#------------------------------------------------------------------------------
#$Date: 2019-10-07 11:51:27 +0300 (Mon, 07 Oct 2019) $
#$Revision: 219125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234413.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_7234413
loop_
_publ_author_name
'Jiabao Sun'
'Pengchong Xue'
'Jingbo Sun'
'Peng Gong'
'Panpan Wang'
'Ran Lu'
_publ_section_title
;
 Strong blue emissive nanofibers constructed from benzothizole modified
 tert-butyl carbazole derivative for the detection of volatile acid vapors
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8888
_journal_page_last               8894
_journal_paper_doi               10.1039/C5TC02012C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C27 H18 N2 S'
_chemical_formula_weight         402.49
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.303(2)
_cell_length_b                   7.5885(15)
_cell_length_c                   26.330(5)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.16
_cell_measurement_theta_min      6.21
_cell_volume                     2039.8(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19196
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.175
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.2044
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1072P)²+1.5932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.2844
_reflns_number_gt                2009
_reflns_number_total             4665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-8888.cif
_cod_data_source_block           g15-2
_cod_original_cell_volume        2039.9(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7234413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.8776(3) -0.1775(4) 1.00894(8) 0.1292(14) Uani 0.671(8) 1 d P . .
N2' N 0.8776(3) -0.1775(4) 1.00894(8) 0.1292(14) Uani 0.329(8) 1 d P . .
N2 N 0.6547(3) -0.0370(3) 1.04865(11) 0.0998(16) Uani 0.671(8) 1 d P . .
S1' S 0.6547(3) -0.0370(3) 1.04865(11) 0.0998(16) Uani 0.329(8) 1 d P . .
C16 C 0.5843(5) 0.9523(5) 0.82116(15) 0.0580(11) Uani 1 1 d . . .
C13 C 0.6907(4) 0.7132(5) 0.87820(15) 0.0554(11) Uani 1 1 d . . .
N1 N 0.6925(3) 0.8697(4) 0.84875(13) 0.0573(9) Uani 1 1 d . . .
C22 C 0.7696(5) 1.0959(5) 0.80533(15) 0.0588(11) Uani 1 1 d . . .
C21 C 0.6291(5) 1.0940(5) 0.79402(15) 0.0604(11) Uani 1 1 d . . .
C10 C 0.6980(5) 0.4103(6) 0.93803(16) 0.0646(12) Uani 1 1 d . . .
C27 C 0.8051(4) 0.9577(5) 0.83952(14) 0.0560(11) Uani 1 1 d . . .
C14 C 0.7683(5) 0.5722(6) 0.86845(17) 0.0664(12) Uani 1 1 d . . .
H14 H 0.8180 0.5781 0.8415 0.080 Uiso 1 1 calc R . .
C8 C 0.7729(6) 0.1261(8) 0.9735(2) 0.0915(17) Uani 1 1 d . . .
H8 H 0.8356 0.1230 0.9512 0.110 Uiso 1 1 calc R . .
C15 C 0.7724(5) 0.4231(6) 0.89835(17) 0.0715(13) Uani 1 1 d . . .
H15 H 0.8260 0.3296 0.8917 0.086 Uiso 1 1 calc R . .
C1 C 0.7084(6) -0.2175(6) 1.0703(2) 0.0764(15) Uani 1 1 d . . .
C26 C 0.9327(5) 0.9296(6) 0.86032(17) 0.0662(12) Uani 1 1 d . . .
H26 H 0.9546 0.8404 0.8842 0.079 Uiso 1 1 calc R . .
C9 C 0.6969(6) 0.2557(7) 0.9723(2) 0.0855(16) Uani 1 1 d . . .
H9 H 0.6346 0.2545 0.9948 0.103 Uiso 1 1 calc R . .
C17 C 0.4522(5) 0.9109(7) 0.81702(19) 0.0727(13) Uani 1 1 d . . .
H17 H 0.4225 0.8172 0.8351 0.087 Uiso 1 1 calc R . .
C23 C 0.8676(7) 1.2029(7) 0.79055(19) 0.0809(16) Uani 1 1 d . . .
H23 H 0.8465 1.2948 0.7675 0.097 Uiso 1 1 calc R . .
C6 C 0.8143(6) -0.2910(7) 1.0517(2) 0.0813(15) Uani 1 1 d . . .
C24 C 0.9943(7) 1.1721(8) 0.8101(2) 0.0904(18) Uani 1 1 d . . .
H24 H 1.0602 1.2425 0.8000 0.108 Uiso 1 1 calc R . .
C20 C 0.5394(7) 1.1963(7) 0.76287(19) 0.0831(16) Uani 1 1 d . . .
H20 H 0.5673 1.2915 0.7449 0.100 Uiso 1 1 calc R . .
C12 C 0.6152(5) 0.7021(6) 0.91739(16) 0.0656(12) Uani 1 1 d . . .
H12 H 0.5619 0.7958 0.9242 0.079 Uiso 1 1 calc R . .
C7 C 0.7651(7) -0.0249(7) 1.0104(2) 0.0936(19) Uani 1 1 d . . .
C19 C 0.4095(7) 1.1549(8) 0.7591(2) 0.0944(18) Uani 1 1 d . . .
H19 H 0.3488 1.2235 0.7385 0.113 Uiso 1 1 calc R . .
C11 C 0.6194(5) 0.5516(7) 0.94626(18) 0.0738(13) Uani 1 1 d . . .
H11 H 0.5673 0.5445 0.9724 0.089 Uiso 1 1 calc R . .
C4 C 0.7976(11) -0.5289(9) 1.1093(4) 0.131(3) Uani 1 1 d . . .
H4 H 0.8253 -0.6378 1.1230 0.157 Uiso 1 1 calc R . .
C18 C 0.3666(6) 1.0146(8) 0.7849(2) 0.0884(17) Uani 1 1 d . . .
H18 H 0.2776 0.9884 0.7808 0.106 Uiso 1 1 calc R . .
C25 C 1.0267(6) 1.0363(8) 0.8450(2) 0.0835(16) Uani 1 1 d . . .
H25 H 1.1140 1.0180 0.8582 0.100 Uiso 1 1 calc R . .
C3 C 0.6974(12) -0.4498(13) 1.1267(3) 0.134(3) Uani 1 1 d . . .
H3 H 0.6592 -0.5032 1.1528 0.160 Uiso 1 1 calc R . .
C5 C 0.8625(7) -0.4559(10) 1.0717(3) 0.112(2) Uani 1 1 d . . .
H5 H 0.9335 -0.5114 1.0602 0.135 Uiso 1 1 calc R . .
C2 C 0.6502(7) -0.2970(11) 1.1080(3) 0.105(2) Uani 1 1 d . . .
H2 H 0.5789 -0.2449 1.1203 0.126 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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 S1 C7 90.4(4) . .
C1 N2 C7 91.9(4) . .
C17 C16 N1 130.2(4) . .
C17 C16 C21 121.4(4) . .
N1 C16 C21 108.3(4) . .
C12 C13 C14 119.5(4) . .
C12 C13 N1 120.7(4) . .
C14 C13 N1 119.8(4) . .
C27 N1 C16 108.7(3) . .
C27 N1 C13 124.8(4) . .
C16 N1 C13 126.3(4) . .
C23 C22 C27 118.8(5) . .
C23 C22 C21 134.1(5) . .
C27 C22 C21 107.1(4) . .
C20 C21 C16 119.4(5) . .
C20 C21 C22 133.5(5) . .
C16 C21 C22 107.1(4) . .
C11 C10 C15 117.5(4) . .
C11 C10 C9 117.9(5) . .
C15 C10 C9 124.6(5) . .
C26 C27 N1 129.4(4) . .
C26 C27 C22 121.8(4) . .
N1 C27 C22 108.7(4) . .
C15 C14 C13 120.3(4) . .
C9 C8 C7 121.6(6) . .
C14 C15 C10 120.9(5) . .
C2 C1 C6 121.8(6) . .
C2 C1 N2 119.0(6) . .
C6 C1 N2 119.2(5) . .
C25 C26 C27 118.0(5) . .
C8 C9 C10 125.5(6) . .
C18 C17 C16 117.2(5) . .
C24 C23 C22 119.4(5) . .
C1 C6 C5 118.7(6) . .
C1 C6 S1 116.4(5) . .
C5 C6 S1 124.9(6) . .
C23 C24 C25 120.7(5) . .
C19 C20 C21 118.8(5) . .
C11 C12 C13 119.2(5) . .
C8 C7 N2 123.0(5) . .
C8 C7 S1 114.9(5) . .
N2 C7 S1 122.1(4) . .
C20 C19 C18 121.5(6) . .
C12 C11 C10 122.5(4) . .
C3 C4 C5 122.6(7) . .
C19 C18 C17 121.6(6) . .
C26 C25 C24 121.2(6) . .
C2 C3 C4 122.0(8) . .
C4 C5 C6 116.1(7) . .
C3 C2 C1 118.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C6 1.623(6) .
S1 C7 1.643(7) .
N2 C1 1.556(5) .
N2 C7 1.620(8) .
C16 C17 1.386(7) .
C16 N1 1.394(5) .
C16 C21 1.403(6) .
C13 C12 1.376(6) .
C13 C14 1.380(6) .
C13 N1 1.420(5) .
N1 C27 1.388(5) .
C22 C23 1.391(7) .
C22 C27 1.399(6) .
C22 C21 1.438(6) .
C21 C20 1.388(7) .
C10 C11 1.378(7) .
C10 C15 1.380(6) .
C10 C9 1.482(7) .
C27 C26 1.371(6) .
C14 C15 1.376(6) .
C8 C9 1.255(7) .
C8 C7 1.511(8) .
C1 C2 1.368(8) .
C1 C6 1.373(8) .
C26 C25 1.365(7) .
C17 C18 1.383(7) .
C23 C24 1.357(8) .
C6 C5 1.421(9) .
C24 C25 1.392(8) .
C20 C19 1.366(8) .
C12 C11 1.370(6) .
C19 C18 1.368(8) .
C4 C3 1.328(12) .
C4 C5 1.383(11) .
C3 C2 1.326(11) .
