#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:56:53 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/11/7061107.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_7061107
loop_
_publ_author_name
'Ramya, N. K.'
'Femina, C.'
'Suresh, Suganya'
'Mohanakumari, Divya S.'
'Krishnan, Retheesh'
'Thomas, Reji'
_publ_section_title
;
 Dicyanodistyrylbenzene based positional isomers: a comparative study of
 AIEE and stimuli responsive multicolour fluorescence switching
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1339
_journal_page_last               1346
_journal_paper_doi               10.1039/D1NJ04489C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C40 H48 N2 O2'
_chemical_formula_sum            'C40 H48 N2 O2'
_chemical_formula_weight         588.80
_chemical_melting_point          419
_chemical_name_common            Cyanostilbene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.532(2)
_cell_angle_beta                 93.486(2)
_cell_angle_gamma                103.5810(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9341(3)
_cell_length_b                   6.9886(3)
_cell_length_c                   18.4291(10)
_cell_measurement_reflns_used    3104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      3.013
_cell_volume                     862.48(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'BRUKER D8 QUEST ECO'
_diffrn_measurement_method       'W Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6361
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    None
_exptl_crystal_description       Flakes
_exptl_crystal_F_000             318
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0723P)²+0.1135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2069
_reflns_number_total             3104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04489c2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'None' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061105--7061107.cif.
;
_cod_database_code               7061107
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4142(2) 0.4818(2) 0.27264(10) 0.0620(5) Uani 1 1 d . . . . .
C9 C 0.5869(3) -0.3326(3) 0.46485(12) 0.0393(5) Uani 1 1 d . . . . .
C7 C 0.5861(3) -0.0270(3) 0.40253(12) 0.0422(6) Uani 1 1 d . . . . .
C11 C 0.2976(3) -0.5642(3) 0.49739(13) 0.0469(6) Uani 1 1 d . . . . .
C8 C 0.6807(3) -0.1581(3) 0.42729(12) 0.0409(6) Uani 1 1 d . . . . .
N1 N 1.0561(3) -0.1244(3) 0.41190(14) 0.0762(8) Uani 1 1 d . . . . .
C10 C 0.3817(3) -0.4024(3) 0.46283(13) 0.0472(6) Uani 1 1 d . . . . .
C5 C 0.5140(3) 0.2392(3) 0.33482(13) 0.0457(6) Uani 1 1 d . . . . .
C4 C 0.6547(3) 0.1454(3) 0.36237(12) 0.0422(6) Uani 1 1 d . . . . .
C12 C 0.8891(3) -0.1382(3) 0.41832(14) 0.0500(6) Uani 1 1 d . . . . .
C6 C 0.5659(3) 0.4016(3) 0.29581(13) 0.0464(6) Uani 1 1 d . . . . .
C13 C 0.4557(4) 0.6490(4) 0.23088(17) 0.0536(7) Uani 1 1 d . . . . .
C1 C 0.7616(4) 0.4742(4) 0.28319(16) 0.0587(7) Uani 1 1 d . . . . .
C14 C 0.2681(4) 0.7163(5) 0.21996(19) 0.0612(7) Uani 1 1 d . . . . .
C15 C 0.2806(4) 0.8846(4) 0.17241(19) 0.0642(8) Uani 1 1 d . . . . .
C2 C 0.9028(4) 0.3843(4) 0.31133(19) 0.0756(10) Uani 1 1 d . . . . .
C3 C 0.8522(4) 0.2242(4) 0.34998(17) 0.0653(8) Uani 1 1 d . . . . .
C16 C 0.0808(5) 0.9383(6) 0.1622(2) 0.0814(10) Uani 1 1 d . . . . .
C17 C 0.0771(6) 1.1058(6) 0.1171(2) 0.0904(11) Uani 1 1 d . . . . .
C18 C -0.1286(6) 1.1451(7) 0.1036(3) 0.1003(12) Uani 1 1 d . . . . .
C19 C -0.1373(6) 1.3078(6) 0.0594(2) 0.1282(16) Uani 1 1 d . . . . .
H19A H -0.087010 1.281016 0.012599 0.154 Uiso 1 1 calc R U . . .
H19B H -0.049740 1.427976 0.083469 0.154 Uiso 1 1 calc R U . . .
C20 C -0.3411(8) 1.3427(8) 0.0459(3) 0.166(2) Uani 1 1 d . . . . .
H20A H -0.427983 1.226726 0.020107 0.248 Uiso 1 1 calc R U . . .
H20B H -0.333795 1.452794 0.017316 0.248 Uiso 1 1 calc R U . . .
H20C H -0.392068 1.371077 0.091819 0.248 Uiso 1 1 calc R U . . .
H5 H 0.383(3) 0.194(3) 0.3440(10) 0.035(5) Uiso 1 1 d . . . . .
H7 H 0.449(4) -0.053(3) 0.4121(12) 0.059(7) Uiso 1 1 d . . . . .
H13A H 0.557(3) 0.751(4) 0.2564(13) 0.057(7) Uiso 1 1 d . . . . .
H11 H 0.158(4) -0.605(3) 0.4946(13) 0.063(7) Uiso 1 1 d . . . . .
H13B H 0.503(4) 0.612(3) 0.1859(14) 0.063(8) Uiso 1 1 d . . . . .
H15B H 0.337(4) 0.851(4) 0.1264(16) 0.078(9) Uiso 1 1 d . . . . .
H10 H 0.305(3) -0.335(3) 0.4365(12) 0.048(6) Uiso 1 1 d . . . . .
H15A H 0.385(4) 0.994(4) 0.1930(14) 0.066(8) Uiso 1 1 d . . . . .
H14A H 0.225(4) 0.752(4) 0.2667(16) 0.086(10) Uiso 1 1 d . . . . .
H3 H 0.952(4) 0.174(4) 0.3697(15) 0.080(9) Uiso 1 1 d . . . . .
H14B H 0.173(4) 0.611(4) 0.1977(15) 0.075(9) Uiso 1 1 d . . . . .
H2 H 1.031(5) 0.435(4) 0.3052(16) 0.096(10) Uiso 1 1 d . . . . .
H1 H 0.797(4) 0.582(4) 0.2578(14) 0.073(8) Uiso 1 1 d . . . . .
H17B H 0.144(7) 1.062(7) 0.068(3) 0.19(2) Uiso 1 1 d . . . . .
H17A H 0.176(6) 1.225(6) 0.140(2) 0.161(18) Uiso 1 1 d . . . . .
H16B H 0.041(5) 0.975(5) 0.2079(19) 0.108(13) Uiso 1 1 d . . . . .
H18B H -0.199(5) 1.135(5) 0.148(2) 0.118(15) Uiso 1 1 d . . . . .
H16A H -0.018(6) 0.822(6) 0.134(2) 0.135(15) Uiso 1 1 d . . . . .
H18A H -0.235(6) 1.027(6) 0.079(2) 0.140(16) Uiso 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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
C6 O1 C13 119.51(18) . . ?
C10 C9 C11 117.02(19) . 2_646 ?
C10 C9 C8 122.04(18) . . ?
C11 C9 C8 120.92(17) 2_646 . ?
C8 C7 C4 131.3(2) . . ?
C8 C7 H7 113.8(14) . . ?
C4 C7 H7 114.8(14) . . ?
C10 C11 C9 121.66(19) . 2_646 ?
C10 C11 H11 117.9(14) . . ?
C9 C11 H11 120.5(15) 2_646 . ?
C7 C8 C12 120.7(2) . . ?
C7 C8 C9 124.98(18) . . ?
C12 C8 C9 114.30(17) . . ?
C11 C10 C9 121.32(19) . . ?
C11 C10 H10 121.9(13) . . ?
C9 C10 H10 116.8(13) . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 118.8(12) . . ?
C4 C5 H5 119.3(12) . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C7 118.20(19) . . ?
C3 C4 C7 124.69(19) . . ?
N1 C12 C8 178.9(3) . . ?
O1 C6 C1 124.0(2) . . ?
O1 C6 C5 116.16(19) . . ?
C1 C6 C5 119.8(2) . . ?
O1 C13 C14 107.6(2) . . ?
O1 C13 H13A 109.8(14) . . ?
C14 C13 H13A 110.4(14) . . ?
O1 C13 H13B 109.2(15) . . ?
C14 C13 H13B 112.1(15) . . ?
H13A C13 H13B 108(2) . . ?
C6 C1 C2 118.8(2) . . ?
C6 C1 H1 120.3(16) . . ?
C2 C1 H1 120.8(16) . . ?
C13 C14 C15 114.9(2) . . ?
C13 C14 H14A 109.6(17) . . ?
C15 C14 H14A 109.7(17) . . ?
C13 C14 H14B 107.4(17) . . ?
C15 C14 H14B 107.2(18) . . ?
H14A C14 H14B 108(2) . . ?
C14 C15 C16 111.2(3) . . ?
C14 C15 H15B 108.9(16) . . ?
C16 C15 H15B 114.7(16) . . ?
C14 C15 H15A 108.9(15) . . ?
C16 C15 H15A 112.7(15) . . ?
H15B C15 H15A 100(2) . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2 119.4(19) . . ?
C1 C2 H2 119.0(19) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 118.4(17) . . ?
C4 C3 H3 120.8(17) . . ?
C17 C16 C15 115.7(3) . . ?
C17 C16 H16B 106(2) . . ?
C15 C16 H16B 109(2) . . ?
C17 C16 H16A 103(2) . . ?
C15 C16 H16A 109(2) . . ?
H16B C16 H16A 114(3) . . ?
C16 C17 C18 114.1(4) . . ?
C16 C17 H17B 102(2) . . ?
C18 C17 H17B 115(2) . . ?
C16 C17 H17A 108(2) . . ?
C18 C17 H17A 112(2) . . ?
H17B C17 H17A 105(4) . . ?
C19 C18 C17 115.4(4) . . ?
C19 C18 H18B 119(2) . . ?
C17 C18 H18B 111(2) . . ?
C19 C18 H18A 105(2) . . ?
C17 C18 H18A 115(2) . . ?
H18B C18 H18A 89(3) . . ?
C18 C19 C20 114.6(4) . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.365(2) . ?
O1 C13 1.432(3) . ?
C9 C10 1.388(3) . ?
C9 C11 1.389(3) 2_646 ?
C9 C8 1.485(3) . ?
C7 C8 1.338(3) . ?
C7 C4 1.463(3) . ?
C7 H7 0.95(2) . ?
C11 C10 1.369(3) . ?
C11 H11 0.94(2) . ?
C8 C12 1.440(3) . ?
N1 C12 1.154(3) . ?
C10 H10 0.93(2) . ?
C5 C6 1.380(3) . ?
C5 C4 1.390(3) . ?
C5 H5 0.920(19) . ?
C4 C3 1.391(3) . ?
C6 C1 1.373(3) . ?
C13 C14 1.491(4) . ?
C13 H13A 0.95(2) . ?
C13 H13B 0.95(3) . ?
C1 C2 1.379(4) . ?
C1 H1 0.91(3) . ?
C14 C15 1.511(4) . ?
C14 H14A 0.96(3) . ?
C14 H14B 0.91(3) . ?
C15 C16 1.522(4) . ?
C15 H15B 0.99(3) . ?
C15 H15A 0.95(3) . ?
C2 C3 1.362(4) . ?
C2 H2 0.89(3) . ?
C3 H3 0.92(3) . ?
C16 C17 1.493(4) . ?
C16 H16B 0.94(3) . ?
C16 H16A 1.01(4) . ?
C17 C18 1.524(5) . ?
C17 H17B 1.09(5) . ?
C17 H17A 0.99(4) . ?
C18 C19 1.460(5) . ?
C18 H18B 0.98(4) . ?
C18 H18A 1.02(4) . ?
C19 C20 1.499(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C7 C8 C12 2.5(4) . . . . ?
C4 C7 C8 C9 -177.2(2) . . . . ?
C10 C9 C8 C7 15.5(4) . . . . ?
C11 C9 C8 C7 -165.8(2) 2_646 . . . ?
C10 C9 C8 C12 -164.2(2) . . . . ?
C11 C9 C8 C12 14.5(3) 2_646 . . . ?
C9 C11 C10 C9 -0.9(4) 2_646 . . . ?
C11 C9 C10 C11 0.8(4) 2_646 . . . ?
C8 C9 C10 C11 179.6(2) . . . . ?
C6 C5 C4 C3 1.0(4) . . . . ?
C6 C5 C4 C7 -179.5(2) . . . . ?
C8 C7 C4 C5 171.1(2) . . . . ?
C8 C7 C4 C3 -9.4(4) . . . . ?
C13 O1 C6 C1 1.7(4) . . . . ?
C13 O1 C6 C5 -179.1(2) . . . . ?
C4 C5 C6 O1 -179.1(2) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C6 O1 C13 C14 -174.4(2) . . . . ?
O1 C6 C1 C2 178.0(3) . . . . ?
C5 C6 C1 C2 -1.3(4) . . . . ?
O1 C13 C14 C15 -176.2(3) . . . . ?
C13 C14 C15 C16 178.0(3) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C5 C4 C3 C2 -1.1(4) . . . . ?
C7 C4 C3 C2 179.4(3) . . . . ?
C14 C15 C16 C17 179.0(4) . . . . ?
C15 C16 C17 C18 175.8(4) . . . . ?
C16 C17 C18 C19 -179.8(4) . . . . ?
C17 C18 C19 C20 179.4(4) . . . . ?
