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#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/17/7211795.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_7211795
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 New cyclic tetrameric and square-grid polymeric modes of supramolecular
 self-assembly of zinc tetra(4-pyridyl)porphyrin
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              52
_journal_paper_doi               10.1039/b914799c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C40 H24 N8 Zn'
_chemical_formula_sum            'C40 H24 N8 Zn'
_chemical_formula_weight         682.04
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.5744(3)
_cell_length_b                   23.5744(3)
_cell_length_c                   15.0025(3)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.36
_cell_volume                     8337.7(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ 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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1160
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43170
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.8855
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0657
_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)+(0.1043P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                4843
_reflns_number_total             9932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914799c.txt
_cod_data_source_block           so115sq7
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7211795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
Zn Zn 0.521760(16) 0.150921(16) 0.31497(3) 0.03777(15) Uani 1 1 d .
C1 C 0.47865(14) 0.27214(14) 0.3490(3) 0.0419(8) Uani 1 1 d .
C2 C 0.46508(15) 0.31067(15) 0.4197(2) 0.0456(9) Uani 1 1 d .
H2 H 0.4466 0.3463 0.4138 0.055 Uiso 1 1 calc R
C3 C 0.48364(16) 0.28676(15) 0.4966(3) 0.0492(9) Uani 1 1 d .
H3 H 0.4808 0.3025 0.5547 0.059 Uiso 1 1 calc R
C4 C 0.50829(15) 0.23336(14) 0.4733(2) 0.0424(8) Uani 1 1 d .
C5 C 0.53198(16) 0.19517(16) 0.5350(3) 0.0485(9) Uani 1 1 d .
C6 C 0.55187(16) 0.14089(15) 0.5152(3) 0.0467(9) Uani 1 1 d .
C7 C 0.57528(18) 0.10188(16) 0.5795(3) 0.0551(10) Uani 1 1 d .
H7 H 0.5799 0.1084 0.6416 0.066 Uiso 1 1 calc R
C8 C 0.58925(17) 0.05442(17) 0.5347(3) 0.0571(11) Uani 1 1 d .
H8 H 0.6050 0.0209 0.5599 0.068 Uiso 1 1 calc R
C9 C 0.57607(15) 0.06336(15) 0.4413(3) 0.0459(9) Uani 1 1 d .
C10 C 0.58868(14) 0.02570(14) 0.3726(3) 0.0419(8) Uani 1 1 d .
C11 C 0.58565(14) 0.03804(15) 0.2814(3) 0.0430(8) Uani 1 1 d .
C12 C 0.60135(16) 0.00087(17) 0.2097(3) 0.0504(10) Uani 1 1 d .
H12 H 0.6154 -0.0367 0.2153 0.061 Uiso 1 1 calc R
C13 C 0.59248(15) 0.02936(15) 0.1323(3) 0.0500(9) Uani 1 1 d .
H13 H 0.5995 0.0157 0.0738 0.060 Uiso 1 1 calc R
C14 C 0.57057(15) 0.08401(15) 0.1557(3) 0.0440(9) Uani 1 1 d .
C15 C 0.55553(16) 0.12630(16) 0.0943(3) 0.0475(9) Uani 1 1 d .
C16 C 0.53087(15) 0.17880(15) 0.1142(2) 0.0440(8) Uani 1 1 d .
C17 C 0.51530(16) 0.22155(16) 0.0495(3) 0.0531(10) Uani 1 1 d .
H17 H 0.5220 0.2202 -0.0130 0.064 Uiso 1 1 calc R
C18 C 0.48934(17) 0.26398(16) 0.0952(3) 0.0514(10) Uani 1 1 d .
H18 H 0.4732 0.2974 0.0705 0.062 Uiso 1 1 calc R
C19 C 0.49099(15) 0.24869(15) 0.1878(2) 0.0416(8) Uani 1 1 d .
C20 C 0.47100(14) 0.28197(14) 0.2575(2) 0.0382(8) Uani 1 1 d .
N21 N 0.50417(11) 0.22472(11) 0.38350(19) 0.0393(7) Uani 1 1 d .
N22 N 0.55273(12) 0.11688(12) 0.4320(2) 0.0439(7) Uani 1 1 d .
N23 N 0.56633(12) 0.08868(12) 0.2464(2) 0.0406(7) Uani 1 1 d .
N24 N 0.51608(12) 0.19645(12) 0.19757(19) 0.0416(7) Uani 1 1 d .
C25 C 0.53682(18) 0.21350(16) 0.6294(3) 0.0558(10) Uani 1 1 d .
C26 C 0.5784(2) 0.2484(3) 0.6578(4) 0.099(2) Uani 1 1 d .
H26 H 0.6052 0.2628 0.6163 0.119 Uiso 1 1 calc R
C27 C 0.5824(2) 0.2633(3) 0.7461(5) 0.105(2) Uani 1 1 d .
H27 H 0.6122 0.2883 0.7630 0.125 Uiso 1 1 calc R
N28 N 0.5480(2) 0.2454(2) 0.8084(3) 0.0837(13) Uani 1 1 d .
C29 C 0.5069(3) 0.2110(3) 0.7815(4) 0.108(2) Uani 1 1 d .
H29 H 0.4812 0.1966 0.8248 0.130 Uiso 1 1 calc R
C30 C 0.4996(3) 0.1951(2) 0.6937(3) 0.0931(17) Uani 1 1 d .
H30 H 0.4687 0.1713 0.6776 0.112 Uiso 1 1 calc R
C31 C 0.60942(16) -0.03127(15) 0.4000(3) 0.0470(9) Uani 1 1 d .
C32 C 0.57574(18) -0.06807(17) 0.4460(3) 0.0616(11) Uani 1 1 d .
H32 H 0.5379 -0.0581 0.4608 0.074 Uiso 1 1 calc R
C33 C 0.5978(2) -0.12081(17) 0.4710(3) 0.0648(12) Uani 1 1 d .
H33 H 0.5733 -0.1462 0.5015 0.078 Uiso 1 1 calc R
N34 N 0.64990(15) -0.13770(14) 0.4555(3) 0.0624(10) Uani 1 1 d .
C35 C 0.68231(19) -0.10098(19) 0.4131(4) 0.0713(13) Uani 1 1 d .
H35 H 0.7204 -0.1116 0.4012 0.086 Uiso 1 1 calc R
C36 C 0.66464(16) -0.04810(17) 0.3850(3) 0.0623(12) Uani 1 1 d .
H36 H 0.6904 -0.0234 0.3555 0.075 Uiso 1 1 calc R
C37 C 0.56723(17) 0.11438(16) -0.0023(3) 0.0495(9) Uani 1 1 d .
C38 C 0.6155(2) 0.1331(2) -0.0428(3) 0.0721(13) Uani 1 1 d .
H38 H 0.6426 0.1539 -0.0094 0.087 Uiso 1 1 calc R
C39 C 0.6256(2) 0.1221(2) -0.1326(3) 0.0790(14) Uani 1 1 d .
H39 H 0.6601 0.1348 -0.1587 0.095 Uiso 1 1 calc R
N40 N 0.5892(2) 0.09463(18) -0.1823(3) 0.0776(12) Uani 1 1 d .
C41 C 0.5414(3) 0.0761(2) -0.1423(4) 0.0904(16) Uani 1 1 d .
H41 H 0.5146 0.0557 -0.1770 0.108 Uiso 1 1 calc R
C42 C 0.5297(2) 0.0853(2) -0.0543(3) 0.0787(14) Uani 1 1 d .
H42 H 0.4954 0.0714 -0.0292 0.094 Uiso 1 1 calc R
C43 C 0.44188(15) 0.33695(14) 0.2323(2) 0.0397(8) Uani 1 1 d .
C44 C 0.38496(17) 0.33885(17) 0.2092(3) 0.0637(13) Uani 1 1 d .
H44 H 0.3634 0.3049 0.2049 0.076 Uiso 1 1 calc R
C45 C 0.35997(17) 0.39121(17) 0.1923(3) 0.0608(12) Uani 1 1 d .
H45 H 0.3207 0.3921 0.1785 0.073 Uiso 1 1 calc R
N46 N 0.38816(12) 0.44004(12) 0.19453(18) 0.0398(7) Uani 1 1 d .
C47 C 0.44319(16) 0.43659(17) 0.2121(3) 0.0554(11) Uani 1 1 d .
H47 H 0.4647 0.4706 0.2118 0.066 Uiso 1 1 calc R
C48 C 0.47105(16) 0.38637(15) 0.2308(3) 0.0545(11) Uani 1 1 d .
H48 H 0.5106 0.3866 0.2426 0.065 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'
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_3
N22 Zn N21 88.56(11) .
N22 Zn N24 161.76(12) .
N21 Zn N24 88.49(11) .
N22 Zn N23 88.15(11) .
N21 Zn N23 160.76(11) .
N24 Zn N23 88.73(11) .
N22 Zn N46 101.98(11) 7_566
N21 Zn N46 102.44(11) 7_566
N24 Zn N46 96.23(11) 7_566
N23 Zn N46 96.79(11) 7_566
N21 C1 C20 124.0(3) .
N21 C1 C2 109.6(3) .
C20 C1 C2 126.2(3) .
C3 C2 C1 107.1(3) .
C3 C2 H2 126.5 .
C1 C2 H2 126.5 .
C2 C3 C4 106.8(3) .
C2 C3 H3 126.6 .
C4 C3 H3 126.6 .
N21 C4 C5 125.5(3) .
N21 C4 C3 110.1(3) .
C5 C4 C3 124.4(3) .
C6 C5 C4 125.6(3) .
C6 C5 C25 116.3(3) .
C4 C5 C25 118.1(3) .
N22 C6 C5 125.3(3) .
N22 C6 C7 109.9(3) .
C5 C6 C7 124.9(4) .
C8 C7 C6 106.8(4) .
C8 C7 H7 126.6 .
C6 C7 H7 126.6 .
C7 C8 C9 108.0(3) .
C7 C8 H8 126.0 .
C9 C8 H8 126.0 .
N22 C9 C10 126.3(3) .
N22 C9 C8 108.4(3) .
C10 C9 C8 125.2(3) .
C9 C10 C11 125.5(3) .
C9 C10 C31 116.2(3) .
C11 C10 C31 118.3(3) .
N23 C11 C10 124.5(3) .
N23 C11 C12 109.2(3) .
C10 C11 C12 126.3(3) .
C13 C12 C11 107.4(3) .
C13 C12 H12 126.3 .
C11 C12 H12 126.3 .
C12 C13 C14 106.9(4) .
C12 C13 H13 126.5 .
C14 C13 H13 126.5 .
N23 C14 C15 125.2(3) .
N23 C14 C13 110.0(3) .
C15 C14 C13 124.7(4) .
C16 C15 C14 126.4(3) .
C16 C15 C37 116.6(3) .
C14 C15 C37 117.0(3) .
N24 C16 C15 124.8(3) .
N24 C16 C17 109.8(3) .
C15 C16 C17 125.4(3) .
C18 C17 C16 106.8(4) .
C18 C17 H17 126.6 .
C16 C17 H17 126.6 .
C17 C18 C19 106.9(3) .
C17 C18 H18 126.5 .
C19 C18 H18 126.5 .
N24 C19 C20 124.9(3) .
N24 C19 C18 109.9(3) .
C20 C19 C18 125.2(3) .
C19 C20 C1 126.8(3) .
C19 C20 C43 116.7(3) .
C1 C20 C43 116.3(3) .
C4 N21 C1 106.4(3) .
C4 N21 Zn 127.1(2) .
C1 N21 Zn 126.0(2) .
C6 N22 C9 106.9(3) .
C6 N22 Zn 127.5(2) .
C9 N22 Zn 125.5(2) .
C14 N23 C11 106.5(3) .
C14 N23 Zn 125.9(2) .
C11 N23 Zn 126.1(2) .
C16 N24 C19 106.6(3) .
C16 N24 Zn 127.3(2) .
C19 N24 Zn 125.8(2) .
C26 C25 C30 115.8(5) .
C26 C25 C5 122.3(4) .
C30 C25 C5 121.9(4) .
C25 C26 C27 120.7(6) .
C25 C26 H26 119.6 .
C27 C26 H26 119.6 .
N28 C27 C26 124.3(6) .
N28 C27 H27 117.9 .
C26 C27 H27 117.9 .
C27 N28 C29 115.7(5) .
N28 C29 C30 123.1(6) .
N28 C29 H29 118.5 .
C30 C29 H29 118.5 .
C25 C30 C29 120.3(6) .
C25 C30 H30 119.8 .
C29 C30 H30 119.8 .
C32 C31 C36 116.7(4) .
C32 C31 C10 121.5(3) .
C36 C31 C10 121.7(3) .
C31 C32 C33 119.0(4) .
C31 C32 H32 120.5 .
C33 C32 H32 120.5 .
N34 C33 C32 124.8(4) .
N34 C33 H33 117.6 .
C32 C33 H33 117.6 .
C33 N34 C35 115.4(4) .
N34 C35 C36 124.5(4) .
N34 C35 H35 117.8 .
C36 C35 H35 117.8 .
C31 C36 C35 119.7(4) .
C31 C36 H36 120.2 .
C35 C36 H36 120.2 .
C38 C37 C42 116.7(4) .
C38 C37 C15 121.6(4) .
C42 C37 C15 121.8(4) .
C37 C38 C39 120.9(5) .
C37 C38 H38 119.5 .
C39 C38 H38 119.5 .
N40 C39 C38 122.0(5) .
N40 C39 H39 119.0 .
C38 C39 H39 119.0 .
C39 N40 C41 117.1(4) .
N40 C41 C42 123.2(5) .
N40 C41 H41 118.4 .
C42 C41 H41 118.4 .
C41 C42 C37 120.1(5) .
C41 C42 H42 120.0 .
C37 C42 H42 120.0 .
C48 C43 C44 117.4(3) .
C48 C43 C20 120.7(3) .
C44 C43 C20 121.9(3) .
C43 C44 C45 118.9(4) .
C43 C44 H44 120.5 .
C45 C44 H44 120.5 .
N46 C45 C44 123.5(4) .
N46 C45 H45 118.2 .
C44 C45 H45 118.2 .
C47 N46 C45 116.2(3) .
C47 N46 Zn 119.3(2) 8_656
C45 N46 Zn 124.2(2) 8_656
N46 C47 C48 123.9(4) .
N46 C47 H47 118.1 .
C48 C47 H47 118.1 .
C43 C48 C47 119.9(3) .
C43 C48 H48 120.0 .
C47 C48 H48 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N22 2.064(3) .
Zn N21 2.063(3) .
Zn N24 2.067(3) .
Zn N23 2.077(3) .
Zn N46 2.140(3) 7_566
C1 N21 1.371(4) .
C1 C20 1.405(5) .
C1 C2 1.432(5) .
C2 C3 1.356(5) .
C2 H2 0.9500 .
C3 C4 1.430(5) .
C3 H3 0.9500 .
C4 N21 1.366(4) .
C4 C5 1.406(5) .
C5 C6 1.394(5) .
C5 C25 1.486(5) .
C6 N22 1.371(5) .
C6 C7 1.443(5) .
C7 C8 1.346(5) .
C7 H7 0.9500 .
C8 C9 1.450(5) .
C8 H8 0.9500 .
C9 N22 1.384(4) .
C9 C10 1.393(5) .
C10 C11 1.401(5) .
C10 C31 1.487(5) .
C11 N23 1.381(4) .
C11 C12 1.436(5) .
C12 C13 1.357(5) .
C12 H12 0.9500 .
C13 C14 1.432(5) .
C13 H13 0.9500 .
C14 N23 1.369(5) .
C14 C15 1.403(5) .
C15 C16 1.399(5) .
C15 C37 1.502(5) .
C16 N24 1.364(4) .
C16 C17 1.447(5) .
C17 C18 1.358(5) .
C17 H17 0.9500 .
C18 C19 1.436(5) .
C18 H18 0.9500 .
C19 N24 1.374(4) .
C19 C20 1.389(5) .
C20 C43 1.515(5) .
C25 C26 1.348(6) .
C25 C30 1.374(7) .
C26 C27 1.374(8) .
C26 H26 0.9500 .
C27 N28 1.307(7) .
C27 H27 0.9500 .
N28 C29 1.328(8) .
C29 C30 1.381(7) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.363(5) .
C31 C36 1.379(5) .
C32 C33 1.399(5) .
C32 H32 0.9500 .
C33 N34 1.312(5) .
C33 H33 0.9500 .
N34 C35 1.318(6) .
C35 C36 1.380(6) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.363(6) .
C37 C42 1.365(6) .
C38 C39 1.393(6) .
C38 H38 0.9500 .
C39 N40 1.308(6) .
C39 H39 0.9500 .
N40 C41 1.348(7) .
C41 C42 1.366(7) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.353(5) .
C43 C44 1.387(5) .
C44 C45 1.391(5) .
C44 H44 0.9500 .
C45 N46 1.330(5) .
C45 H45 0.9500 .
N46 C47 1.326(5) .
N46 Zn 2.140(3) 8_656
C47 C48 1.383(5) .
C47 H47 0.9500 .
C48 H48 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 -0.094 754 176 ' '
2 0.250 0.750 -0.033 595 108 ' '
3 0.750 0.750 0.060 754 176 ' '
4 0.750 0.250 -0.007 595 97 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139197418
