#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:42:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180092 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/38/7053883.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_7053883
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 H15 B F2 N4 O2 S'
_chemical_formula_weight         388.20
_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_creation_method           SHELXL-97
_cell_angle_alpha                62.48(3)
_cell_angle_beta                 87.54(2)
_cell_angle_gamma                86.180(19)
_cell_formula_units_Z            2
_cell_length_a                   6.9557(15)
_cell_length_b                   11.770(3)
_cell_length_c                   12.267(3)
_cell_measurement_reflns_used    1167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4637
_cell_measurement_theta_min      3.2643
_cell_volume                     888.6(4)
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5261
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.9162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     762
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0505
_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)+(0.0614P)²+0.0953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                2121
_reflns_number_total             3133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01361h.txt
_cod_data_source_block           exp_1836
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053883
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
S1 S 0.16167(11) 0.84585(8) 0.48735(7) 0.0720(3) Uani 1 1 d U
B1 B 0.2465(4) 0.8363(3) 0.8880(3) 0.0524(7) Uani 1 1 d U
F1 F 0.4147(2) 0.79054(15) 0.85523(13) 0.0724(5) Uani 1 1 d U
F2 F 0.0917(2) 0.81434(15) 0.83583(14) 0.0742(5) Uani 1 1 d U
N1 N 0.2222(3) 0.76823(19) 1.03088(17) 0.0482(5) Uani 1 1 d U
N2 N 0.1990(3) 0.7471(2) 1.21868(18) 0.0540(5) Uani 1 1 d U
H2A H 0.1937 0.7661 1.2786 0.065 Uiso 1 1 calc R
N3 N 0.2399(3) 0.9576(2) 1.05965(18) 0.0499(5) Uani 1 1 d U
N4 N 0.2556(3) 0.97882(19) 0.85600(17) 0.0483(5) Uani 1 1 d U
O1 O 0.2787(3) 1.06928(19) 0.64365(16) 0.0706(6) Uani 1 1 d U
O2 O 0.1857(4) 0.7573(2) 0.43094(18) 0.0965(8) Uani 1 1 d U
C1 C 0.2013(3) 0.6385(3) 1.1105(2) 0.0530(6) Uani 1 1 d U
C2 C 0.1963(4) 0.5336(3) 1.0893(3) 0.0733(8) Uani 1 1 d U
H2 H 0.2061 0.5417 1.0102 0.088 Uiso 1 1 calc R
C3 C 0.1760(5) 0.4160(3) 1.1908(4) 0.0876(10) Uani 1 1 d U
H3 H 0.1723 0.3430 1.1799 0.105 Uiso 1 1 calc R
C4 C 0.1611(5) 0.4042(3) 1.3079(3) 0.0856(10) Uani 1 1 d U
H4 H 0.1488 0.3231 1.3739 0.103 Uiso 1 1 calc R
C5 C 0.1638(4) 0.5078(3) 1.3309(3) 0.0704(8) Uani 1 1 d U
H5 H 0.1515 0.4993 1.4101 0.084 Uiso 1 1 calc R
C6 C 0.1861(3) 0.6262(3) 1.2288(2) 0.0542(6) Uani 1 1 d U
C7 C 0.2213(3) 0.8296(2) 1.1001(2) 0.0464(6) Uani 1 1 d U
C8 C 0.2557(3) 1.0245(2) 0.9415(2) 0.0488(6) Uani 1 1 d U
C9 C 0.2788(3) 1.1644(2) 0.8745(2) 0.0508(6) Uani 1 1 d U
C10 C 0.2894(4) 1.2548(3) 0.9161(3) 0.0645(7) Uani 1 1 d U
H10 H 0.2801 1.2327 0.9993 0.077 Uiso 1 1 calc R
C11 C 0.3146(4) 1.3803(3) 0.8271(3) 0.0758(9) Uani 1 1 d U
H11 H 0.3217 1.4438 0.8516 0.091 Uiso 1 1 calc R
C12 C 0.3292(4) 1.4132(3) 0.7043(3) 0.0778(9) Uani 1 1 d U
H12 H 0.3453 1.4984 0.6476 0.093 Uiso 1 1 calc R
C13 C 0.3207(4) 1.3224(3) 0.6631(3) 0.0678(8) Uani 1 1 d U
H13 H 0.3324 1.3443 0.5800 0.081 Uiso 1 1 calc R
C14 C 0.2938(3) 1.1976(2) 0.7511(2) 0.0535(6) Uani 1 1 d U
C15 C 0.2761(3) 1.0808(3) 0.7369(2) 0.0541(6) Uani 1 1 d U
C16 C 0.3603(5) 0.8080(3) 0.5843(3) 0.0886(10) Uani 1 1 d U
H16A H 0.3496 0.7236 0.6517 0.133 Uiso 1 1 calc R
H16B H 0.3627 0.8693 0.6153 0.133 Uiso 1 1 calc R
H16C H 0.4771 0.8105 0.5387 0.133 Uiso 1 1 calc R
C17 C 0.2267(5) 0.9986(3) 0.3742(3) 0.0875(10) Uani 1 1 d U
H17A H 0.3561 0.9926 0.3461 0.131 Uiso 1 1 calc R
H17B H 0.2191 1.0572 0.4087 0.131 Uiso 1 1 calc R
H17C H 0.1403 1.0289 0.3063 0.131 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'
O O 0.0106 0.0060 '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
O2 S1 C16 105.29(16)
O2 S1 C17 107.22(15)
C16 S1 C17 98.52(16)
F2 B1 F1 110.1(2)
F2 B1 N4 112.3(2)
F1 B1 N4 111.5(2)
F2 B1 N1 109.6(2)
F1 B1 N1 109.7(2)
N4 B1 N1 103.3(2)
C7 N1 C1 107.3(2)
C7 N1 B1 123.8(2)
C1 N1 B1 129.0(2)
C7 N2 C6 108.3(2)
C8 N3 C7 114.7(2)
C8 N4 C15 109.7(2)
C8 N4 B1 124.6(2)
C15 N4 B1 125.5(2)
C2 C1 C6 121.4(3)
C2 C1 N1 131.7(2)
C6 C1 N1 106.9(2)
C1 C2 C3 117.0(3)
C4 C3 C2 121.4(3)
C5 C4 C3 122.5(3)
C4 C5 C6 116.0(3)
N2 C6 C1 107.0(2)
N2 C6 C5 131.3(3)
C1 C6 C5 121.7(3)
N2 C7 N1 110.4(2)
N2 C7 N3 122.7(2)
N1 C7 N3 126.9(2)
N3 C8 N4 126.5(2)
N3 C8 C9 125.4(2)
N4 C8 C9 108.0(2)
C14 C9 C10 121.4(3)
C14 C9 C8 107.2(2)
C10 C9 C8 131.3(3)
C9 C10 C11 116.6(3)
C12 C11 C10 121.9(3)
C11 C12 C13 121.4(3)
C12 C13 C14 116.9(3)
C9 C14 C13 121.8(3)
C9 C14 C15 108.3(2)
C13 C14 C15 129.9(3)
O1 C15 N4 124.3(2)
O1 C15 C14 129.0(3)
N4 C15 C14 106.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O2 1.492(2)
S1 C16 1.758(3)
S1 C17 1.764(3)
B1 F2 1.373(3)
B1 F1 1.377(3)
B1 N4 1.541(4)
B1 N1 1.561(3)
N1 C7 1.345(3)
N1 C1 1.395(3)
N2 C7 1.333(3)
N2 C6 1.379(3)
N3 C8 1.295(3)
N3 C7 1.364(3)
N4 C8 1.382(3)
N4 C15 1.407(3)
O1 C15 1.212(3)
C1 C2 1.377(4)
C1 C6 1.390(4)
C2 C3 1.380(4)
C3 C4 1.379(5)
C4 C5 1.374(4)
C5 C6 1.391(4)
C8 C9 1.479(4)
C9 C14 1.378(4)
C9 C10 1.382(4)
C10 C11 1.390(4)
C11 C12 1.372(4)
C12 C13 1.383(4)
C13 C14 1.383(4)
C14 C15 1.477(4)
