#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:53:20 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/42/1554206.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_1554206
loop_
_publ_author_name
'Peng, Zhe'
'Ji, Yingchun'
'Huang, Zihan'
'Tong, Bin'
'Shi, Jianbing'
'Dong, Yuping'
_publ_section_title
;
 A strategy for the molecular design of aggregation-induced emission units
 further modified by substituents
;
_journal_issue                   6
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1175
_journal_paper_doi               10.1039/C8QM00096D
_journal_volume                  2
_journal_year                    2018
_chemical_formula_sum            'C36 H34 N2'
_chemical_formula_weight         494.65
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-18 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                116.842(5)
_cell_angle_beta                 104.607(6)
_cell_angle_gamma                91.839(6)
_cell_formula_units_Z            1
_cell_length_a                   6.0988(12)
_cell_length_b                   11.519(2)
_cell_length_c                   11.831(2)
_cell_measurement_reflns_used    670
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.83
_cell_measurement_theta_min      3.46
_cell_volume                     707.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4565
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0572
_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)+(0.0853P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                1460
_reflns_number_total             2461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8qm00096d2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1554206
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
C1 C 0.2125(5) 0.4417(3) 0.1472(2) 0.0611(7) Uani 1 1 d .
H1 H 0.0815 0.4803 0.1406 0.073 Uiso 1 1 calc R
C2 C 0.3200(6) 0.4067(3) 0.0502(3) 0.0725(9) Uani 1 1 d .
H2 H 0.2631 0.4237 -0.0206 0.087 Uiso 1 1 calc R
C3 C 0.5103(6) 0.3471(3) 0.0567(3) 0.0716(9) Uani 1 1 d .
H3 H 0.5812 0.3232 -0.0097 0.086 Uiso 1 1 calc R
C4 C 0.5959(5) 0.3228(3) 0.1612(3) 0.0665(8) Uani 1 1 d .
H4 H 0.7247 0.2820 0.1655 0.080 Uiso 1 1 calc R
C5 C 0.4912(5) 0.3586(2) 0.2597(2) 0.0545(7) Uani 1 1 d .
H5 H 0.5501 0.3418 0.3304 0.065 Uiso 1 1 calc R
C6 C 0.2980(4) 0.4198(2) 0.2551(2) 0.0484(6) Uani 1 1 d .
C7 C 0.1878(4) 0.4529(2) 0.3600(2) 0.0484(6) Uani 1 1 d .
C8 C -0.0288(4) 0.5539(2) 0.4926(2) 0.0468(6) Uani 1 1 d .
C9 C -0.1635(4) 0.6180(2) 0.5750(2) 0.0503(6) Uani 1 1 d .
H9 H -0.2246 0.6935 0.5840 0.060 Uiso 1 1 calc R
C10 C 0.0671(4) 0.6668(2) 0.3722(2) 0.0458(6) Uani 1 1 d .
C11 C -0.1399(5) 0.6977(2) 0.3255(2) 0.0530(7) Uani 1 1 d .
H11 H -0.2764 0.6481 0.3120 0.064 Uiso 1 1 calc R
C12 C -0.1455(5) 0.8026(3) 0.2984(3) 0.0594(7) Uani 1 1 d .
H12 H -0.2869 0.8234 0.2679 0.071 Uiso 1 1 calc R
C13 C 0.0548(5) 0.8778(2) 0.3156(2) 0.0565(7) Uani 1 1 d .
C14 C 0.2598(5) 0.8441(3) 0.3632(3) 0.0634(7) Uani 1 1 d .
H14 H 0.3970 0.8925 0.3759 0.076 Uiso 1 1 calc R
C15 C 0.2681(5) 0.7416(2) 0.3924(2) 0.0586(7) Uani 1 1 d .
H15 H 0.4092 0.7225 0.4258 0.070 Uiso 1 1 calc R
C16 C 0.0547(7) 0.9889(3) 0.2806(3) 0.0804(10) Uani 1 1 d .
H16 H 0.178(6) 1.065(3) 0.354(3) 0.097 Uiso 1 1 d .
C17 C -0.1673(7) 1.0405(3) 0.2683(4) 0.1092(13) Uani 1 1 d .
H17A H -0.2830 0.9749 0.1910 0.164 Uiso 1 1 calc R
H17B H -0.1470 1.1191 0.2602 0.164 Uiso 1 1 calc R
H17C H -0.2143 1.0605 0.3458 0.164 Uiso 1 1 calc R
C18 C 0.1252(9) 0.9488(5) 0.1556(5) 0.1403(19) Uani 1 1 d .
H18A H 0.0058 0.8834 0.0804 0.210 Uiso 1 1 calc R
H18B H 0.2647 0.9128 0.1636 0.210 Uiso 1 1 calc R
H18C H 0.1497 1.0247 0.1436 0.210 Uiso 1 1 calc R
N1 N 0.0700(3) 0.55963(18) 0.40131(18) 0.0491(5) 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'
N N 0.0061 0.0033 '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
C2 C1 C6 120.5(3) .
C3 C2 C1 120.6(3) .
C4 C3 C2 120.0(2) .
C3 C4 C5 120.0(3) .
C4 C5 C6 120.9(2) .
C1 C6 C5 118.0(2) .
C1 C6 C7 122.8(2) .
C5 C6 C7 119.2(2) .
C9 C7 N1 108.90(19) 2_566
C9 C7 C6 127.6(2) 2_566
N1 C7 C6 123.33(19) .
C8 C8 N1 107.6(2) 2_566
C8 C8 C9 109.3(2) 2_566
N1 C8 C9 143.0(2) .
C7 C9 C8 106.5(2) 2_566
C11 C10 C15 119.4(2) .
C11 C10 N1 119.3(2) .
C15 C10 N1 121.3(2) .
C10 C11 C12 120.0(2) .
C11 C12 C13 121.6(3) .
C14 C13 C12 116.8(2) .
C14 C13 C16 120.2(3) .
C12 C13 C16 123.0(3) .
C15 C14 C13 122.2(2) .
C14 C15 C10 120.0(2) .
C17 C16 C13 114.3(3) .
C17 C16 C18 110.4(3) .
C13 C16 C18 110.8(3) .
C8 N1 C7 107.58(17) .
C8 N1 C10 123.12(18) .
C7 N1 C10 128.91(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.375(3) .
C1 C6 1.388(3) .
C2 C3 1.370(4) .
C3 C4 1.370(4) .
C4 C5 1.377(3) .
C5 C6 1.394(3) .
C6 C7 1.465(3) .
C7 C9 1.377(3) 2_566
C7 N1 1.399(3) .
C8 C8 1.374(4) 2_566
C8 N1 1.387(3) .
C8 C9 1.401(3) .
C9 C7 1.377(3) 2_566
C10 C11 1.371(3) .
C10 C15 1.379(3) .
C10 N1 1.423(3) .
C11 C12 1.382(3) .
C12 C13 1.390(4) .
C13 C14 1.380(4) .
C13 C16 1.513(3) .
C14 C15 1.371(3) .
C16 C17 1.496(5) .
C16 C18 1.518(4) .
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_4
C6 C1 C2 C3 1.4(4) . .
C1 C2 C3 C4 -0.5(5) . .
C2 C3 C4 C5 -0.2(4) . .
C3 C4 C5 C6 0.0(4) . .
C2 C1 C6 C5 -1.6(4) . .
C2 C1 C6 C7 -178.8(2) . .
C4 C5 C6 C1 0.9(4) . .
C4 C5 C6 C7 178.2(2) . .
C1 C6 C7 C9 141.4(3) . 2_566
C5 C6 C7 C9 -35.7(4) . 2_566
C1 C6 C7 N1 -32.5(4) . .
C5 C6 C7 N1 150.4(2) . .
C8 C8 C9 C7 -0.2(3) 2_566 2_566
N1 C8 C9 C7 -179.7(3) . 2_566
C15 C10 C11 C12 0.3(3) . .
N1 C10 C11 C12 179.15(19) . .
C10 C11 C12 C13 0.9(4) . .
C11 C12 C13 C14 -1.1(4) . .
C11 C12 C13 C16 176.9(2) . .
C12 C13 C14 C15 0.1(4) . .
C16 C13 C14 C15 -178.0(2) . .
C13 C14 C15 C10 1.1(4) . .
C11 C10 C15 C14 -1.3(4) . .
N1 C10 C15 C14 179.9(2) . .
C14 C13 C16 C17 -163.3(3) . .
C12 C13 C16 C17 18.8(4) . .
C14 C13 C16 C18 71.2(4) . .
C12 C13 C16 C18 -106.7(4) . .
C8 C8 N1 C7 0.4(3) 2_566 .
C9 C8 N1 C7 179.8(3) . .
C8 C8 N1 C10 -173.0(3) 2_566 .
C9 C8 N1 C10 6.4(5) . .
C9 C7 N1 C8 -0.2(3) 2_566 .
C6 C7 N1 C8 174.7(2) . .
C9 C7 N1 C10 172.6(2) 2_566 .
C6 C7 N1 C10 -12.5(4) . .
C11 C10 N1 C8 -58.7(3) . .
C15 C10 N1 C8 120.1(3) . .
C11 C10 N1 C7 129.4(3) . .
C15 C10 N1 C7 -51.8(3) . .
