#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:42:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180092 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/38/7053885.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_7053885
loop_
_publ_author_name
'Wang, Xiaoqing'
'Liu, Hou-ting'
'Cui, Jichun'
'Wu, Yanping'
'Lu, Hua'
'Lu, Jing'
'Liu, Zhipeng'
'He, Weijiang'
_publ_section_title
;
 Synthesis and fluorescence properties of isoindoline--benzazole-based
 boron difluoride complexes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1277
_journal_paper_doi               10.1039/c3nj01361h
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C17 H8 B F2 N3 O S'
_chemical_formula_weight         351.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6330(14)
_cell_length_b                   9.7606(11)
_cell_length_c                   21.294(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2833.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15867
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9921
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0625
_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)+(0.0927P)²+0.6489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                1657
_reflns_number_total             2495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01361h.txt
_cod_data_source_block           exp_974
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7053885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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
S1 S 0.10931(7) 0.28708(10) 0.45407(5) 0.0249(3) Uani 1 1 d .
B1 B 0.3901(3) 0.1809(5) 0.4043(2) 0.0233(10) Uani 1 1 d .
F1 F 0.44579(15) 0.1211(2) 0.45189(11) 0.0284(6) Uani 1 1 d .
F2 F 0.44225(17) 0.2864(2) 0.37765(11) 0.0292(6) Uani 1 1 d .
N1 N 0.2924(2) 0.2400(3) 0.43310(16) 0.0225(8) Uani 1 1 d .
N2 N 0.3578(2) 0.0731(3) 0.35543(16) 0.0227(8) Uani 1 1 d .
N3 N 0.0051(3) 0.0818(4) 0.33051(18) 0.0295(9) Uani 1 1 d .
O1 O 0.5130(2) -0.0034(3) 0.32623(14) 0.0285(7) Uani 1 1 d .
C1 C 0.2906(3) 0.3383(4) 0.48190(19) 0.0232(9) Uani 1 1 d .
C2 C 0.3711(3) 0.3995(4) 0.5101(2) 0.0278(10) Uani 1 1 d .
H2 H 0.4347 0.3770 0.4981 0.033 Uiso 1 1 calc R
C3 C 0.3534(3) 0.4948(4) 0.5564(2) 0.0302(10) Uani 1 1 d .
H3 H 0.4061 0.5376 0.5760 0.036 Uiso 1 1 calc R
C4 C 0.2576(3) 0.5287(4) 0.5748(2) 0.0301(10) Uani 1 1 d .
H4 H 0.2479 0.5928 0.6065 0.036 Uiso 1 1 calc R
C5 C 0.1782(3) 0.4689(4) 0.5467(2) 0.0286(10) Uani 1 1 d .
H5 H 0.1147 0.4909 0.5591 0.034 Uiso 1 1 calc R
C6 C 0.1953(3) 0.3741(4) 0.49913(19) 0.0244(9) Uani 1 1 d .
C7 C 0.2027(3) 0.2068(4) 0.4148(2) 0.0247(10) Uani 1 1 d .
C8 C 0.1854(3) 0.1081(4) 0.36524(19) 0.0222(9) Uani 1 1 d .
C9 C 0.2640(3) 0.0438(4) 0.33830(19) 0.0218(9) Uani 1 1 d .
C10 C 0.2656(3) -0.0640(4) 0.28910(18) 0.0218(9) Uani 1 1 d .
C11 C 0.3635(3) -0.0950(4) 0.2784(2) 0.0263(10) Uani 1 1 d .
C12 C 0.4257(3) -0.0081(4) 0.32041(19) 0.0232(9) Uani 1 1 d .
C13 C 0.3913(3) -0.1943(4) 0.2351(2) 0.0272(10) Uani 1 1 d .
H13 H 0.4569 -0.2130 0.2268 0.033 Uiso 1 1 calc R
C16 C 0.1914(3) -0.1318(4) 0.25855(19) 0.0231(9) Uani 1 1 d .
H16 H 0.1258 -0.1106 0.2658 0.028 Uiso 1 1 calc R
C14 C 0.3165(3) -0.2637(4) 0.2048(2) 0.0269(10) Uani 1 1 d .
H14 H 0.3324 -0.3322 0.1762 0.032 Uiso 1 1 calc R
C15 C 0.2186(3) -0.2344(4) 0.2159(2) 0.0266(10) Uani 1 1 d .
H15 H 0.1703 -0.2834 0.1948 0.032 Uiso 1 1 calc R
C17 C 0.0858(3) 0.0885(4) 0.34556(19) 0.0241(9) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C7 S1 C6 89.5(2)
F2 B1 F1 109.4(3)
F2 B1 N2 112.3(4)
F1 B1 N2 111.1(3)
F2 B1 N1 108.9(3)
F1 B1 N1 109.3(3)
N2 B1 N1 105.7(3)
C7 N1 C1 111.5(3)
C7 N1 B1 125.3(3)
C1 N1 B1 123.3(3)
C9 N2 C12 110.6(3)
C9 N2 B1 126.3(3)
C12 N2 B1 123.1(3)
C2 C1 C6 121.0(4)
C2 C1 N1 126.6(4)
C6 C1 N1 112.3(3)
C3 C2 C1 117.5(4)
C3 C2 H2 121.2
C1 C2 H2 121.2
C2 C3 C4 121.4(4)
C2 C3 H3 119.3
C4 C3 H3 119.3
C5 C4 C3 121.0(4)
C5 C4 H4 119.5
C3 C4 H4 119.5
C4 C5 C6 118.0(4)
C4 C5 H5 121.0
C6 C5 H5 121.0
C5 C6 C1 121.0(4)
C5 C6 S1 127.9(3)
C1 C6 S1 111.1(3)
N1 C7 C8 121.8(4)
N1 C7 S1 115.6(3)
C8 C7 S1 122.7(3)
C9 C8 C17 123.9(4)
C9 C8 C7 119.0(4)
C17 C8 C7 117.1(4)
N2 C9 C8 121.8(4)
N2 C9 C10 108.9(3)
C8 C9 C10 129.3(4)
C16 C10 C11 121.7(4)
C16 C10 C9 131.7(4)
C11 C10 C9 106.6(3)
C10 C11 C13 121.6(4)
C10 C11 C12 108.9(4)
C13 C11 C12 129.6(4)
O1 C12 N2 124.6(4)
O1 C12 C11 130.4(4)
N2 C12 C11 105.0(3)
C14 C13 C11 116.7(4)
C14 C13 H13 121.6
C11 C13 H13 121.6
C10 C16 C15 117.1(4)
C10 C16 H16 121.4
C15 C16 H16 121.4
C13 C14 C15 121.9(4)
C13 C14 H14 119.0
C15 C14 H14 119.0
C14 C15 C16 120.9(4)
C14 C15 H15 119.5
C16 C15 H15 119.5
N3 C17 C8 175.5(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C7 1.712(4)
S1 C6 1.737(4)
B1 F2 1.374(5)
B1 F1 1.394(5)
B1 N2 1.544(6)
B1 N1 1.576(6)
N1 C7 1.324(5)
N1 C1 1.415(5)
N2 C9 1.361(5)
N2 C12 1.428(5)
N3 C17 1.148(5)
O1 C12 1.197(4)
C1 C2 1.386(5)
C1 C6 1.394(6)
C2 C3 1.378(6)
C2 H2 0.9300
C3 C4 1.402(6)
C3 H3 0.9300
C4 C5 1.367(6)
C4 H4 0.9300
C5 C6 1.392(6)
C5 H5 0.9300
C7 C8 1.449(6)
C8 C9 1.368(5)
C8 C17 1.434(6)
C9 C10 1.485(6)
C10 C16 1.374(5)
C10 C11 1.386(6)
C11 C13 1.391(6)
C11 C12 1.496(6)
C13 C14 1.383(6)
C13 H13 0.9300
C16 C15 1.401(6)
C16 H16 0.9300
C14 C15 1.385(6)
C14 H14 0.9300
C15 H15 0.9300
