#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:52:17 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705263.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_7705263
loop_
_publ_author_name
'Xu, Bo-Wei'
'Niu, Ru-Jie'
'Liu, Quan'
'Yang, Jun-Yi'
'Zhang, Wen-Hua'
'Young, David J.'
_publ_section_title
;
 Similarities and differences between Mn(II) and Zn(II) coordination
 polymers supported by porphyrin-based ligands: synthesis, structures and
 nonlinear optical properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12622
_journal_page_last               12631
_journal_paper_doi               10.1039/d0dt02450c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C44 H32 N8 Zn'
_chemical_formula_sum            'C44 H32 N8 Zn'
_chemical_formula_weight         738.14
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.004(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.6289(18)
_cell_length_b                   9.5751(5)
_cell_length_c                   14.6667(8)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.69
_cell_measurement_theta_min      4.20
_cell_volume                     4417.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_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           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.876
_diffrn_reflns_theta_min         4.199
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4193
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0834
_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)+(0.1442P)²+10.8865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3480
_reflns_number_total             4193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02450c2.cif
_cod_data_source_block           ZN-TMPP
_cod_depositor_comments
'Adding full bibliography for 7705260--7705263.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705263
_publcif_datablock.id            {e0687b83-f768-48a4-b7bd-e1cc96c9d7ab}
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.960
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 0.74145(3) 0.19208(10) 0.49309(6) 0.0415(4) Uani 0.5 1 d . U P . .
N1 N 0.78457(12) 0.1785(4) 0.6168(2) 0.0658(11) Uani 1 1 d . . . . .
N2 N 0.69964(11) 0.2816(4) 0.5730(2) 0.0599(9) Uani 1 1 d . . . . .
N4 N 0.7132(2) 0.0132(4) 0.9440(3) 0.1007(18) Uani 1 1 d . . . . .
C1 C 0.4824(9) 0.614(5) 0.366(2) 0.170(11) Uani 0.42(2) 1 d . U P A 1
H1A H 0.468772 0.629244 0.422375 0.255 Uiso 0.42(2) 1 calc R U P A 1
H1B H 0.462493 0.566776 0.320654 0.255 Uiso 0.42(2) 1 calc R U P A 1
H1C H 0.490729 0.703945 0.341830 0.255 Uiso 0.42(2) 1 calc R U P A 1
N3 N 0.5254(5) 0.382(3) 0.3837(14) 0.128(5) Uani 0.42(2) 1 d G U P A 1
C2 C 0.5207(6) 0.526(3) 0.3872(15) 0.120(6) Uani 0.42(2) 1 d G U P A 1
C3 C 0.5559(8) 0.610(2) 0.4101(19) 0.128(6) Uani 0.42(2) 1 d G U P A 1
H3 H 0.552627 0.708949 0.412488 0.153 Uiso 0.42(2) 1 calc R U P A 1
C4 C 0.5959(6) 0.551(3) 0.4293(19) 0.114(5) Uani 0.42(2) 1 d G U P A 1
H4 H 0.619988 0.608676 0.444951 0.137 Uiso 0.42(2) 1 calc R U P A 1
C5 C 0.6007(5) 0.407(3) 0.4258(18) 0.091(6) Uani 0.42(2) 1 d G U P A 1
C6 C 0.5654(7) 0.322(2) 0.4030(18) 0.122(5) Uani 0.42(2) 1 d G U P A 1
H6 H 0.568707 0.223630 0.400549 0.147 Uiso 0.42(2) 1 calc R U P A 1
C1A C 0.4706(5) 0.494(4) 0.3616(10) 0.166(9) Uani 0.58(2) 1 d . U P A 2
H1A1 H 0.452647 0.410384 0.360388 0.249 Uiso 0.58(2) 1 calc R U P A 2
H1A2 H 0.466471 0.540689 0.301943 0.249 Uiso 0.58(2) 1 calc R U P A 2
H1A3 H 0.462849 0.557667 0.409397 0.249 Uiso 0.58(2) 1 calc R U P A 2
N3A N 0.5450(4) 0.5623(18) 0.3853(9) 0.122(4) Uani 0.58(2) 1 d G U P A 2
C2A C 0.5160(3) 0.453(2) 0.3816(10) 0.124(5) Uani 0.58(2) 1 d G U P A 2
C3A C 0.5303(4) 0.317(2) 0.3980(11) 0.134(5) Uani 0.58(2) 1 d G U P A 2
H3A H 0.510481 0.241842 0.395443 0.161 Uiso 0.58(2) 1 calc R U P A 2
C4A C 0.5735(5) 0.2904(16) 0.4181(12) 0.114(4) Uani 0.58(2) 1 d G U P A 2
H4A H 0.583183 0.197493 0.429279 0.137 Uiso 0.58(2) 1 calc R U P A 2
C5A C 0.6024(3) 0.4000(18) 0.4218(11) 0.078(3) Uani 0.58(2) 1 d G U P A 2
C6A C 0.5882(4) 0.5359(17) 0.4054(10) 0.099(4) Uani 0.58(2) 1 d G U P A 2
H6A H 0.607950 0.610838 0.407979 0.118 Uiso 0.58(2) 1 calc R U P A 2
C7 C 0.64719(14) 0.3597(5) 0.4466(3) 0.0648(12) Uani 1 1 d . . . . .
C8 C 0.65965(14) 0.3222(5) 0.5372(3) 0.0602(11) Uani 1 1 d . . . . .
C9 C 0.63135(13) 0.3178(4) 0.6079(3) 0.0578(10) Uani 1 1 d . . . . .
H9 H 0.602113 0.342692 0.601518 0.069 Uiso 1 1 calc R U . . .
C10 C 0.65420(13) 0.2715(4) 0.6850(2) 0.0533(9) Uani 1 1 d . . . . .
H10 H 0.643854 0.255578 0.742641 0.064 Uiso 1 1 calc R U . . .
C11 C 0.69707(13) 0.2508(4) 0.6636(2) 0.0517(9) Uani 1 1 d . . . . .
C12 C 0.73048(13) 0.1990(4) 0.7247(2) 0.0509(9) Uani 1 1 d . . . . .
C13 C 0.72056(13) 0.1715(4) 0.8204(2) 0.0543(10) Uani 1 1 d . . . . .
C14 C 0.70805(13) 0.2769(4) 0.8764(3) 0.0555(10) Uani 1 1 d . . . . .
H14 H 0.708113 0.370693 0.855316 0.067 Uiso 1 1 calc R U . . .
C15 C 0.69566(14) 0.2498(4) 0.9606(2) 0.0540(10) Uani 1 1 d . . . . .
H15 H 0.686293 0.323431 0.996926 0.065 Uiso 1 1 calc R U . . .
C16 C 0.69681(18) 0.1171(5) 0.9920(3) 0.0742(14) Uani 1 1 d . . . . .
C17 C 0.72352(19) 0.0414(5) 0.8583(3) 0.0821(17) Uani 1 1 d . . . . .
H17 H 0.733227 -0.033037 0.823055 0.099 Uiso 1 1 calc R U . . .
C18 C 0.6818(2) 0.0852(5) 1.0835(3) 0.102(2) Uani 1 1 d . . . . .
H18A H 0.676222 -0.015083 1.087865 0.153 Uiso 1 1 calc R U . . .
H18B H 0.655648 0.137414 1.090097 0.153 Uiso 1 1 calc R U . . .
H18C H 0.703776 0.112571 1.132396 0.153 Uiso 1 1 calc R U . . .
C19 C 0.77107(14) 0.1662(4) 0.7022(2) 0.0535(10) Uani 1 1 d . . . . .
C20 C 0.80667(13) 0.1197(4) 0.7660(2) 0.0545(10) Uani 1 1 d . . . . .
H20 H 0.806025 0.102798 0.829662 0.065 Uiso 1 1 calc R U . . .
C21 C 0.84062(13) 0.1051(4) 0.7188(2) 0.0559(10) Uani 1 1 d . . . . .
H21 H 0.868441 0.077134 0.742386 0.067 Uiso 1 1 calc R U . . .
C22 C 0.82631(14) 0.1404(5) 0.6253(2) 0.0582(10) 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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
Zn1 Zn1 N2 80.13(14) 7_656 . ?
Zn1 Zn1 N1 74.40(14) 7_656 7_656 ?
N2 Zn1 N1 88.17(12) . 7_656 ?
Zn1 Zn1 N1 71.95(14) 7_656 . ?
N2 Zn1 N1 86.15(13) . . ?
N1 Zn1 N1 146.35(7) 7_656 . ?
Zn1 Zn1 N2 66.15(13) 7_656 7_656 ?
N2 Zn1 N2 146.28(7) . 7_656 ?
N1 Zn1 N2 83.00(13) 7_656 7_656 ?
N1 Zn1 N2 83.56(13) . 7_656 ?
Zn1 Zn1 N4 170.45(14) 7_656 6 ?
N2 Zn1 N4 106.94(18) . 6 ?
N1 Zn1 N4 99.06(18) 7_656 6 ?
N1 Zn1 N4 114.33(18) . 6 ?
N2 Zn1 N4 106.57(16) 7_656 6 ?
C22 N1 C19 106.6(3) . . ?
C22 N1 Zn1 121.2(3) . 7_656 ?
C19 N1 Zn1 127.5(2) . 7_656 ?
C22 N1 Zn1 127.9(2) . . ?
C19 N1 Zn1 123.0(3) . . ?
Zn1 N1 Zn1 33.66(7) 7_656 . ?
C11 N2 C8 106.6(3) . . ?
C11 N2 Zn1 124.9(2) . . ?
C8 N2 Zn1 121.6(2) . . ?
C11 N2 Zn1 126.1(3) . 7_656 ?
C8 N2 Zn1 125.9(2) . 7_656 ?
Zn1 N2 Zn1 33.72(7) . 7_656 ?
C16 N4 C17 118.6(4) . . ?
C16 N4 Zn1 129.6(3) . 6_556 ?
C17 N4 Zn1 110.2(3) . 6_556 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N3 C6 120.0 . . ?
C3 C2 N3 120.0 . . ?
C3 C2 C1 109.6(18) . . ?
N3 C2 C1 130.4(18) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C7 127.1(16) . . ?
C4 C5 C7 112.9(16) . . ?
C5 C6 N3 120.0 . . ?
C5 C6 H6 120.0 . . ?
N3 C6 H6 120.0 . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C2A N3A C6A 120.0 . . ?
C3A C2A N3A 120.0 . . ?
C3A C2A C1A 124.8(12) . . ?
N3A C2A C1A 115.2(12) . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C7 115.1(10) . . ?
C6A C5A C7 124.9(10) . . ?
C5A C6A N3A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
N3A C6A H6A 120.0 . . ?
C8 C7 C22 125.5(4) . 7_656 ?
C8 C7 C5A 118.1(8) . . ?
C22 C7 C5A 116.4(7) 7_656 . ?
C8 C7 C5 115.7(11) . . ?
C22 C7 C5 118.8(11) 7_656 . ?
N2 C8 C7 126.5(4) . . ?
N2 C8 C9 109.4(3) . . ?
C7 C8 C9 124.0(4) . . ?
C10 C9 C8 107.1(4) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C9 C10 C11 107.2(3) . . ?
C9 C10 H10 126.4 . . ?
C11 C10 H10 126.4 . . ?
N2 C11 C12 125.3(3) . . ?
N2 C11 C10 109.6(3) . . ?
C12 C11 C10 125.0(3) . . ?
C19 C12 C11 125.4(3) . . ?
C19 C12 C13 118.1(3) . . ?
C11 C12 C13 116.4(3) . . ?
C17 C13 C14 115.9(3) . . ?
C17 C13 C12 122.1(3) . . ?
C14 C13 C12 122.0(3) . . ?
C15 C14 C13 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 N4 120.8(4) . . ?
C15 C16 C18 119.8(4) . . ?
N4 C16 C18 119.4(4) . . ?
N4 C17 C13 123.1(4) . . ?
N4 C17 H17 118.5 . . ?
C13 C17 H17 118.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C12 125.4(3) . . ?
N1 C19 C20 108.6(3) . . ?
C12 C19 C20 125.9(3) . . ?
C21 C20 C19 107.8(3) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
C20 C21 C22 106.2(3) . . ?
C20 C21 H21 126.9 . . ?
C22 C21 H21 126.9 . . ?
N1 C22 C7 125.2(3) . 7_656 ?
N1 C22 C21 110.8(3) . . ?
C7 C22 C21 124.0(4) 7_656 . ?
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 Zn1 1.241(2) 7_656 ?
Zn1 N2 2.045(3) . ?
Zn1 N1 2.129(3) 7_656 ?
Zn1 N1 2.157(3) . ?
Zn1 N2 2.203(3) 7_656 ?
Zn1 N4 2.246(4) 6 ?
N1 C22 1.363(5) . ?
N1 C19 1.370(4) . ?
N2 C11 1.371(4) . ?
N2 C8 1.374(5) . ?
N4 C16 1.353(6) . ?
N4 C17 1.359(5) . ?
C1 C2 1.479(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N3 C2 1.3900 . ?
N3 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C7 1.538(13) . ?
C6 H6 0.9500 . ?
C1A C2A 1.489(12) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
N3A C2A 1.3900 . ?
N3A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C7 1.477(9) . ?
C6A H6A 0.9500 . ?
C7 C8 1.393(5) . ?
C7 C22 1.413(5) 7_656 ?
C8 C9 1.440(5) . ?
C9 C10 1.352(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.438(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(5) . ?
C12 C19 1.394(6) . ?
C12 C13 1.494(5) . ?
C13 C17 1.363(6) . ?
C13 C14 1.384(5) . ?
C14 C15 1.359(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.351(6) . ?
C15 H15 0.9500 . ?
C16 C18 1.501(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.456(5) . ?
C20 C21 1.345(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.439(5) . ?
C21 H21 0.9500 . ?
