_full        66.14
_diffrn_reflns_theta_max         66.14
_diffrn_reflns_theta_min         5.28
_exptl_absorpt_coefficient_mu    4.285
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1778
_refine_ls_R_factor_gt           0.0878
_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)+(0.0881P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2512
_reflns_number_gt                935
_reflns_number_total             2294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03469a2.cif
_cod_data_source_block           141126c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040707--7040713.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7040707
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
Cl1 Cl 0.5437(2) 0.5963(2) 0.17946(14) 0.0709(5) Uani 1 1 d .
S1 S 0.6295(2) 0.8672(2) 0.87724(14) 0.0673(5) Uani 1 1 d .
N2 N 0.4748(6) 0.7341(5) 0.4207(4) 0.0453(13) Uani 1 1 d .
F1 F 0.6494(5) 0.5333(4) 0.4331(3) 0.0599(10) Uani 1 1 d .
F2 F 0.7988(5) 0.7811(4) 0.4371(3) 0.0626(10) Uani 1 1 d .
N1 N 0.6746(6) 0.7428(5) 0.6339(4) 0.0488(13) Uani 1 1 d .
C8 C 0.4220(7) 0.8647(6) 0.6472(5) 0.0468(16) Uani 1 1 d .
C12 C 0.2150(8) 0.8479(7) 0.4453(6) 0.0563(18) Uani 1 1 d .
H12 H 0.1417 0.9006 0.4991 0.068 Uiso 1 1 calc R
C7 C 0.5704(8) 0.8217(6) 0.7056(5) 0.0454(15) Uani 1 1 d .
N3 N 0.2315(8) 1.0229(6) 0.7969(5) 0.0750(18) Uani 1 1 d .
C9 C 0.3118(9) 0.9490(6) 0.7293(6) 0.0530(18) Uani 1 1 d .
C2 C 1.0670(8) 0.6048(7) 0.7673(5) 0.0681(19) Uani 1 1 d D
H2 H 1.1543 0.5481 0.7403 0.082 Uiso 1 1 calc R
N5 N 0.2775(7) 0.7277(6) 0.2280(5) 0.0666(17) Uani 1 1 d .
B1 B 0.6546(9) 0.6911(8) 0.4760(6) 0.0440(18) Uani 1 1 d .
C4 C 0.9305(7) 0.7491(7) 0.9461(5) 0.077(2) Uani 1 1 d D
H4 H 0.9277 0.7904 1.0375 0.092 Uiso 1 1 calc R
C10 C 0.3700(8) 0.8148(7) 0.5041(5) 0.0478(16) Uani 1 1 d .
C3 C 1.0595(8) 0.6660(7) 0.9036(5) 0.068(2) Uani 1 1 d D
H3 H 1.1432 0.6506 0.9672 0.081 Uiso 1 1 calc R
C11 C 0.1725(9) 0.8027(8) 0.3095(6) 0.068(2) Uani 1 1 d .
H11 H 0.0683 0.8236 0.2712 0.082 Uiso 1 1 calc R
C6 C 0.8137(7) 0.7090(6) 0.7146(5) 0.0516(17) Uani 1 1 d D
C1 C 0.9441(7) 0.6283(7) 0.6714(5) 0.0616(19) Uani 1 1 d D
H1 H 0.9497 0.5902 0.5800 0.074 Uiso 1 1 calc R
C13 C 0.4202(9) 0.6988(7) 0.2840(6) 0.0580(19) Uani 1 1 d .
C5 C 0.8040(8) 0.7706(7) 0.8508(5) 0.0592(19) Uani 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C7 S1 C5 89.1(3)
C13 N2 C10 116.3(5)
C13 N2 B1 120.5(5)
C10 N2 B1 123.1(4)
C7 N1 C6 112.8(4)
C7 N1 B1 125.3(5)
C6 N1 B1 121.8(4)
C7 C8 C9 120.7(5)
C7 C8 C10 120.5(5)
C9 C8 C10 118.6(5)
C11 C12 C10 119.5(6)
C11 C12 H12 120.2
C10 C12 H12 120.2
N1 C7 C8 122.8(5)
N1 C7 S1 114.9(4)
C8 C7 S1 122.4(4)
N3 C9 C8 176.4(7)
C1 C2 C3 120.0(6)
C1 C2 H2 120.0
C3 C2 H2 120.0
C13 N5 C11 117.7(5)
F1 B1 F2 111.8(5)
F1 B1 N1 109.6(5)
F2 B1 N1 107.6(5)
F1 B1 N2 111.5(5)
F2 B1 N2 108.6(5)
N1 B1 N2 107.6(4)
C3 C4 C5 119.4(5)
C3 C4 H4 120.3
C5 C4 H4 120.3
N2 C10 C12 118.6(5)
N2 C10 C8 120.3(5)
C12 C10 C8 121.1(5)
C4 C3 C2 121.1(5)
C4 C3 H3 119.4
C2 C3 H3 119.4
C12 C11 N5 121.8(6)
C12 C11 H11 119.1
N5 C11 H11 119.1
C1 C6 C5 122.1(5)
C1 C6 N1 127.4(4)
C5 C6 N1 110.4(5)
C6 C1 C2 118.5(5)
C6 C1 H1 120.7
C2 C1 H1 120.7
N5 C13 N2 125.9(6)
N5 C13 Cl1 116.6(5)
N2 C13 Cl1 117.4(5)
C6 C5 C4 118.7(5)
C6 C5 S1 112.8(4)
C4 C5 S1 128.5(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C13 1.702(6)
S1 C7 1.720(5)
S1 C5 1.722(6)
N2 C13 1.379(7)
N2 C10 1.387(7)
N2 B1 1.592(8)
F1 B1 1.350(7)
F2 B1 1.381(7)
N1 C7 1.315(7)
N1 C6 1.417(7)
N1 B1 1.569(7)
C8 C7 1.399(8)
C8 C9 1.425(8)
C8 C10 1.434(7)
C12 C11 1.355(8)
C12 C10 1.398(8)
C12 H12 0.9300
N3 C9 1.137(8)
C2 C1 1.387(6)
C2 C3 1.390(6)
C2 H2 0.9300
N5 C13 1.289(8)
N5 C11 1.355(8)
C4 C3 1.377(6)
C4 C5 1.393(6)
C4 H4 0.9300
C3 H3 0.9300
C11 H11 0.9300
C6 C1 1.375(6)
C6 C5 1.393(6)
C1 H1 0.9300
