#------------------------------------------------------------------------------
#$Date: 2021-05-26 12:10:36 +0300 (Wed, 26 May 2021) $
#$Revision: 265505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/28/1562886.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_1562886
loop_
_publ_author_name
'Yang, Juan'
'Hu, Rui-Xiang'
'Zhang, Man-Bo'
_publ_section_title
;
 Construction of monomers and chains assembled by 3d/4f metals and
 4′-(4-carboxyphenyl)-2,2′:6′,2″-terpyridine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              398
_journal_page_last               403
_journal_paper_doi               10.1016/j.jssc.2012.07.002
_journal_volume                  196
_journal_year                    2012
_chemical_formula_sum            'C44 H29 N6 O4.5 Zn'
_chemical_formula_weight         779.10
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 119.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.088(7)
_cell_length_b                   10.035(2)
_cell_length_c                   24.697(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4890
_cell_measurement_theta_min      3.0788
_cell_volume                     7164(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27619
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8288
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.3740
_exptl_crystal_size_mid          0.2520
_exptl_crystal_size_min          0.1650
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+7.1455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                6813
_reflns_number_total             8183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-398.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        7164(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C44 H29 N6 O4.50 Zn'
_cod_database_code               1562886
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.213883(9) -0.56856(3) 0.881142(11) 0.01961(8) Uani 1 1 d . . .
N1 N 1.17446(6) -0.72108(19) 0.89759(8) 0.0221(4) Uani 1 1 d . . .
N2 N 1.23267(6) -0.54811(18) 0.97377(8) 0.0180(4) Uani 1 1 d . . .
N3 N 1.26786(6) -0.41463(18) 0.91550(8) 0.0205(4) Uani 1 1 d . . .
N4 N 0.97032(8) 0.2983(2) 0.63007(10) 0.0386(5) Uani 1 1 d . . .
N5 N 0.94602(7) 0.0622(2) 0.50854(9) 0.0254(4) Uani 1 1 d . . .
N6 N 0.93877(7) -0.2525(2) 0.43372(9) 0.0307(5) Uani 1 1 d . . .
O1 O 1.31545(6) -0.30767(17) 1.37514(7) 0.0291(4) Uani 1 1 d . . .
O2 O 1.23896(6) -0.32259(16) 1.33906(7) 0.0263(4) Uani 1 1 d . . .
O3 O 1.16246(6) -0.48898(16) 0.80696(7) 0.0274(4) Uani 1 1 d . . .
O4 O 1.15148(7) -0.3636(2) 0.87248(8) 0.0460(5) Uani 1 1 d . . .
O5 O 1.0000 0.1474(3) 0.7500 0.0541(9) Uani 1 2 d S . .
H5A H 1.006(3) 0.200(7) 0.778(3) 0.081 Uiso 0.50 1 d P . .
H5B H 1.066(2) 0.182(7) 0.736(3) 0.081 Uiso 0.50 1 d P . .
C1 C 1.27567(8) -0.3318(2) 1.33412(10) 0.0222(5) Uani 1 1 d . . .
C2 C 1.26811(8) -0.3756(2) 1.27083(10) 0.0208(5) Uani 1 1 d . . .
C3 C 1.22926(8) -0.4478(2) 1.23062(10) 0.0231(5) Uani 1 1 d . . .
H3A H 1.2068 -0.4672 1.2417 0.028 Uiso 1 1 calc R . .
C4 C 1.22358(8) -0.4913(2) 1.17391(10) 0.0227(5) Uani 1 1 d . . .
H4A H 1.1977 -0.5416 1.1478 0.027 Uiso 1 1 calc R . .
C5 C 1.25655(8) -0.4599(2) 1.15573(10) 0.0197(5) Uani 1 1 d . . .
C6 C 1.29550(8) -0.3883(2) 1.19682(10) 0.0231(5) Uani 1 1 d . . .
H6A H 1.3180 -0.3675 1.1859 0.028 Uiso 1 1 calc R . .
C7 C 1.30137(8) -0.3474(2) 1.25370(10) 0.0231(5) Uani 1 1 d . . .
H7A H 1.3279 -0.3006 1.2807 0.028 Uiso 1 1 calc R . .
C8 C 1.24847(7) -0.4944(2) 1.09268(9) 0.0189(4) Uani 1 1 d . . .
C9 C 1.21800(8) -0.5950(2) 1.05702(10) 0.0197(5) Uani 1 1 d . . .
H9A H 1.2028 -0.6457 1.0730 0.024 Uiso 1 1 calc R . .
C10 C 1.21054(7) -0.6189(2) 0.99746(9) 0.0174(4) Uani 1 1 d . . .
C11 C 1.26217(7) -0.4520(2) 1.00721(10) 0.0182(4) Uani 1 1 d . . .
C12 C 1.27080(8) -0.4218(2) 1.06663(9) 0.0199(5) Uani 1 1 d . . .
H12A H 1.2913 -0.3539 1.0890 0.024 Uiso 1 1 calc R . .
C13 C 1.17898(7) -0.7227(2) 0.95494(10) 0.0190(4) Uani 1 1 d . . .
C14 C 1.15604(8) -0.8153(2) 0.97228(11) 0.0235(5) Uani 1 1 d . . .
H14A H 1.1598 -0.8156 1.0122 0.028 Uiso 1 1 calc R . .
C15 C 1.12732(8) -0.9073(2) 0.92835(11) 0.0264(5) Uani 1 1 d . . .
H15A H 1.1118 -0.9710 0.9387 0.032 Uiso 1 1 calc R . .
C16 C 1.12192(9) -0.9036(3) 0.86932(11) 0.0302(6) Uani 1 1 d . . .
H16A H 1.1023 -0.9633 0.8391 0.036 Uiso 1 1 calc R . .
C17 C 1.14632(9) -0.8094(2) 0.85624(11) 0.0286(5) Uani 1 1 d . . .
H17A H 1.1429 -0.8076 0.8166 0.034 Uiso 1 1 calc R . .
C18 C 1.28734(8) -0.3581(2) 0.88469(11) 0.0249(5) Uani 1 1 d . . .
H18A H 1.2756 -0.3789 0.8430 0.030 Uiso 1 1 calc R . .
C19 C 1.32392(8) -0.2709(2) 0.91173(11) 0.0258(5) Uani 1 1 d . . .
H19A H 1.3369 -0.2350 0.8890 0.031 Uiso 1 1 calc R . .
C20 C 1.34089(8) -0.2377(3) 0.97314(11) 0.0290(5) Uani 1 1 d . . .
H20A H 1.3653 -0.1780 0.9924 0.035 Uiso 1 1 calc R . .
C21 C 1.32110(8) -0.2941(2) 1.00585(10) 0.0248(5) Uani 1 1 d . . .
H21A H 1.3320 -0.2729 1.0473 0.030 Uiso 1 1 calc R . .
C22 C 1.28485(8) -0.3825(2) 0.97568(10) 0.0196(5) Uani 1 1 d . . .
C23 C 1.14166(8) -0.3975(2) 0.81959(10) 0.0244(5) Uani 1 1 d . . .
C24 C 1.10354(8) -0.3259(2) 0.76490(10) 0.0224(5) Uani 1 1 d . . .
C25 C 1.07758(8) -0.2283(2) 0.77349(11) 0.0275(5) Uani 1 1 d . . .
H25A H 1.0818 -0.2124 0.8130 0.033 Uiso 1 1 calc R . .
C26 C 1.04536(8) -0.1539(2) 0.72390(11) 0.0279(5) Uani 1 1 d . . .
H26A H 1.0286 -0.0876 0.7305 0.034 Uiso 1 1 calc R . .
C27 C 1.03795(8) -0.1780(2) 0.66405(10) 0.0235(5) Uani 1 1 d . . .
C28 C 1.06335(8) -0.2784(2) 0.65560(10) 0.0273(5) Uani 1 1 d . . .
H28A H 1.0584 -0.2967 0.6159 0.033 Uiso 1 1 calc R . .
C29 C 1.09583(8) -0.3513(2) 0.70530(11) 0.0257(5) Uani 1 1 d . . .
H29A H 1.1126 -0.4178 0.6988 0.031 Uiso 1 1 calc R . .
C30 C 1.00485(8) -0.0960(2) 0.61080(11) 0.0242(5) Uani 1 1 d . . .
C31 C 0.99760(8) 0.0379(2) 0.61801(11) 0.0254(5) Uani 1 1 d . . .
H31A H 1.0123 0.0770 0.6571 0.030 Uiso 1 1 calc R . .
C32 C 0.96819(8) 0.1127(2) 0.56641(11) 0.0247(5) Uani 1 1 d . . .
C33 C 0.95270(8) -0.0674(2) 0.50181(11) 0.0242(5) Uani 1 1 d . . .
C34 C 0.98148(8) -0.1487(2) 0.55138(11) 0.0255(5) Uani 1 1 d . . .
H34A H 0.9850 -0.2381 0.5447 0.031 Uiso 1 1 calc R . .
C35 C 0.96055(8) 0.2569(2) 0.57326(12) 0.0277(5) Uani 1 1 d . . .
C36 C 0.96388(12) 0.4277(3) 0.63668(15) 0.0523(8) Uani 1 1 d . . .
H36A H 0.9703 0.4575 0.6757 0.063 Uiso 1 1 calc R . .
C37 C 0.94835(12) 0.5195(3) 0.58940(16) 0.0533(9) Uani 1 1 d . . .
H37A H 0.9442 0.6083 0.5962 0.064 Uiso 1 1 calc R . .
C38 C 0.93923(12) 0.4763(3) 0.53204(16) 0.0526(9) Uani 1 1 d . . .
H38A H 0.9297 0.5361 0.4993 0.063 Uiso 1 1 calc R . .
C39 C 0.94440(11) 0.3429(3) 0.52333(14) 0.0410(7) Uani 1 1 d . . .
H39A H 0.9371 0.3111 0.4842 0.049 Uiso 1 1 calc R . .
C40 C 0.92867(8) -0.1243(2) 0.43795(11) 0.0252(5) Uani 1 1 d . . .
C41 C 0.89827(8) -0.0507(3) 0.38634(11) 0.0300(6) Uani 1 1 d . . .
H41A H 0.8915 0.0374 0.3903 0.036 Uiso 1 1 calc R . .
C42 C 0.87844(10) -0.1118(3) 0.32899(12) 0.0382(7) Uani 1 1 d . . .
H42A H 0.8579 -0.0648 0.2938 0.046 Uiso 1 1 calc R . .
C43 C 0.88912(10) -0.2425(3) 0.32400(12) 0.0376(6) Uani 1 1 d . . .
H43A H 0.8764 -0.2850 0.2857 0.045 Uiso 1 1 calc R . .
C44 C 0.91940(9) -0.3080(3) 0.37781(12) 0.0348(6) Uani 1 1 d . . .
H44A H 0.9267 -0.3962 0.3748 0.042 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'
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
O2 Zn1 O3 97.51(7) 6_545 .
O2 Zn1 N2 131.95(7) 6_545 .
O3 Zn1 N2 130.48(7) . .
O2 Zn1 N1 98.91(7) 6_545 .
O3 Zn1 N1 97.73(7) . .
N2 Zn1 N1 75.39(7) . .
O2 Zn1 N3 97.06(7) 6_545 .
O3 Zn1 N3 104.30(7) . .
N2 Zn1 N3 75.68(7) . .
N1 Zn1 N3 150.74(7) . .
C17 N1 C13 118.4(2) . .
C17 N1 Zn1 125.81(15) . .
C13 N1 Zn1 115.75(15) . .
C11 N2 C10 120.19(18) . .
C11 N2 Zn1 119.46(14) . .
C10 N2 Zn1 119.73(14) . .
C18 N3 C22 117.9(2) . .
C18 N3 Zn1 127.17(15) . .
C22 N3 Zn1 114.76(15) . .
C36 N4 C35 117.1(2) . .
C33 N5 C32 117.2(2) . .
C44 N6 C40 117.9(2) . .
C1 O2 Zn1 132.78(15) . 6_546
C23 O3 Zn1 113.00(14) . .
O1 C1 O2 126.1(2) . .
O1 C1 C2 118.5(2) . .
O2 C1 C2 115.4(2) . .
C3 C2 C7 119.0(2) . .
C3 C2 C1 121.2(2) . .
C7 C2 C1 119.7(2) . .
C2 C3 C4 120.6(2) . .
C3 C4 C5 120.5(2) . .
C6 C5 C4 118.1(2) . .
C6 C5 C8 121.0(2) . .
C4 C5 C8 120.8(2) . .
C7 C6 C5 121.1(2) . .
C6 C7 C2 120.6(2) . .
C9 C8 C12 117.89(19) . .
C9 C8 C5 122.40(19) . .
C12 C8 C5 119.7(2) . .
C10 C9 C8 119.7(2) . .
N2 C10 C9 121.1(2) . .
N2 C10 C13 114.06(18) . .
C9 C10 C13 124.8(2) . .
N2 C11 C12 121.7(2) . .
N2 C11 C22 114.66(18) . .
C12 C11 C22 123.7(2) . .
C11 C12 C8 119.4(2) . .
N1 C13 C14 122.1(2) . .
N1 C13 C10 114.42(19) . .
C14 C13 C10 123.44(19) . .
C15 C14 C13 118.1(2) . .
C16 C15 C14 119.7(2) . .
C17 C16 C15 118.4(2) . .
N1 C17 C16 123.2(2) . .
N3 C18 C19 123.2(2) . .
C18 C19 C20 118.6(2) . .
C19 C20 C21 119.2(2) . .
C22 C21 C20 118.7(2) . .
N3 C22 C21 122.3(2) . .
N3 C22 C11 114.7(2) . .
C21 C22 C11 122.9(2) . .
O4 C23 O3 124.3(2) . .
O4 C23 C24 119.5(2) . .
O3 C23 C24 116.11(19) . .
C25 C24 C29 118.9(2) . .
C25 C24 C23 120.7(2) . .
C29 C24 C23 120.3(2) . .
C24 C25 C26 120.9(2) . .
C25 C26 C27 120.3(2) . .
C28 C27 C26 118.5(2) . .
C28 C27 C30 120.5(2) . .
C26 C27 C30 121.0(2) . .
C29 C28 C27 121.0(2) . .
C28 C29 C24 120.4(2) . .
C34 C30 C31 117.5(2) . .
C34 C30 C27 121.1(2) . .
C31 C30 C27 121.4(2) . .
C32 C31 C30 119.5(2) . .
N5 C32 C31 123.2(2) . .
N5 C32 C35 116.7(2) . .
C31 C32 C35 120.1(2) . .
N5 C33 C34 122.8(2) . .
N5 C33 C40 117.8(2) . .
C34 C33 C40 119.4(2) . .
C30 C34 C33 119.8(2) . .
N4 C35 C39 122.1(2) . .
N4 C35 C32 116.8(2) . .
C39 C35 C32 121.2(2) . .
N4 C36 C37 124.2(3) . .
C38 C37 C36 118.0(3) . .
C37 C38 C39 119.2(3) . .
C38 C39 C35 119.4(3) . .
N6 C40 C41 122.2(2) . .
N6 C40 C33 115.0(2) . .
C41 C40 C33 122.8(2) . .
C42 C41 C40 118.4(2) . .
C43 C42 C41 119.9(2) . .
C42 C43 C44 117.6(2) . .
N6 C44 C43 123.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9497(16) 6_545
Zn1 O3 1.9634(17) .
Zn1 N2 2.0684(18) .
Zn1 N1 2.174(2) .
Zn1 N3 2.196(2) .
N1 C17 1.330(3) .
N1 C13 1.350(3) .
N2 C11 1.334(3) .
N2 C10 1.341(3) .
N3 C18 1.339(3) .
N3 C22 1.348(3) .
N4 C36 1.339(4) .
N4 C35 1.343(3) .
N5 C33 1.344(3) .
N5 C32 1.348(3) .
N6 C44 1.329(3) .
N6 C40 1.346(3) .
O1 C1 1.233(3) .
O2 C1 1.282(3) .
O2 Zn1 1.9497(16) 6_546
O3 C23 1.274(3) .
O4 C23 1.231(3) .
C1 C2 1.523(3) .
C2 C3 1.386(3) .
C2 C7 1.386(3) .
C3 C4 1.390(3) .
C4 C5 1.403(3) .
C5 C6 1.391(3) .
C5 C8 1.487(3) .
C6 C7 1.383(3) .
C8 C9 1.395(3) .
C8 C12 1.397(3) .
C9 C10 1.389(3) .
C10 C13 1.487(3) .
C11 C12 1.385(3) .
C11 C22 1.491(3) .
C13 C14 1.393(3) .
C14 C15 1.388(3) .
C15 C16 1.380(3) .
C16 C17 1.380(3) .
C18 C19 1.375(3) .
C19 C20 1.378(3) .
C20 C21 1.384(3) .
C21 C22 1.382(3) .
C23 C24 1.508(3) .
C24 C25 1.386(3) .
C24 C29 1.389(3) .
C25 C26 1.387(3) .
C26 C27 1.397(3) .
C27 C28 1.391(3) .
C27 C30 1.485(3) .
C28 C29 1.383(3) .
C30 C34 1.388(3) .
C30 C31 1.392(3) .
C31 C32 1.388(3) .
C32 C35 1.493(3) .
C33 C34 1.392(3) .
C33 C40 1.492(3) .
C35 C39 1.382(3) .
C36 C37 1.375(4) .
C37 C38 1.368(4) .
C38 C39 1.380(4) .
C40 C41 1.390(3) .
C41 C42 1.381(4) .
C42 C43 1.380(4) .
C43 C44 1.380(4) .
