#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/58/7015844.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_7015844
loop_
_publ_author_name
'Jiang, Jie'
'Jiang, Huie'
'Tang, Xiaoliang'
'Yang, Lizi'
'Dou, Wei'
'Liu, Weisheng'
'Fang, Ran'
'Liu, Wei'
_publ_section_title
;
 An efficient sensor for Zn(2+) and Cu(2+) based on different binding
 modes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6367
_journal_page_last               6370
_journal_paper_doi               10.1039/c1dt10144g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C26 H26 N6 O2'
_chemical_formula_sum            'C26 H26 N6 O2'
_chemical_formula_weight         454.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                67.8820(10)
_cell_angle_beta                 79.7560(10)
_cell_angle_gamma                65.5930(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1803(11)
_cell_length_b                   8.7060(11)
_cell_length_c                   9.7467(13)
_cell_measurement_reflns_used    2113
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.26
_cell_volume                     585.38(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4305
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.085(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0365
_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)+(0.0477P)²+0.1055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                1820
_reflns_number_total             2142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10144g.txt
_cod_data_source_block           p-1_QA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015844
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
C1 C 0.0948(2) 0.2539(2) 0.40855(18) 0.0611(4) Uani 1 1 d . . .
H1 H 0.2032 0.1582 0.4104 0.073 Uiso 1 1 calc R . .
C2 C -0.0209(3) 0.2357(3) 0.53265(18) 0.0709(5) Uani 1 1 d . . .
H2A H 0.0101 0.1302 0.6138 0.085 Uiso 1 1 calc R . .
C3 C -0.1782(3) 0.3735(3) 0.53284(17) 0.0655(5) Uani 1 1 d . . .
H3 H -0.2555 0.3639 0.6153 0.079 Uiso 1 1 calc R . .
C4 C -0.2260(2) 0.5320(2) 0.40853(15) 0.0501(4) Uani 1 1 d . . .
C5 C -0.3885(2) 0.6809(3) 0.39691(19) 0.0611(5) Uani 1 1 d . . .
H5 H -0.4705 0.6805 0.4764 0.073 Uiso 1 1 calc R . .
C6 C -0.4263(2) 0.8250(2) 0.2703(2) 0.0605(4) Uani 1 1 d . . .
H6 H -0.5356 0.9211 0.2635 0.073 Uiso 1 1 calc R . .
C7 C -0.30363(18) 0.83230(19) 0.14895(17) 0.0489(4) Uani 1 1 d . . .
H7 H -0.3326 0.9321 0.0630 0.059 Uiso 1 1 calc R . .
C8 C -0.14120(16) 0.69197(18) 0.15752(14) 0.0386(3) Uani 1 1 d . . .
C9 C -0.10039(17) 0.53659(18) 0.28781(14) 0.0404(3) Uani 1 1 d . . .
C10 C 0.00857(16) 0.82136(16) -0.07567(14) 0.0387(3) Uani 1 1 d . . .
C11 C 0.19126(16) 0.77211(17) -0.15355(14) 0.0389(3) Uani 1 1 d . . .
H11A H 0.1805 0.7516 -0.2421 0.047 Uiso 1 1 calc R . .
H11B H 0.2293 0.8722 -0.1841 0.047 Uiso 1 1 calc R . .
C12 C 0.40333(17) 0.65351(17) 0.04024(14) 0.0395(3) Uani 1 1 d . . .
H12A H 0.3071 0.7178 0.0960 0.047 Uiso 1 1 calc R . .
H12B H 0.4693 0.7291 -0.0157 0.047 Uiso 1 1 calc R . .
C13 C 0.47282(16) 0.51814(17) -0.14537(13) 0.0380(3) Uani 1 1 d . . .
H13A H 0.5393 0.5926 -0.2032 0.046 Uiso 1 1 calc R . .
H13B H 0.4235 0.4912 -0.2130 0.046 Uiso 1 1 calc R . .
N1 N 0.05958(15) 0.39815(15) 0.28926(13) 0.0472(3) Uani 1 1 d . . .
N2 N -0.00613(14) 0.68818(14) 0.04754(12) 0.0407(3) Uani 1 1 d . . .
H2 H 0.0806 0.5857 0.0603 0.049 Uiso 1 1 calc R . .
N3 N 0.32787(13) 0.61358(13) -0.06138(11) 0.0338(3) Uani 1 1 d . . .
O1 O -0.11044(13) 0.96841(13) -0.12433(12) 0.0585(3) 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'
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
N1 C1 C2 124.03(16) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.97(16) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.29(15) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 124.45(15) . . ?
C5 C4 C9 119.14(14) . . ?
C3 C4 C9 116.41(15) . . ?
C6 C5 C4 120.33(14) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.47(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 119.98(14) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 N2 124.97(13) . . ?
C7 C8 C9 119.64(12) . . ?
N2 C8 C9 115.39(11) . . ?
N1 C9 C4 123.03(13) . . ?
N1 C9 C8 117.58(12) . . ?
C4 C9 C8 119.39(13) . . ?
O1 C10 N2 125.12(12) . . ?
O1 C10 C11 121.38(12) . . ?
N2 C10 C11 113.50(10) . . ?
N3 C11 C10 113.15(10) . . ?
N3 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 C13 109.97(10) . 2_665 ?
N3 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 2_665 . ?
N3 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 2_665 . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C12 109.49(10) . 2_665 ?
N3 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 2_665 . ?
N3 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 2_665 . ?
H13A C13 H13B 108.2 . . ?
C1 N1 C9 117.26(13) . . ?
C10 N2 C8 129.57(11) . . ?
C10 N2 H2 115.2 . . ?
C8 N2 H2 115.2 . . ?
C11 N3 C13 113.63(10) . . ?
C11 N3 C12 112.33(10) . . ?
C13 N3 C12 109.42(9) . . ?
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
C1 N1 1.3162(18) . ?
C1 C2 1.399(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.410(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(2) . ?
C4 C9 1.4179(19) . ?
C5 C6 1.357(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.3734(18) . ?
C7 H7 0.9300 . ?
C8 N2 1.3951(16) . ?
C8 C9 1.4275(19) . ?
C9 N1 1.3622(18) . ?
C10 O1 1.2201(15) . ?
C10 N2 1.3477(16) . ?
C10 C11 1.5184(18) . ?
C11 N3 1.4524(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.4618(16) . ?
C12 C13 1.5082(17) 2_665 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.4558(15) . ?
C13 C12 1.5082(17) 2_665 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N2 H2 0.8600 . ?
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
N1 C1 C2 C3 -0.6(3) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C2 C3 C4 C5 178.42(15) . . . . ?
C2 C3 C4 C9 -0.5(2) . . . . ?
C3 C4 C5 C6 -177.22(14) . . . . ?
C9 C4 C5 C6 1.6(2) . . . . ?
C4 C5 C6 C7 -1.6(2) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C6 C7 C8 N2 -176.68(13) . . . . ?
C6 C7 C8 C9 2.2(2) . . . . ?
C5 C4 C9 N1 -179.60(12) . . . . ?
C3 C4 C9 N1 -0.6(2) . . . . ?
C5 C4 C9 C8 0.17(19) . . . . ?
C3 C4 C9 C8 179.13(12) . . . . ?
C7 C8 C9 N1 177.70(12) . . . . ?
N2 C8 C9 N1 -3.32(17) . . . . ?
C7 C8 C9 C4 -2.09(19) . . . . ?
N2 C8 C9 C4 176.90(11) . . . . ?
O1 C10 C11 N3 164.75(12) . . . . ?
N2 C10 C11 N3 -15.83(16) . . . . ?
C2 C1 N1 C9 -0.5(2) . . . . ?
C4 C9 N1 C1 1.1(2) . . . . ?
C8 C9 N1 C1 -178.67(12) . . . . ?
O1 C10 N2 C8 -10.9(2) . . . . ?
C11 C10 N2 C8 169.71(12) . . . . ?
C7 C8 N2 C10 10.4(2) . . . . ?
C9 C8 N2 C10 -168.57(12) . . . . ?
C10 C11 N3 C13 153.76(11) . . . . ?
C10 C11 N3 C12 -81.35(13) . . . . ?
C12 C13 N3 C11 -174.15(10) 2_665 . . . ?
C12 C13 N3 C12 59.41(14) 2_665 . . . ?
C13 C12 N3 C11 173.13(10) 2_665 . . . ?
C13 C12 N3 C13 -59.70(14) 2_665 . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101807578
