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#$Date: 2021-04-01 12:18:11 +0300 (Thu, 01 Apr 2021) $
#$Revision: 263527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561429.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_1561429
loop_
_publ_author_name
'Gao, Yan-Peng'
'Guo, Le'
'Dong, Wei'
'Jia, Min'
'Zhang, Jing-Xue'
'Sun, Zhong'
'Chang, Fei'
_publ_section_title
;
 Syntheses, structures and photoluminescent properties of
 Zn(Ⅱ)/Co(Ⅱ) coordination polymers based on flexible
 tetracarboxylate ligand of 5,5′-(butane-1,4-diyl)-bis(oxy)-di
 isophthalic acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1016/j.jssc.2016.05.023
_journal_volume                  240
_journal_year                    2016
_chemical_formula_moiety         C20H21N4O5Zn,4(O)
_chemical_formula_sum            'C20 H21 N4 O9 Zn'
_chemical_formula_weight         526.78
_chemical_name_common            compound2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 108.093(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.045(4)
_cell_length_b                   17.549(8)
_cell_length_c                   18.014(7)
_cell_measurement_reflns_used    4192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      1.66
_cell_volume                     2417.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15532
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.6
_refine_diff_density_max         2.428
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1394P)²+7.5637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                4192
_reflns_number_total             5567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-240-82.cif
_cod_data_source_block           20160322b_0m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1561429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.11899(7) 0.19131(3) 0.73341(3) 0.0257(2) Uani 1 1 d . . .
O1 O 0.2067(5) 0.1830(2) 0.6445(2) 0.0311(8) Uani 1 1 d . . .
O2 O 0.4456(6) 0.1179(3) 0.7059(2) 0.0440(10) Uani 1 1 d . . .
O3 O 0.7314(6) 0.0823(3) 0.4903(3) 0.0487(11) Uani 1 1 d . . .
O4 O 0.0914(5) 0.2677(3) 0.3725(2) 0.0476(11) Uani 1 1 d . . .
O5 O 0.2867(5) 0.2475(2) 0.3138(2) 0.0364(9) Uani 1 1 d . . .
N1 N -0.1025(6) 0.2490(2) 0.6826(3) 0.0310(9) Uani 1 1 d . . .
N3 N -0.3579(7) 0.3017(3) 0.6626(3) 0.0415(11) Uani 1 1 d . . .
N5 N 0.0578(6) 0.0880(3) 0.7615(3) 0.0344(10) Uani 1 1 d . . .
N6 N -0.0780(8) -0.0051(3) 0.7982(4) 0.0540(14) Uani 1 1 d . . .
C1 C 0.2310(7) 0.2396(3) 0.3717(3) 0.0305(10) Uani 1 1 d . . .
C2 C 0.3411(6) 0.1954(3) 0.4411(3) 0.0269(10) Uani 1 1 d . . .
C3 C 0.2955(6) 0.1927(3) 0.5093(3) 0.0251(9) Uani 1 1 d . . .
H3 H 0.1967 0.2185 0.5123 0.030 Uiso 1 1 calc R . .
C4 C 0.3970(6) 0.1519(3) 0.5729(3) 0.0250(9) Uani 1 1 d . . .
C5 C 0.5880(6) 0.1168(3) 0.5005(3) 0.0320(11) Uani 1 1 d . . .
C6 C 0.4887(7) 0.1574(3) 0.4371(3) 0.0318(11) Uani 1 1 d . . .
H6 H 0.5204 0.1594 0.3917 0.038 Uiso 1 1 calc R . .
C7 C 0.5435(6) 0.1134(3) 0.5689(3) 0.0295(10) Uani 1 1 d . . .
H7 H 0.6114 0.0855 0.6115 0.035 Uiso 1 1 calc R . .
C8 C 0.3493(6) 0.1494(3) 0.6478(3) 0.0275(10) Uani 1 1 d . . .
C16 C -0.3142(9) 0.3133(4) 0.5970(4) 0.0495(15) Uani 1 1 d . . .
H16 H -0.3794 0.3392 0.5525 0.059 Uiso 1 1 calc R . .
C17 C -0.1544(8) 0.2791(4) 0.6092(4) 0.0420(13) Uani 1 1 d . . .
H17 H -0.0922 0.2769 0.5735 0.050 Uiso 1 1 calc R . .
C18 C -0.2295(7) 0.2636(3) 0.7125(4) 0.0369(12) Uani 1 1 d . . .
H18 H -0.2286 0.2491 0.7623 0.044 Uiso 1 1 calc R . .
C25 C -0.5153(8) 0.3297(4) 0.6792(5) 0.0487(16) Uani 1 1 d . . .
H25A H -0.6118 0.3324 0.6310 0.058 Uiso 1 1 calc R . .
H25B H -0.5472 0.2944 0.7140 0.058 Uiso 1 1 calc R . .
C26 C -0.4834(9) 0.4062(4) 0.7159(5) 0.0575(18) Uani 1 1 d . . .
H26A H -0.4596 0.4417 0.6792 0.069 Uiso 1 1 calc R . .
H26B H -0.3798 0.4038 0.7613 0.069 Uiso 1 1 calc R . .
C27 C -0.6352(9) 0.4371(4) 0.7413(4) 0.0517(16) Uani 1 1 d . . .
H27A H -0.6674 0.3995 0.7739 0.062 Uiso 1 1 calc R . .
H27B H -0.5973 0.4827 0.7723 0.062 Uiso 1 1 calc R . .
C30 C 0.1233(8) 0.0201(4) 0.7457(5) 0.0509(17) Uani 1 1 d . . .
H30 H 0.2128 0.0146 0.7236 0.061 Uiso 1 1 calc R . .
C31 C -0.0652(10) 0.0700(4) 0.7915(5) 0.0552(18) Uani 1 1 d . . .
H31 H -0.1351 0.1053 0.8063 0.066 Uiso 1 1 calc R . .
C32 C -0.7905(11) 0.4553(5) 0.6738(4) 0.0608(19) Uani 1 1 d . . .
H32A H -0.8400 0.4088 0.6469 0.073 Uiso 1 1 calc R . .
H32B H -0.7565 0.4877 0.6373 0.073 Uiso 1 1 calc R . .
C37 C 0.0388(11) -0.0372(4) 0.7671(6) 0.068(2) Uani 1 1 d . . .
H37 H 0.0565 -0.0890 0.7617 0.081 Uiso 1 1 calc R . .
C40 C 0.8412(11) 0.0374(6) 0.5530(4) 0.069(2) Uani 1 1 d . . .
H40A H 0.7860 -0.0111 0.5565 0.083 Uiso 1 1 calc R . .
H40B H 0.8635 0.0640 0.6024 0.083 Uiso 1 1 calc R . .
C41 C 1.0165(11) 0.0247(5) 0.5333(5) 0.072(2) Uani 1 1 d . . .
H41A H 1.0612 0.0732 0.5220 0.087 Uiso 1 1 calc R . .
H41B H 1.1035 0.0020 0.5777 0.087 Uiso 1 1 calc R . .
O6 O 0.400(4) 0.0636(13) 0.9602(10) 0.340(15) Uani 1 1 d . . .
O7 O 0.079(7) 0.1180(11) 0.9816(12) 0.50(3) Uani 1 1 d . . .
O11 O 0.6039(13) 0.1347(6) 0.8653(4) 0.135(4) Uani 1 1 d . . .
O13 O 0.8155(13) 0.2838(10) 0.9054(7) 0.204(7) 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'
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
O1 Zn1 O5 107.83(16) . 4_566
O1 Zn1 N5 108.86(17) . .
O5 Zn1 N5 118.68(19) 4_566 .
O1 Zn1 N1 99.20(17) . .
O5 Zn1 N1 111.71(18) 4_566 .
N5 Zn1 N1 108.75(19) . .
C8 O1 Zn1 123.2(3) . .
C5 O3 C40 118.4(4) . .
C1 O5 Zn1 109.3(3) . 4_565
C18 N1 C17 106.2(5) . .
C18 N1 Zn1 127.0(4) . .
C17 N1 Zn1 126.8(4) . .
C18 N3 C16 108.1(5) . .
C18 N3 C25 124.8(6) . .
C16 N3 C25 127.0(6) . .
C31 N5 C30 105.4(5) . .
C31 N5 Zn1 127.3(4) . .
C30 N5 Zn1 126.9(4) . .
C31 N6 C37 106.8(5) . .
C31 N6 C32 125.4(6) . 2_446
C37 N6 C32 127.4(6) . 2_446
O4 C1 O5 121.5(5) . .
O4 C1 C2 120.1(4) . .
O5 C1 C2 118.3(4) . .
C3 C2 C6 119.8(5) . .
C3 C2 C1 120.3(4) . .
C6 C2 C1 119.9(4) . .
C4 C3 C2 120.0(4) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C7 120.4(4) . .
C3 C4 C8 120.4(4) . .
C7 C4 C8 119.3(4) . .
O3 C5 C6 114.6(4) . .
O3 C5 C7 124.3(5) . .
C6 C5 C7 121.2(5) . .
C5 C6 C2 119.6(4) . .
C5 C6 H6 120.2 . .
C2 C6 H6 120.2 . .
C4 C7 C5 119.0(5) . .
C4 C7 H7 120.5 . .
C5 C7 H7 120.5 . .
O2 C8 O1 124.7(4) . .
O2 C8 C4 120.5(4) . .
O1 C8 C4 114.7(4) . .
N3 C16 C17 106.3(6) . .
N3 C16 H16 126.9 . .
C17 C16 H16 126.9 . .
N1 C17 C16 108.2(5) . .
N1 C17 H17 125.9 . .
C16 C17 H17 125.9 . .
N3 C18 N1 111.2(5) . .
N3 C18 H18 124.4 . .
N1 C18 H18 124.4 . .
C26 C25 N3 110.6(5) . .
C26 C25 H25A 109.5 . .
N3 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C25 C26 C27 114.2(6) . .
C25 C26 H26A 108.7 . .
C27 C26 H26A 108.7 . .
C25 C26 H26B 108.7 . .
C27 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
C32 C27 C26 112.3(6) . .
C32 C27 H27A 109.1 . .
C26 C27 H27A 109.1 . .
C32 C27 H27B 109.1 . .
C26 C27 H27B 109.1 . .
H27A C27 H27B 107.9 . .
C37 C30 N5 109.4(6) . .
C37 C30 H30 125.3 . .
N5 C30 H30 125.3 . .
N5 C31 N6 111.6(6) . .
N5 C31 H31 124.2 . .
N6 C31 H31 124.2 . .
C27 C32 N6 109.4(6) . 2_456
C27 C32 H32A 109.8 . .
N6 C32 H32A 109.8 2_456 .
C27 C32 H32B 109.8 . .
N6 C32 H32B 109.8 2_456 .
H32A C32 H32B 108.2 . .
C30 C37 N6 106.7(6) . .
C30 C37 H37 126.7 . .
N6 C37 H37 126.7 . .
O3 C40 C41 106.0(6) . .
O3 C40 H40A 110.5 . .
C41 C40 H40A 110.5 . .
O3 C40 H40B 110.5 . .
C41 C40 H40B 110.5 . .
H40A C40 H40B 108.7 . .
C41 C41 C40 109.1(9) 3_756 .
C41 C41 H41A 109.8 3_756 .
C40 C41 H41A 109.9 . .
C41 C41 H41B 109.9 3_756 .
C40 C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.946(4) .
Zn1 O5 1.964(4) 4_566
Zn1 N5 1.985(4) .
Zn1 N1 2.006(4) .
O1 C8 1.275(6) .
O2 C8 1.225(6) .
O3 C5 1.365(6) .
O3 C40 1.435(8) .
O4 C1 1.231(6) .
O5 C1 1.265(6) .
O5 Zn1 1.964(4) 4_565
N1 C18 1.320(7) .
N1 C17 1.364(8) .
N3 C18 1.321(8) .
N3 C16 1.349(9) .
N3 C25 1.473(7) .
N5 C31 1.305(7) .
N5 C30 1.368(8) .
N6 C31 1.331(9) .
N6 C37 1.357(9) .
N6 C32 1.479(8) 2_446
C1 C2 1.503(7) .
C2 C3 1.388(7) .
C2 C6 1.383(7) .
C3 C4 1.382(7) .
C3 H3 0.9300 .
C4 C7 1.380(6) .
C4 C8 1.513(6) .
C5 C6 1.373(8) .
C5 C7 1.387(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C16 C17 1.373(9) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C25 C26 1.482(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.530(9) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C32 1.483(11) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C30 C37 1.335(9) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 N6 1.479(8) 2_456
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C37 H37 0.9300 .
C40 C41 1.574(11) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C41 1.436(16) 3_756
C41 H41A 0.9700 .
C41 H41B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O5 Zn1 O1 C8 63.9(4) 4_566 . . .
N5 Zn1 O1 C8 -66.1(4) . . . .
N1 Zn1 O1 C8 -179.6(4) . . . .
O1 Zn1 N1 C18 171.3(4) . . . .
O5 Zn1 N1 C18 -75.2(5) 4_566 . . .
N5 Zn1 N1 C18 57.7(5) . . . .
O1 Zn1 N1 C17 -6.7(5) . . . .
O5 Zn1 N1 C17 106.8(5) 4_566 . . .
N5 Zn1 N1 C17 -120.3(5) . . . .
O1 Zn1 N5 C31 -148.6(6) . . . .
O5 Zn1 N5 C31 87.6(6) 4_566 . . .
N1 Zn1 N5 C31 -41.5(6) . . . .
O1 Zn1 N5 C30 23.9(6) . . . .
O5 Zn1 N5 C30 -99.9(6) 4_566 . . .
N1 Zn1 N5 C30 131.0(5) . . . .
Zn1 O5 C1 O4 0.2(7) 4_565 . . .
Zn1 O5 C1 C2 -179.0(4) 4_565 . . .
O4 C1 C2 C3 -6.8(8) . . . .
O5 C1 C2 C3 172.5(5) . . . .
O4 C1 C2 C6 173.5(5) . . . .
O5 C1 C2 C6 -7.3(7) . . . .
C6 C2 C3 C4 -0.4(7) . . . .
C1 C2 C3 C4 179.9(5) . . . .
C2 C3 C4 C7 -0.2(7) . . . .
C2 C3 C4 C8 179.4(4) . . . .
C40 O3 C5 C6 -178.8(7) . . . .
C40 O3 C5 C7 2.1(10) . . . .
O3 C5 C6 C2 -179.4(5) . . . .
C7 C5 C6 C2 -0.3(8) . . . .
C3 C2 C6 C5 0.6(8) . . . .
C1 C2 C6 C5 -179.6(5) . . . .
C3 C4 C7 C5 0.6(8) . . . .
C8 C4 C7 C5 -179.0(5) . . . .
O3 C5 C7 C4 178.7(5) . . . .
C6 C5 C7 C4 -0.3(8) . . . .
Zn1 O1 C8 O2 1.0(7) . . . .
Zn1 O1 C8 C4 -177.9(3) . . . .
C3 C4 C8 O2 -174.8(5) . . . .
C7 C4 C8 O2 4.9(7) . . . .
C3 C4 C8 O1 4.2(7) . . . .
C7 C4 C8 O1 -176.2(5) . . . .
C18 N3 C16 C17 1.0(7) . . . .
C25 N3 C16 C17 177.8(6) . . . .
C18 N1 C17 C16 1.1(7) . . . .
Zn1 N1 C17 C16 179.5(4) . . . .
N3 C16 C17 N1 -1.3(7) . . . .
C16 N3 C18 N1 -0.4(7) . . . .
C25 N3 C18 N1 -177.2(5) . . . .
C17 N1 C18 N3 -0.4(6) . . . .
Zn1 N1 C18 N3 -178.8(4) . . . .
C18 N3 C25 C26 87.2(8) . . . .
C16 N3 C25 C26 -89.0(8) . . . .
N3 C25 C26 C27 -175.3(6) . . . .
C25 C26 C27 C32 -68.4(9) . . . .
C31 N5 C30 C37 -0.3(9) . . . .
Zn1 N5 C30 C37 -174.2(6) . . . .
C30 N5 C31 N6 2.1(9) . . . .
Zn1 N5 C31 N6 175.9(5) . . . .
C37 N6 C31 N5 -3.0(10) . . . .
C32 N6 C31 N5 -176.7(7) 2_446 . . .
C26 C27 C32 N6 -172.0(6) . . . 2_456
N5 C30 C37 N6 -1.4(10) . . . .
C31 N6 C37 C30 2.6(10) . . . .
C32 N6 C37 C30 176.2(7) 2_446 . . .
C5 O3 C40 C41 -165.0(6) . . . .
O3 C40 C41 C41 -69.0(12) . . . 3_756
