#------------------------------------------------------------------------------
#$Date: 2019-10-16 09:48:14 +0300 (Wed, 16 Oct 2019) $
#$Revision: 219382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/46/7234650.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_7234650
loop_
_publ_author_name
'Lin Kong'
'Yun Liu'
'Hui Wang'
'Xiao-he Tian'
'Qi-yu Chen'
'Yu-peng Tian'
'Sheng-li Li'
'Zhao-ming Xue'
'Jia-xiang Yang'
_publ_section_title
;
 Effect of solvent, pH and metal ions on the self-assembly process and
 optical properties of an A-pi-D-pi-A type triphenylamine carboxylic acid
 derivative
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2990
_journal_page_last               3001
_journal_paper_doi               10.1039/C5TC03351A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C24 H19 N O4'
_chemical_formula_weight         385.40
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.751(8)
_cell_length_b                   14.741(7)
_cell_length_c                   8.621(4)
_cell_measurement_reflns_used    2355
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.59
_cell_volume                     2001.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9827
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0056(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0398
_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)+(0.0539P)²+0.7284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                1336
_reflns_number_total             1774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-2990.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'Pcca '
_cod_database_code               7234650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, 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
N1 N 0.5000 0.88172(14) 0.2500 0.0397(6) Uani 1 2 d S . .
O1 O 0.04071(9) 0.59321(11) 0.0879(2) 0.0604(5) Uani 1 1 d . . .
O2 O 0.10419(10) 0.50079(12) -0.0823(2) 0.0686(6) Uani 1 1 d . . .
H2 H 0.0568 0.4779 -0.0840 0.103 Uiso 1 1 calc R . .
C12 C 0.27571(12) 0.73206(13) 0.1613(2) 0.0404(5) Uani 1 1 d . . .
C3 C 0.44607(12) 1.02623(13) 0.1522(2) 0.0389(5) Uani 1 1 d . . .
H3 H 0.4098 0.9952 0.0856 0.047 Uiso 1 1 calc R . .
C4 C 0.5000 0.97807(16) 0.2500 0.0336(6) Uani 1 2 d S . .
C13 C 0.19764(13) 0.68092(13) 0.1328(3) 0.0439(5) Uani 1 1 d . . .
H13 H 0.1506 0.6971 0.1919 0.053 Uiso 1 1 calc R . .
C7 C 0.42403(11) 0.83279(12) 0.2198(2) 0.0362(5) Uani 1 1 d . . .
C15 C 0.10479(14) 0.56781(13) 0.0143(3) 0.0464(5) Uani 1 1 d . . .
C2 C 0.44633(13) 1.11992(13) 0.1537(3) 0.0439(5) Uani 1 1 d . . .
H2A H 0.4097 1.1514 0.0885 0.053 Uiso 1 1 calc R . .
C8 C 0.34636(12) 0.86030(13) 0.2805(2) 0.0414(5) Uani 1 1 d . . .
H8 H 0.3433 0.9126 0.3404 0.050 Uiso 1 1 calc R . .
C9 C 0.27369(12) 0.81028(13) 0.2522(3) 0.0433(5) Uani 1 1 d . . .
H9 H 0.2224 0.8292 0.2947 0.052 Uiso 1 1 calc R . .
C10 C 0.42669(12) 0.75478(13) 0.1288(3) 0.0439(5) Uani 1 1 d . . .
H10 H 0.4780 0.7356 0.0868 0.053 Uiso 1 1 calc R . .
C11 C 0.35383(13) 0.70568(14) 0.1005(3) 0.0463(6) Uani 1 1 d . . .
H11 H 0.3569 0.6538 0.0395 0.056 Uiso 1 1 calc R . .
C1 C 0.5000 1.1674(2) 0.2500 0.0473(8) Uani 1 2 d S . .
H1 H 0.5000 1.2305 0.2500 0.057 Uiso 1 2 calc SR . .
C14 C 0.18654(14) 0.61396(14) 0.0321(3) 0.0493(6) Uani 1 1 d . . .
H14 H 0.2321 0.5958 -0.0292 0.059 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'
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
C4 N1 C7 120.50(11) . 3_655
C4 N1 C7 120.50(11) . .
C7 N1 C7 119.0(2) 3_655 .
C15 O2 H2 109.5 . .
C11 C12 C9 117.55(18) . .
C11 C12 C13 122.37(19) . .
C9 C12 C13 120.08(18) . .
C2 C3 C4 120.18(19) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C3 118.7(2) . 3_655
C3 C4 N1 120.67(12) . .
C3 C4 N1 120.67(12) 3_655 .
C14 C13 C12 127.2(2) . .
C14 C13 H13 116.4 . .
C12 C13 H13 116.4 . .
C8 C7 C10 118.62(17) . .
C8 C7 N1 121.57(17) . .
C10 C7 N1 119.81(17) . .
O1 C15 O2 123.39(19) . .
O1 C15 C14 121.2(2) . .
O2 C15 C14 115.4(2) . .
C1 C2 C3 121.0(2) . .
C1 C2 H2A 119.5 . .
C3 C2 H2A 119.5 . .
C9 C8 C7 120.41(19) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C12 121.39(19) . .
C8 C9 H9 119.3 . .
C12 C9 H9 119.3 . .
C11 C10 C7 120.54(19) . .
C11 C10 H10 119.7 . .
C7 C10 H10 119.7 . .
C10 C11 C12 121.48(19) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C2 C1 C2 118.9(3) 3_655 .
C2 C1 H1 120.5 3_655 .
C2 C1 H1 120.5 . .
C13 C14 C15 122.0(2) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C4 1.420(3) .
N1 C7 1.421(2) 3_655
N1 C7 1.421(2) .
O1 C15 1.250(3) .
O2 C15 1.292(3) .
O2 H2 0.8200 .
C12 C11 1.393(3) .
C12 C9 1.394(3) .
C12 C13 1.463(3) .
C3 C2 1.381(3) .
C3 C4 1.392(2) .
C3 H3 0.9300 .
C4 C3 1.392(2) 3_655
C13 C14 1.327(3) .
C13 H13 0.9300 .
C7 C8 1.391(3) .
C7 C10 1.393(3) .
C15 C14 1.464(3) .
C2 C1 1.376(3) .
C2 H2A 0.9300 .
C8 C9 1.383(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.379(3) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C1 C2 1.376(3) 3_655
C1 H1 0.9300 .
C14 H14 0.9300 .
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
C2 C3 C4 C3 -0.29(14) . . . 3_655
C2 C3 C4 N1 179.71(14) . . . .
C7 N1 C4 C3 147.49(13) 3_655 . . .
C7 N1 C4 C3 -32.51(13) . . . .
C7 N1 C4 C3 -32.51(13) 3_655 . . 3_655
C7 N1 C4 C3 147.50(13) . . . 3_655
C11 C12 C13 C14 -10.7(3) . . . .
C9 C12 C13 C14 169.3(2) . . . .
C4 N1 C7 C8 -40.6(2) . . . .
C7 N1 C7 C8 139.4(2) 3_655 . . .
C4 N1 C7 C10 140.10(15) . . . .
C7 N1 C7 C10 -39.90(15) 3_655 . . .
C4 C3 C2 C1 0.6(3) . . . .
C10 C7 C8 C9 0.8(3) . . . .
N1 C7 C8 C9 -178.51(18) . . . .
C7 C8 C9 C12 -0.8(3) . . . .
C11 C12 C9 C8 0.3(3) . . . .
C13 C12 C9 C8 -179.64(19) . . . .
C8 C7 C10 C11 -0.4(3) . . . .
N1 C7 C10 C11 178.91(19) . . . .
C7 C10 C11 C12 0.0(3) . . . .
C9 C12 C11 C10 0.0(3) . . . .
C13 C12 C11 C10 -180.0(2) . . . .
C3 C2 C1 C2 -0.30(15) . . . 3_655
C12 C13 C14 C15 179.96(19) . . . .
O1 C15 C14 C13 4.0(3) . . . .
O2 C15 C14 C13 -176.6(2) . . . .
