#------------------------------------------------------------------------------
#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517417.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_4517417
loop_
_publ_author_name
'Brahma, Rinki'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Self-Assemblies of Zinc Complexes for Aggregation-Induced Emission
 Luminogen Precursors.
;
_journal_issue                   7
_journal_name_full               'ACS omega'
_journal_page_first              3774
_journal_page_last               3785
_journal_paper_doi               10.1021/acsomega.0c00136
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C42 H36 N8 O20 Zn2'
_chemical_formula_weight         1103.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.7150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0343(8)
_cell_length_b                   13.6328(5)
_cell_length_c                   15.1548(6)
_cell_measurement_reflns_used    9018
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.34
_cell_volume                     4473.0(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            78651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.044
_diffrn_reflns_theta_max         25.044
_diffrn_reflns_theta_min         1.765
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       Block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3065
_reflns_number_total             3966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c00136_si_005.cif
_cod_data_source_block           Zn_pyridine-4-carboxamide_3NBA
_cod_depositor_comments
'Adding full bibliography for 4517414--4517418.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4517417
_shelx_shelxl_version_number     2014/7
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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
Zn1 Zn 0.46929(2) 0.12924(2) 0.36251(2) 0.03820(12) Uani 1 1 d . . . . .
O2 O 0.56143(8) 0.11981(13) 0.40854(12) 0.0465(4) Uani 1 1 d . . . . .
O5 O 0.45256(9) 0.15515(14) 0.53367(15) 0.0578(5) Uani 1 1 d . . . . .
O6 O 0.38720(9) 0.13307(14) 0.40574(14) 0.0561(5) Uani 1 1 d . . . . .
O1 O 0.57205(9) 0.11409(15) 0.26755(12) 0.0611(6) Uani 1 1 d . . . . .
N3 N 0.47205(8) 0.28538(16) 0.35389(13) 0.0400(5) Uani 1 1 d . . . . .
O9 O 0.46920(10) -0.02319(16) 0.37703(17) 0.0727(7) Uani 1 1 d D . . . .
O7 O 0.17041(10) 0.07741(18) 0.40933(18) 0.0757(7) Uani 1 1 d . . . . .
C1 C 0.59365(11) 0.11588(15) 0.34834(16) 0.0361(5) Uani 1 1 d . . . . .
N2 N 0.17616(11) 0.10333(18) 0.4867(2) 0.0584(7) Uani 1 1 d . . . . .
C9 C 0.34514(12) 0.15022(17) 0.53699(17) 0.0394(6) Uani 1 1 d . . . . .
C10 C 0.28676(11) 0.12523(16) 0.49113(18) 0.0396(6) Uani 1 1 d . . . . .
H10 H 0.2807 0.1061 0.4312 0.048 Uiso 1 1 calc R U . . .
C2 C 0.66254(11) 0.11441(16) 0.37704(16) 0.0346(5) Uani 1 1 d . . . . .
O8 O 0.13276(10) 0.1093(2) 0.5259(2) 0.0907(8) Uani 1 1 d . . . . .
O10 O 0.41401(11) 0.63844(15) 0.3348(2) 0.0933(9) Uani 1 1 d . . . . .
O3 O 0.74810(13) 0.1213(2) 0.64135(17) 0.0956(9) Uani 1 1 d . . . . .
C7 C 0.68884(11) 0.12058(16) 0.46744(17) 0.0390(6) Uani 1 1 d . . . . .
H7 H 0.6644 0.1220 0.5113 0.047 Uiso 1 1 calc R U . . .
O4 O 0.83597(11) 0.14768(17) 0.60600(19) 0.0877(9) Uani 1 1 d . . . . .
N1 N 0.78077(13) 0.13184(17) 0.5860(2) 0.0623(7) Uani 1 1 d . . . . .
N4 N 0.51541(14) 0.6494(2) 0.3788(2) 0.0649(8) Uani 1 1 d D . . . .
C20 C 0.46408(12) 0.5997(2) 0.35452(18) 0.0476(7) Uani 1 1 d . . . . .
C14 C 0.35229(13) 0.1799(2) 0.62576(18) 0.0524(7) Uani 1 1 d . . . . .
H14 H 0.3913 0.1974 0.6567 0.063 Uiso 1 1 calc R U . . .
C15 C 0.51637(12) 0.3374(2) 0.40516(18) 0.0461(6) Uani 1 1 d . . . . .
H15 H 0.5482 0.3042 0.4420 0.055 Uiso 1 1 calc R U . . .
C17 C 0.46906(11) 0.48975(19) 0.35303(15) 0.0417(6) Uani 1 1 d . . . . .
C11 C 0.23778(12) 0.12931(17) 0.53591(19) 0.0447(6) Uani 1 1 d . . . . .
C19 C 0.42642(12) 0.3353(2) 0.30183(17) 0.0452(6) Uani 1 1 d . . . . .
H19 H 0.3953 0.3000 0.2654 0.054 Uiso 1 1 calc R U . . .
C3 C 0.70008(12) 0.11021(19) 0.31372(19) 0.0485(7) Uani 1 1 d . . . . .
H3 H 0.6824 0.1050 0.2532 0.058 Uiso 1 1 calc R U . . .
C8 C 0.39914(12) 0.14606(17) 0.4895(2) 0.0447(6) Uani 1 1 d . . . . .
C16 C 0.51688(12) 0.4380(2) 0.40572(18) 0.0483(7) Uani 1 1 d . . . . .
H16 H 0.5492 0.4715 0.4413 0.058 Uiso 1 1 calc R U . . .
C6 C 0.75278(12) 0.12464(17) 0.49045(19) 0.0461(7) Uani 1 1 d . . . . .
C5 C 0.79072(13) 0.12202(19) 0.4283(2) 0.0551(8) Uani 1 1 d . . . . .
H5 H 0.8334 0.1257 0.4459 0.066 Uiso 1 1 calc R U . . .
C18 C 0.42338(12) 0.4350(2) 0.29966(17) 0.0454(6) Uani 1 1 d . . . . .
H18 H 0.3908 0.4663 0.2625 0.054 Uiso 1 1 calc R U . . .
C13 C 0.30232(15) 0.1838(2) 0.6689(2) 0.0614(8) Uani 1 1 d . . . . .
H13 H 0.3079 0.2039 0.7285 0.074 Uiso 1 1 calc R U . . .
C12 C 0.24445(15) 0.1581(2) 0.6244(2) 0.0582(8) Uani 1 1 d . . . . .
H12 H 0.2107 0.1601 0.6531 0.070 Uiso 1 1 calc R U . . .
C4 C 0.76388(13) 0.1137(2) 0.3392(2) 0.0584(8) Uani 1 1 d . . . . .
H4 H 0.7886 0.1104 0.2958 0.070 Uiso 1 1 calc R U . . .
C21 C 0.42147(17) -0.0878(3) 0.3447(3) 0.0894(12) Uani 1 1 d . . . . .
H21A H 0.3834 -0.0522 0.3296 0.134 Uiso 1 1 calc R U . . .
H21B H 0.4180 -0.1356 0.3901 0.134 Uiso 1 1 calc R U . . .
H21C H 0.4300 -0.1204 0.2922 0.134 Uiso 1 1 calc R U . . .
H9R H 0.4987(14) -0.053(3) 0.408(2) 0.103(14) Uiso 1 1 d D . . . .
H4A H 0.5187(15) 0.710(2) 0.394(2) 0.071(11) Uiso 1 1 d . . . . .
H4B H 0.5492(12) 0.620(2) 0.397(3) 0.092(14) Uiso 1 1 d 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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O2 124.77(8) 2_655 . ?
O1 Zn1 O6 92.88(9) 2_655 . ?
O2 Zn1 O6 141.71(8) . . ?
O1 Zn1 O9 89.54(9) 2_655 . ?
O2 Zn1 O9 85.47(7) . . ?
O6 Zn1 O9 88.47(9) . . ?
O1 Zn1 N3 93.16(8) 2_655 . ?
O2 Zn1 N3 92.65(7) . . ?
O6 Zn1 N3 91.79(7) . . ?
O9 Zn1 N3 177.27(8) . . ?
C1 O2 Zn1 114.72(15) . . ?
C8 O6 Zn1 107.23(17) . . ?
C1 O1 Zn1 171.92(19) . 2_655 ?
C15 N3 C19 117.4(2) . . ?
C15 N3 Zn1 121.41(17) . . ?
C19 N3 Zn1 120.98(16) . . ?
C21 O9 Zn1 127.5(2) . . ?
C21 O9 H9R 111(3) . . ?
Zn1 O9 H9R 122(3) . . ?
O1 C1 O2 123.9(2) . . ?
O1 C1 C2 118.2(2) . . ?
O2 C1 C2 117.9(2) . . ?
O7 N2 O8 122.9(3) . . ?
O7 N2 C11 119.0(3) . . ?
O8 N2 C11 118.2(3) . . ?
C14 C9 C10 119.1(3) . . ?
C14 C9 C8 121.3(2) . . ?
C10 C9 C8 119.6(2) . . ?
C11 C10 C9 118.8(2) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C3 C2 C7 119.7(2) . . ?
C3 C2 C1 120.3(2) . . ?
C7 C2 C1 120.0(2) . . ?
C2 C7 C6 117.9(2) . . ?
C2 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
O3 N1 O4 122.9(3) . . ?
O3 N1 C6 118.7(3) . . ?
O4 N1 C6 118.3(3) . . ?
C20 N4 H4A 127(2) . . ?
C20 N4 H4B 121(3) . . ?
H4A N4 H4B 110(3) . . ?
O10 C20 N4 122.9(3) . . ?
O10 C20 C17 119.8(3) . . ?
N4 C20 C17 117.2(3) . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
N3 C15 C16 122.7(2) . . ?
N3 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C18 C17 C16 116.9(2) . . ?
C18 C17 C20 119.9(2) . . ?
C16 C17 C20 123.2(2) . . ?
C12 C11 C10 122.6(3) . . ?
C12 C11 N2 119.0(3) . . ?
C10 C11 N2 118.4(3) . . ?
N3 C19 C18 123.3(2) . . ?
N3 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O5 C8 O6 123.6(3) . . ?
O5 C8 C9 119.5(3) . . ?
O6 C8 C9 116.9(2) . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C5 C6 C7 123.1(3) . . ?
C5 C6 N1 118.8(3) . . ?
C7 C6 N1 118.1(3) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
Zn1 O1 2.0222(18) 2_655 ?
Zn1 O2 2.0245(17) . ?
Zn1 O6 2.0357(19) . ?
Zn1 O9 2.090(2) . ?
Zn1 N3 2.134(2) . ?
O2 C1 1.257(3) . ?
O5 C8 1.247(3) . ?
O6 C8 1.260(3) . ?
O1 C1 1.229(3) . ?
O1 Zn1 2.0222(18) 2_655 ?
N3 C15 1.334(3) . ?
N3 C19 1.342(3) . ?
O9 C21 1.390(4) . ?
O9 H9R 0.832(18) . ?
O7 N2 1.208(3) . ?
C1 C2 1.499(3) . ?
N2 O8 1.219(3) . ?
N2 C11 1.466(4) . ?
C9 C14 1.385(4) . ?
C9 C10 1.386(3) . ?
C9 C8 1.502(4) . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C2 C3 1.380(4) . ?
C2 C7 1.387(3) . ?
O10 C20 1.209(3) . ?
O3 N1 1.211(4) . ?
C7 C6 1.388(4) . ?
C7 H7 0.9300 . ?
O4 N1 1.217(4) . ?
N1 C6 1.468(4) . ?
N4 C20 1.311(4) . ?
N4 H4A 0.85(3) . ?
N4 H4B 0.844(19) . ?
C20 C17 1.504(4) . ?
C14 C13 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C17 C18 1.386(3) . ?
C17 C16 1.391(3) . ?
C11 C12 1.379(4) . ?
C19 C18 1.361(4) . ?
C19 H19 0.9300 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C16 H16 0.9300 . ?
C6 C5 1.371(4) . ?
C5 C4 1.374(4) . ?
C5 H5 0.9300 . ?
C18 H18 0.9300 . ?
C13 C12 1.372(4) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346545
