#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:09:46 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265951 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242400.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_7242400
loop_
_publ_author_name
'Tseng, Tien-Wen'
'Luo, Tzuoo-Tsair'
'Kan, Shou-Ju'
'Nguyen, Doan Duy-An'
_publ_section_title
;
 Auxiliary ligand-modulated trisimidazole-based coordination polymers:
 syntheses, structures and photoluminescence properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3434
_journal_page_last               3443
_journal_paper_doi               10.1039/D1CE00068C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C44 H36 N12 O12 S2 Zn2'
_chemical_formula_sum            'C44 H36 N12 O12 S2 Zn2'
_chemical_formula_weight         1119.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1005(2)
_cell_length_b                   14.6180(4)
_cell_length_c                   19.3710(5)
_cell_measurement_reflns_used    4434
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.53
_cell_volume                     2841.42(12)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX2'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19942
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.9526
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0623P)²+0.1201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                3909
_reflns_number_total             5050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce00068c2.cif
_cod_data_source_block           ch18503
_cod_depositor_comments
'Adding full bibliography for 7242400--7242404.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5536(3) 0.6467(2) 0.71599(14) 0.0288(7) Uani 1 1 d . . .
H1 H 0.4725 0.6259 0.7310 0.035 Uiso 1 1 calc R . .
C2 C 0.7621(3) 0.6594(2) 0.70032(17) 0.0380(8) Uani 1 1 d . . .
H2 H 0.8551 0.6479 0.7033 0.046 Uiso 1 1 calc R . .
C3 C 0.6978(3) 0.7272(2) 0.66334(16) 0.0360(8) Uani 1 1 d . . .
H3 H 0.7361 0.7715 0.6358 0.043 Uiso 1 1 calc R . .
C4 C 0.4580(3) 0.7757(2) 0.64306(14) 0.0258(7) Uani 1 1 d . . .
C5 C 0.4693(3) 0.8138(2) 0.57854(15) 0.0285(7) Uani 1 1 d . . .
H5 H 0.5466 0.8042 0.5558 0.034 Uiso 1 1 calc R . .
C6 C 0.3635(3) 0.8665(2) 0.54815(14) 0.0284(7) Uani 1 1 d . . .
C7 C 0.4795(4) 0.8981(3) 0.44370(19) 0.0730(15) Uani 1 1 d . . .
H7 H 0.5632 0.8709 0.4590 0.088 Uiso 1 1 calc R . .
C8 C 0.4443(3) 0.9378(3) 0.38219(19) 0.0669(13) Uani 1 1 d . . .
H8 H 0.5000 0.9438 0.3461 0.080 Uiso 1 1 calc R . .
C9 C 0.2768(3) 0.9495(2) 0.43992(14) 0.0273(7) Uani 1 1 d . . .
H9 H 0.1924 0.9657 0.4534 0.033 Uiso 1 1 calc R . .
C10 C 0.2503(3) 0.8802(2) 0.58056(15) 0.0306(7) Uani 1 1 d . . .
H10 H 0.1780 0.9153 0.5589 0.037 Uiso 1 1 calc R . .
C11 C 0.2446(3) 0.84164(19) 0.64530(15) 0.0251(6) Uani 1 1 d . . .
C12 C 0.3482(3) 0.78937(19) 0.67748(14) 0.0264(7) Uani 1 1 d . . .
H12 H 0.3434 0.7637 0.7222 0.032 Uiso 1 1 calc R . .
C13 C 0.0397(3) 0.9254(2) 0.66644(15) 0.0277(7) Uani 1 1 d . . .
H13 H 0.0439 0.9704 0.6313 0.033 Uiso 1 1 calc R . .
C14 C -0.0232(3) 0.8454(2) 0.75021(16) 0.0369(8) Uani 1 1 d . . .
H14 H -0.0740 0.8248 0.7856 0.044 Uiso 1 1 calc R . .
C15 C 0.0882(3) 0.8060(2) 0.73389(16) 0.0361(8) Uani 1 1 d . . .
H15 H 0.1307 0.7532 0.7547 0.043 Uiso 1 1 calc R . .
C16 C 0.9341(3) 0.4382(2) 0.71454(15) 0.0317(7) Uani 1 1 d . . .
C17 C 0.9864(3) 0.3700(2) 0.66718(15) 0.0306(7) Uani 1 1 d . . .
C18 C 0.9091(4) 0.2981(3) 0.6413(2) 0.0644(12) Uani 1 1 d . . .
H18 H 0.8209 0.2921 0.6533 0.077 Uiso 1 1 calc R . .
C19 C 0.9573(4) 0.2339(3) 0.5978(2) 0.0693(13) Uani 1 1 d . . .
H19 H 0.9013 0.1855 0.5791 0.083 Uiso 1 1 calc R . .
C20 C 1.0854(3) 0.2400(2) 0.58165(16) 0.0382(8) Uani 1 1 d . A .
C21 C 1.1644(3) 0.3119(2) 0.60714(17) 0.0439(9) Uani 1 1 d . . .
H21 H 1.2531 0.3169 0.5956 0.053 Uiso 1 1 calc R . .
C22 C 1.1153(3) 0.3770(2) 0.64955(17) 0.0383(8) Uani 1 1 d . . .
H22 H 1.1702 0.4266 0.6667 0.046 Uiso 1 1 calc R . .
N1 N 0.6713(2) 0.60887(17) 0.73341(12) 0.0299(6) Uani 1 1 d . . .
N2 N 0.5650(2) 0.71959(16) 0.67342(12) 0.0256(5) Uani 1 1 d . . .
N3 N 0.3715(2) 0.90406(18) 0.48045(12) 0.0337(6) Uani 1 1 d . . .
N4 N 0.3160(2) 0.96862(18) 0.37907(13) 0.0313(6) Uani 1 1 d . . .
N5 N 0.1294(2) 0.85769(17) 0.68040(12) 0.0266(6) Uani 1 1 d . . .
N6 N -0.0542(2) 0.92096(16) 0.70786(12) 0.0268(6) Uani 1 1 d . . .
O1 O 0.8212(2) 0.41738(15) 0.73392(11) 0.0390(5) Uani 1 1 d . . .
O2 O 0.9969(2) 0.50836(15) 0.73166(12) 0.0395(6) Uani 1 1 d . . .
O3 O 1.0362(5) 0.0880(3) 0.5089(2) 0.0541(12) Uiso 0.55 1 d P A 1
O3' O 1.0434(5) 0.1339(4) 0.4775(3) 0.0508(14) Uiso 0.45 1 d P A 2
O4 O 1.2188(3) 0.09129(17) 0.58321(15) 0.0693(8) Uani 1 1 d . A .
O5 O 1.2430(3) 0.1936(2) 0.49184(14) 0.0832(10) Uani 1 1 d . A .
O6 O 1.2475(3) 0.10031(19) 0.73059(15) 0.0666(8) Uani 1 1 d . . .
H6A H 1.3323 0.0681 0.7437 0.080 Uiso 1 1 d R . .
H6B H 1.2597 0.1327 0.6887 0.080 Uiso 1 1 d R . .
S1 S 1.14983(8) 0.15210(7) 0.53205(5) 0.0516(3) Uani 1 1 d . . .
Zn1 Zn 0.71799(3) 0.49518(2) 0.788342(16) 0.02395(13) 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'
S S 0.1246 0.1234 '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
N1 C1 N2 110.3(3) . . ?
N1 C1 H1 124.8 . . ?
N2 C1 H1 124.8 . . ?
C3 C2 N1 109.5(3) . . ?
C3 C2 H2 125.3 . . ?
N1 C2 H2 125.3 . . ?
C2 C3 N2 106.4(3) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C12 C4 C5 122.3(3) . . ?
C12 C4 N2 119.9(3) . . ?
C5 C4 N2 117.7(3) . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C10 C6 C5 121.6(3) . . ?
C10 C6 N3 119.8(2) . . ?
C5 C6 N3 118.6(3) . . ?
C8 C7 N3 106.7(3) . . ?
C8 C7 H7 126.6 . . ?
N3 C7 H7 126.6 . . ?
C7 C8 N4 109.7(3) . . ?
C7 C8 H8 125.1 . . ?
N4 C8 H8 125.1 . . ?
N4 C9 N3 111.3(3) . . ?
N4 C9 H9 124.4 . . ?
N3 C9 H9 124.4 . . ?
C6 C10 C11 118.4(3) . . ?
C6 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 N5 118.9(2) . . ?
C12 C11 N5 119.3(3) . . ?
C4 C12 C11 118.2(3) . . ?
C4 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
N6 C13 N5 110.9(3) . . ?
N6 C13 H13 124.5 . . ?
N5 C13 H13 124.5 . . ?
C15 C14 N6 110.0(3) . . ?
C15 C14 H14 125.0 . . ?
N6 C14 H14 125.0 . . ?
C14 C15 N5 105.9(3) . . ?
C14 C15 H15 127.0 . . ?
N5 C15 H15 127.0 . . ?
O2 C16 O1 124.7(3) . . ?
O2 C16 C17 120.9(3) . . ?
O1 C16 C17 114.4(3) . . ?
C18 C17 C22 118.5(3) . . ?
C18 C17 C16 120.7(3) . . ?
C22 C17 C16 120.8(3) . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 S1 119.5(3) . . ?
C21 C20 S1 120.9(2) . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C1 N1 C2 106.4(2) . . ?
C1 N1 Zn1 129.4(2) . . ?
C2 N1 Zn1 124.01(19) . . ?
C1 N2 C3 107.4(2) . . ?
C1 N2 C4 125.9(2) . . ?
C3 N2 C4 126.6(2) . . ?
C9 N3 C7 106.5(3) . . ?
C9 N3 C6 127.9(2) . . ?
C7 N3 C6 125.6(2) . . ?
C9 N4 C8 105.7(3) . . ?
C9 N4 Zn1 132.7(2) . 4_575 ?
C8 N4 Zn1 120.0(2) . 4_575 ?
C13 N5 C15 107.4(2) . . ?
C13 N5 C11 126.1(2) . . ?
C15 N5 C11 126.5(2) . . ?
C13 N6 C14 105.7(2) . . ?
C13 N6 Zn1 131.2(2) . 2_556 ?
C14 N6 Zn1 122.99(19) . 2_556 ?
C16 O1 Zn1 125.1(2) . . ?
H6A O6 H6B 105.2 . . ?
O5 S1 O3' 99.3(3) . . ?
O5 S1 O4 109.84(17) . . ?
O3' S1 O4 130.3(3) . . ?
O5 S1 O3 129.0(2) . . ?
O3' S1 O3 35.9(2) . . ?
O4 S1 O3 96.5(2) . . ?
O5 S1 C20 107.11(18) . . ?
O3' S1 C20 104.0(2) . . ?
O4 S1 C20 104.56(15) . . ?
O3 S1 C20 107.3(2) . . ?
O1 Zn1 N6 101.63(10) . 2_546 ?
O1 Zn1 N4 113.18(10) . 4_676 ?
N6 Zn1 N4 116.44(10) 2_546 4_676 ?
O1 Zn1 N1 107.91(10) . . ?
N6 Zn1 N1 109.06(9) 2_546 . ?
N4 Zn1 N1 108.21(10) 4_676 . ?
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 1.320(3) . ?
C1 N2 1.361(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.345(4) . ?
C2 N1 1.390(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C12 1.372(4) . ?
C4 C5 1.385(4) . ?
C4 N2 1.429(3) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.380(4) . ?
C6 N3 1.432(3) . ?
C7 C8 1.337(5) . ?
C7 N3 1.372(4) . ?
C7 H7 0.9500 . ?
C8 N4 1.367(4) . ?
C8 H8 0.9500 . ?
C9 N4 1.316(4) . ?
C9 N3 1.341(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 N5 1.433(4) . ?
C12 H12 0.9500 . ?
C13 N6 1.312(3) . ?
C13 N5 1.349(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.335(4) . ?
C14 N6 1.390(4) . ?
C14 H14 0.9500 . ?
C15 N5 1.384(4) . ?
C15 H15 0.9500 . ?
C16 O2 1.232(4) . ?
C16 O1 1.277(4) . ?
C16 C17 1.491(4) . ?
C17 C18 1.371(5) . ?
C17 C22 1.387(4) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(4) . ?
C20 S1 1.772(3) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
N1 Zn1 2.000(2) . ?
N4 Zn1 1.988(2) 4_575 ?
N6 Zn1 1.987(2) 2_556 ?
O1 Zn1 1.934(2) . ?
O3 S1 1.510(5) . ?
O3' S1 1.443(5) . ?
O4 S1 1.449(3) . ?
O5 S1 1.424(3) . ?
O6 H6A 0.9844 . ?
O6 H6B 0.9594 . ?
Zn1 N6 1.987(2) 2_546 ?
Zn1 N4 1.988(2) 4_676 ?
