#------------------------------------------------------------------------------
#$Date: 2023-09-19 04:47:56 +0300 (Tue, 19 Sep 2023) $
#$Revision: 286397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569896.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1569896
loop_
_publ_author_name
'Guan, Lei'
'Wang, Ying'
'Jin, Hongzhe'
'Yin, Pengpeng'
_publ_section_title
;
 A new route for the syntheses of coordination polymers using magnetic
 influence: syntheses, crystal structures and fluorescence properties.
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252523007650
_journal_volume                  10
_journal_year                    2023
_chemical_formula_sum            'C24 H18 N4 O7 Zn'
_chemical_formula_weight         539.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                95.3200(10)
_cell_angle_beta                 97.1030(10)
_cell_angle_gamma                104.4730(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5332(2)
_cell_length_b                   9.6081(2)
_cell_length_c                   14.1363(3)
_cell_measurement_reflns_used    6442
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.21
_cell_volume                     1104.36(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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10598
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.207
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0311
_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)+(0.1000P)²+0.0429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4595
_reflns_number_total             5032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ed5029.cif
_cod_data_source_block           compound_3
_cod_database_code               1569896
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.5674(2) 1.10974(19) 0.82554(14) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.5129(2) 0.97067(18) 0.75871(14) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.5672(2) 0.96144(19) 0.67025(14) 0.0268(4) Uani 1 1 d . . . . .
H3 H 0.638724 1.041714 0.652842 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4048(2) 0.8486(2) 0.78426(14) 0.0291(4) Uani 1 1 d . . . . .
C5 C 0.3471(3) 0.7217(2) 0.71925(16) 0.0333(4) Uani 1 1 d . . . . .
H5 H 0.270927 0.642698 0.734667 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5150(2) 0.8323(2) 0.60731(14) 0.0291(4) Uani 1 1 d . . . . .
C7 C 0.4033(3) 0.7142(2) 0.63260(16) 0.0335(4) Uani 1 1 d . . . . .
H7 H 0.366365 0.628939 0.590055 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6748(2) 0.77068(19) 0.34414(14) 0.0264(4) Uani 1 1 d . . . . .
H8 H 0.584348 0.698977 0.353592 0.032 Uiso 1 1 calc R U . . .
C9 C 0.8849(2) 0.8633(2) 0.24911(14) 0.0284(4) Uani 1 1 d . . . . .
C10 C 0.7461(2) 0.75494(19) 0.26219(13) 0.0252(4) Uani 1 1 d . . . . .
C11 C 0.7370(2) 0.8925(2) 0.41241(14) 0.0289(4) Uani 1 1 d . . . . .
C12 C 0.8692(3) 1.0028(2) 0.39558(16) 0.0359(5) Uani 1 1 d . . . . .
H12 H 0.907295 1.086854 0.439161 0.043 Uiso 1 1 calc R U . . .
C13 C 0.9429(3) 0.9883(2) 0.31582(16) 0.0370(5) Uani 1 1 d . . . . .
H13 H 1.031499 1.061599 0.306054 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6786(2) 0.6239(2) 0.18901(14) 0.0281(4) Uani 1 1 d . . . . .
C15 C 0.0432(2) 0.50909(19) 0.45701(13) 0.0243(4) Uani 1 1 d . . . . .
C16 C 0.0376(2) 0.6210(2) 0.40246(15) 0.0320(4) Uani 1 1 d . . . . .
H16 H -0.021433 0.686621 0.418912 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1192(3) 0.6358(2) 0.32365(15) 0.0315(4) Uani 1 1 d . . . . .
H17 H 0.114919 0.712825 0.289030 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1341(3) 0.4153(2) 0.42803(17) 0.0366(5) Uani 1 1 d . . . . .
H18 H 0.143604 0.339333 0.462614 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2102(3) 0.4358(2) 0.34757(17) 0.0366(5) Uani 1 1 d . . . . .
H19 H 0.268760 0.370914 0.328945 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0421(2) 0.0743(2) 0.02414(14) 0.0311(4) Uani 1 1 d . . . . .
C21 C -0.0442(3) 0.1765(3) 0.0384(2) 0.0560(8) Uani 1 1 d . . . . .
H21 H -0.156615 0.152728 0.017994 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2823(3) 0.2596(2) 0.0950(2) 0.0474(6) Uani 1 1 d . . . . .
H22 H 0.395570 0.288065 0.112211 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2091(3) 0.1191(2) 0.0521(2) 0.0529(7) Uani 1 1 d . . . . .
H23 H 0.272742 0.054868 0.042142 0.064 Uiso 1 1 calc R U . . .
C24 C 0.0370(3) 0.3143(3) 0.0832(2) 0.0579(8) Uani 1 1 d . . . . .
H24 H -0.023393 0.381116 0.093178 0.069 Uiso 1 1 calc R U . . .
N1 N 0.5710(2) 0.81029(18) 0.51817(13) 0.0329(4) Uani 1 1 d . . . . .
N2 N 0.6770(2) 0.91598(18) 0.50026(12) 0.0318(4) Uani 1 1 d . . . . .
N3 N 0.20428(19) 0.54373(17) 0.29516(12) 0.0276(3) Uani 1 1 d . . . . .
N4 N 0.1985(2) 0.35557(17) 0.11265(12) 0.0308(4) Uani 1 1 d . . . . .
O1 O 0.3569(2) 0.84804(16) 0.87148(12) 0.0417(4) Uani 1 1 d . . . . .
H1 H 0.400594 0.926581 0.903988 0.063 Uiso 1 1 calc R U . . .
O2 O 0.52890(19) 1.10987(15) 0.90867(11) 0.0362(3) Uani 1 1 d . . . . .
O3 O 0.64975(17) 1.21878(13) 0.79361(10) 0.0289(3) Uani 1 1 d . . . . .
O4 O 0.96520(19) 0.85050(17) 0.17435(11) 0.0381(3) Uani 1 1 d . . . . .
H4 H 0.928711 0.769008 0.144508 0.057 Uiso 1 1 calc R U . . .
O5 O 0.7651(2) 0.59960(16) 0.12695(11) 0.0412(4) Uani 1 1 d . . . . .
O6 O 0.54004(16) 0.54045(14) 0.19438(11) 0.0308(3) Uani 1 1 d . . . . .
O7 O 0.3046(2) 0.61047(15) 0.02535(11) 0.0416(4) Uani 1 1 d . . . . .
H7A H 0.303054 0.553627 -0.024493 0.043(7) Uiso 1 1 d R . . . .
H7B H 0.352322 0.695261 0.015146 0.058(9) Uiso 1 1 d R . . . .
Zn1 Zn 0.31938(2) 0.56970(2) 0.16666(2) 0.02466(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 0.0033 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
_geom_angle_publ_flag
O2 C1 O3 124.89(16) . . ?
O2 C1 C2 118.32(16) . . ?
O3 C1 C2 116.79(16) . . ?
C3 C2 C4 119.31(17) . . ?
C3 C2 C1 120.27(16) . . ?
C4 C2 C1 120.42(17) . . ?
C2 C3 C6 120.37(18) . . ?
C2 C3 H3 119.8 . . ?
C6 C3 H3 119.8 . . ?
O1 C4 C5 117.98(17) . . ?
O1 C4 C2 121.92(17) . . ?
C5 C4 C2 120.08(18) . . ?
C7 C5 C4 119.68(18) . . ?
C7 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C3 119.37(18) . . ?
C7 C6 N1 116.30(17) . . ?
C3 C6 N1 124.31(18) . . ?
C5 C7 C6 121.07(18) . . ?
C5 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C10 C8 C11 120.77(17) . . ?
C10 C8 H8 119.6 . . ?
C11 C8 H8 119.6 . . ?
O4 C9 C13 118.06(17) . . ?
O4 C9 C10 122.14(17) . . ?
C13 C9 C10 119.79(18) . . ?
C8 C10 C9 119.24(16) . . ?
C8 C10 C14 120.54(16) . . ?
C9 C10 C14 120.21(16) . . ?
C8 C11 C12 119.15(18) . . ?
C8 C11 N2 125.03(17) . . ?
C12 C11 N2 115.82(16) . . ?
C13 C12 C11 120.90(17) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C9 119.99(18) . . ?
C12 C13 H13 120.0 . . ?
C9 C13 H13 120.0 . . ?
O5 C14 O6 123.23(17) . . ?
O5 C14 C10 118.03(16) . . ?
O6 C14 C10 118.71(16) . . ?
C16 C15 C18 116.47(17) . . ?
C16 C15 C15 121.6(2) . 2_566 ?
C18 C15 C15 121.9(2) . 2_566 ?
C17 C16 C15 120.45(17) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N3 C17 C16 122.78(18) . . ?
N3 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C19 C18 C15 119.72(19) . . ?
C19 C18 H18 120.1 . . ?
C15 C18 H18 120.1 . . ?
N3 C19 C18 123.57(18) . . ?
N3 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C23 C20 C21 116.96(18) . . ?
C23 C20 C20 122.1(2) . 2 ?
C21 C20 C20 120.8(2) . 2 ?
C24 C21 C20 119.8(2) . . ?
C24 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N4 C22 C23 123.0(2) . . ?
N4 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C20 C23 C22 120.0(2) . . ?
C20 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N4 C24 C21 122.9(2) . . ?
N4 C24 H24 118.6 . . ?
C21 C24 H24 118.6 . . ?
N2 N1 C6 114.43(16) . . ?
N1 N2 C11 114.53(16) . . ?
C19 N3 C17 116.99(17) . . ?
C19 N3 Zn1 122.77(12) . . ?
C17 N3 Zn1 120.21(13) . . ?
C22 N4 C24 117.36(18) . . ?
C22 N4 Zn1 120.55(14) . . ?
C24 N4 Zn1 121.55(15) . . ?
C4 O1 H1 109.5 . . ?
C1 O3 Zn1 130.25(11) . 2_676 ?
C9 O4 H4 109.5 . . ?
C14 O6 Zn1 130.06(13) . . ?
Zn1 O7 H7A 128.5 . . ?
Zn1 O7 H7B 117.0 . . ?
H7A O7 H7B 106.9 . . ?
O6 Zn1 O3 104.64(6) . 2_676 ?
O6 Zn1 O7 103.04(7) . . ?
O3 Zn1 O7 88.49(6) 2_676 . ?
O6 Zn1 N4 96.80(6) . . ?
O3 Zn1 N4 158.56(7) 2_676 . ?
O7 Zn1 N4 86.46(6) . . ?
O6 Zn1 N3 108.20(6) . . ?
O3 Zn1 N3 84.07(5) 2_676 . ?
O7 Zn1 N3 148.76(7) . . ?
N4 Zn1 N3 89.52(6) . . ?
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 O2 1.259(2) . ?
C1 O3 1.262(2) . ?
C1 C2 1.497(2) . ?
C2 C3 1.389(3) . ?
C2 C4 1.406(2) . ?
C3 C6 1.396(2) . ?
C3 H3 0.9300 . ?
C4 O1 1.346(2) . ?
C4 C5 1.398(3) . ?
C5 C7 1.372(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(3) . ?
C6 N1 1.418(2) . ?
C7 H7 0.9300 . ?
C8 C10 1.387(2) . ?
C8 C11 1.392(2) . ?
C8 H8 0.9300 . ?
C9 O4 1.341(2) . ?
C9 C13 1.398(3) . ?
C9 C10 1.412(2) . ?
C10 C14 1.495(2) . ?
C11 C12 1.402(3) . ?
C11 N2 1.421(2) . ?
C12 C13 1.370(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O5 1.256(2) . ?
C14 O6 1.267(2) . ?
C15 C16 1.387(3) . ?
C15 C18 1.393(3) . ?
C15 C15 1.499(3) 2_566 ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C17 N3 1.341(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9300 . ?
C19 N3 1.337(3) . ?
C19 H19 0.9300 . ?
C20 C23 1.377(3) . ?
C20 C21 1.382(3) . ?
C20 C20 1.486(3) 2 ?
C21 C24 1.382(3) . ?
C21 H21 0.9300 . ?
C22 N4 1.325(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N4 1.336(3) . ?
C24 H24 0.9300 . ?
N1 N2 1.248(2) . ?
N3 Zn1 2.1747(16) . ?
N4 Zn1 2.0816(16) . ?
O1 H1 0.8200 . ?
O3 Zn1 1.9998(13) 2_676 ?
O4 H4 0.8200 . ?
O6 Zn1 1.9699(14) . ?
O7 Zn1 2.0658(16) . ?
O7 H7A 0.8471 . ?
O7 H7B 0.8489 . ?
