#------------------------------------------------------------------------------
#$Date: 2019-09-25 09:52:03 +0200 (Wed 25 de Sep de 2019) $
#$Revision: 218811 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/41/7234126.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_7234126
loop_
_publ_author_name
'Gonghe Zhang'
'Jingbo Sun'
'Pengchong Xue'
'Zhenqi Zhang'
'Peng Gong'
'Jiang Peng'
'Ran Lu'
_publ_section_title
;
 Phenothiazine modified triphenylacrylonitrile derivates: AIE and
 mechanochromism tuned by molecular conformation
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2925
_journal_page_last               2932
_journal_paper_doi               10.1039/C4TC02925A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C35 H26 N2 S'
_chemical_formula_weight         506.64
_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                90.723(8)
_cell_angle_beta                 104.683(8)
_cell_angle_gamma                116.975(11)
_cell_formula_units_Z            2
_cell_length_a                   9.8704(10)
_cell_length_b                   9.8969(12)
_cell_length_c                   15.6800(12)
_cell_measurement_reflns_used    3236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.067
_cell_measurement_theta_min      3.09
_cell_volume                     1306.0(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11485
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.3299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                5105
_reflns_number_total             6601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-2925.cif
_cod_data_source_block           1
_cod_original_cell_volume        1306.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234126
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 0.81090(5) 0.70536(5) 0.49219(3) 0.05058(13) Uani 1 1 d . . .
N1 N 0.65106(15) 0.36844(15) 0.40794(8) 0.0417(3) Uani 1 1 d . . .
N2 N 1.75429(17) 0.70664(18) 0.94978(11) 0.0578(4) Uani 1 1 d . . .
C1 C 0.4637(2) 0.0854(2) 0.37928(13) 0.0705(6) Uani 1 1 d . . .
H1A H 0.4368 -0.0073 0.3431 0.106 Uiso 1 1 calc R . .
H1B H 0.3726 0.1021 0.3679 0.106 Uiso 1 1 calc R . .
H1C H 0.4966 0.0764 0.4411 0.106 Uiso 1 1 calc R . .
C2 C 1.1354(2) 0.7776(2) 1.13034(12) 0.0575(5) Uani 1 1 d . . .
H2A H 1.0470 0.7750 1.1427 0.069 Uiso 1 1 calc R . .
C3 C 0.3409(2) 0.4642(2) 0.28087(12) 0.0563(5) Uani 1 1 d . . .
H3A H 0.2492 0.4191 0.2329 0.068 Uiso 1 1 calc R . .
C4 C 1.2709(2) 0.9145(2) 1.14183(12) 0.0522(4) Uani 1 1 d . . .
H4A H 1.2745 1.0051 1.1622 0.063 Uiso 1 1 calc R . .
C5 C 1.8556(2) 0.9382(2) 1.28535(11) 0.0539(4) Uani 1 1 d . . .
H5A H 1.8640 0.9259 1.3448 0.065 Uiso 1 1 calc R . .
C6 C 0.3928(2) 0.6095(2) 0.32050(12) 0.0568(5) Uani 1 1 d . . .
H6A H 0.3358 0.6622 0.3012 0.068 Uiso 1 1 calc R . .
C7 C 0.5325(2) 0.6765(2) 0.39026(11) 0.0490(4) Uani 1 1 d . . .
H7A H 0.5683 0.7744 0.4190 0.059 Uiso 1 1 calc R . .
C8 C 1.98888(19) 1.0319(2) 1.26097(13) 0.0536(5) Uani 1 1 d . . .
H8A H 2.0874 1.0817 1.3038 0.064 Uiso 1 1 calc R . .
C9 C 0.42180(19) 0.3829(2) 0.31052(11) 0.0502(4) Uani 1 1 d . . .
H9A H 0.3807 0.2824 0.2839 0.060 Uiso 1 1 calc R . .
C10 C 1.34443(17) 0.52791(16) 0.84809(9) 0.0359(3) Uani 1 1 d . . .
H10A H 1.4093 0.4815 0.8615 0.043 Uiso 1 1 calc R . .
C11 C 1.13149(19) 0.6445(2) 1.10049(12) 0.0530(4) Uani 1 1 d . . .
H11A H 1.0407 0.5514 1.0940 0.064 Uiso 1 1 calc R . .
C12 C 0.5988(2) 0.22012(19) 0.35663(10) 0.0487(4) Uani 1 1 d . . .
H12A H 0.6888 0.2002 0.3666 0.058 Uiso 1 1 calc R . .
H12B H 0.5650 0.2263 0.2937 0.058 Uiso 1 1 calc R . .
C13 C 1.69489(15) 0.87815(15) 1.13233(9) 0.0319(3) Uani 1 1 d . . .
C14 C 1.97615(18) 1.05179(18) 1.17315(12) 0.0481(4) Uani 1 1 d . . .
H14A H 2.0658 1.1165 1.1568 0.058 Uiso 1 1 calc R . .
C15 C 0.56447(17) 0.44854(19) 0.37985(9) 0.0400(3) Uani 1 1 d . . .
C16 C 0.80327(18) 0.30218(17) 0.53410(10) 0.0416(3) Uani 1 1 d . . .
H16A H 0.7521 0.2012 0.5061 0.050 Uiso 1 1 calc R . .
C17 C 1.70897(18) 0.86225(18) 1.22164(10) 0.0430(4) Uani 1 1 d . . .
H17A H 1.6193 0.8001 1.2388 0.052 Uiso 1 1 calc R . .
C18 C 1.40190(18) 0.91823(17) 1.12318(10) 0.0411(3) Uani 1 1 d . . .
H18A H 1.4942 1.0111 1.1330 0.049 Uiso 1 1 calc R . .
C19 C 1.26089(17) 0.64707(17) 1.07994(10) 0.0405(3) Uani 1 1 d . . .
H19A H 1.2562 0.5561 1.0594 0.049 Uiso 1 1 calc R . .
C20 C 0.95255(16) 0.59603(16) 0.62076(9) 0.0360(3) Uani 1 1 d . . .
H20A H 1.0011 0.6958 0.6502 0.043 Uiso 1 1 calc R . .
C21 C 1.83030(17) 0.97578(16) 1.10921(10) 0.0384(3) Uani 1 1 d . . .
H21A H 1.8226 0.9901 1.0500 0.046 Uiso 1 1 calc R . .
C22 C 0.84053(17) 0.55727(17) 0.53887(9) 0.0355(3) Uani 1 1 d . . .
C23 C 0.99561(16) 0.49097(16) 0.66100(9) 0.0341(3) Uani 1 1 d . . .
C24 C 1.21936(17) 0.47230(16) 0.77035(9) 0.0361(3) Uani 1 1 d . . .
H24A H 1.2007 0.3883 0.7328 0.043 Uiso 1 1 calc R . .
C25 C 0.76240(16) 0.40794(17) 0.49259(9) 0.0366(3) Uani 1 1 d . . .
C26 C 0.91758(18) 0.34298(17) 0.61559(10) 0.0399(3) Uani 1 1 d . . .
H26A H 0.9426 0.2694 0.6405 0.048 Uiso 1 1 calc R . .
C27 C 0.61958(18) 0.59931(19) 0.41760(9) 0.0409(3) Uani 1 1 d . . .
C28 C 1.51902(16) 0.72161(15) 0.98507(9) 0.0315(3) Uani 1 1 d . . .
C29 C 1.65364(17) 0.71532(17) 0.96806(9) 0.0381(3) Uani 1 1 d . . .
C30 C 1.12090(16) 0.54011(15) 0.74738(9) 0.0319(3) Uani 1 1 d . . .
C31 C 1.15004(16) 0.66254(16) 0.80708(9) 0.0344(3) Uani 1 1 d . . .
H31A H 1.0846 0.7083 0.7940 0.041 Uiso 1 1 calc R . .
C32 C 1.37480(16) 0.65228(15) 0.90657(8) 0.0309(3) Uani 1 1 d . . .
C33 C 1.39757(15) 0.78495(15) 1.08996(8) 0.0310(3) Uani 1 1 d . . .
C34 C 1.53653(15) 0.79206(14) 1.06505(8) 0.0299(3) Uani 1 1 d . . .
C35 C 1.27304(16) 0.71723(15) 0.88479(9) 0.0329(3) Uani 1 1 d . . .
H35A H 1.2888 0.7985 0.9234 0.040 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
C22 S1 C27 100.49(7) . .
C25 N1 C15 122.26(12) . .
C25 N1 C12 117.77(12) . .
C15 N1 C12 118.51(12) . .
C11 C2 C4 119.43(16) . .
C6 C3 C9 121.40(16) . .
C2 C4 C18 120.22(16) . .
C8 C5 C17 120.28(16) . .
C3 C6 C7 118.44(16) . .
C27 C7 C6 120.79(17) . .
C14 C8 C5 119.88(15) . .
C3 C9 C15 121.34(17) . .
C24 C10 C32 121.08(12) . .
C2 C11 C19 120.89(16) . .
N1 C12 C1 114.57(16) . .
C17 C13 C21 118.38(13) . .
C17 C13 C34 119.33(13) . .
C21 C13 C34 122.28(13) . .
C8 C14 C21 120.12(16) . .
C27 C15 C9 116.70(14) . .
C27 C15 N1 121.61(13) . .
C9 C15 N1 121.65(15) . .
C26 C16 C25 122.00(13) . .
C5 C17 C13 120.50(16) . .
C4 C18 C33 120.89(15) . .
C11 C19 C33 120.20(15) . .
C22 C20 C23 122.33(13) . .
C14 C21 C13 120.80(15) . .
C20 C22 C25 120.99(13) . .
C20 C22 S1 117.19(11) . .
C25 C22 S1 121.68(10) . .
C26 C23 C20 116.72(12) . .
C26 C23 C30 123.16(12) . .
C20 C23 C30 120.11(12) . .
C10 C24 C30 121.11(13) . .
C16 C25 C22 116.48(12) . .
C16 C25 N1 122.15(13) . .
C22 C25 N1 121.35(13) . .
C16 C26 C23 121.46(13) . .
C7 C27 C15 121.17(14) . .
C7 C27 S1 117.18(13) . .
C15 C27 S1 121.27(11) . .
C34 C28 C29 119.57(12) . .
C34 C28 C32 127.64(12) . .
C29 C28 C32 112.71(12) . .
N2 C29 C28 176.06(16) . .
C24 C30 C31 117.47(12) . .
C24 C30 C23 121.83(12) . .
C31 C30 C23 120.62(12) . .
C35 C31 C30 121.65(12) . .
C10 C32 C35 117.75(12) . .
C10 C32 C28 120.73(12) . .
C35 C32 C28 121.30(12) . .
C19 C33 C18 118.31(14) . .
C19 C33 C34 121.43(13) . .
C18 C33 C34 120.26(12) . .
C28 C34 C13 121.61(12) . .
C28 C34 C33 121.52(12) . .
C13 C34 C33 116.87(11) . .
C31 C35 C32 120.90(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C22 1.7540(15) .
S1 C27 1.7569(16) .
N1 C25 1.4071(17) .
N1 C15 1.409(2) .
N1 C12 1.463(2) .
N2 C29 1.139(2) .
C1 C12 1.524(3) .
C2 C11 1.373(3) .
C2 C4 1.373(3) .
C3 C6 1.365(3) .
C3 C9 1.381(2) .
C4 C18 1.381(2) .
C5 C8 1.376(3) .
C5 C17 1.385(2) .
C6 C7 1.388(2) .
C7 C27 1.387(2) .
C8 C14 1.376(3) .
C9 C15 1.401(2) .
C10 C24 1.3844(18) .
C10 C32 1.3939(19) .
C11 C19 1.384(2) .
C13 C17 1.390(2) .
C13 C21 1.391(2) .
C13 C34 1.4884(18) .
C14 C21 1.382(2) .
C15 C27 1.397(2) .
C16 C26 1.3826(19) .
C16 C25 1.396(2) .
C18 C33 1.390(2) .
C19 C33 1.387(2) .
C20 C22 1.3790(18) .
C20 C23 1.3933(19) .
C22 C25 1.400(2) .
C23 C26 1.3848(19) .
C23 C30 1.4795(17) .
C24 C30 1.3947(19) .
C28 C34 1.3591(19) .
C28 C29 1.447(2) .
C28 C32 1.4889(18) .
C30 C31 1.3950(19) .
C31 C35 1.3743(18) .
C32 C35 1.3986(18) .
C33 C34 1.4913(19) .
