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#$Date: 2025-08-19 01:15:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561196.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_1561196
loop_
_publ_author_name
'Duan, Hui'
'Dan, Wenyan'
'Fang, Xiangdong'
_publ_section_title
;
 Zinc-coordinated MOFs complexes regulated by hydrogen bonds: Synthesis,
 structure and luminescence study toward broadband white-light emission
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              159
_journal_page_last               164
_journal_paper_doi               10.1016/j.jssc.2018.01.024
_journal_volume                  260
_journal_year                    2018
_chemical_formula_sum            'C10 H12 N6 O6 Zn'
_chemical_formula_weight         377.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 100.705(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8496(5)
_cell_length_b                   5.3514(3)
_cell_length_c                   16.5895(10)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.28
_cell_volume                     684.74(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         3.282
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       sheet
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6451
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+0.3254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1422
_reflns_number_total             1574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           170327c
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1561196
_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+1/2'
'-x, -y, -z'
'x, -y, 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 0.500000 1.01287(5) 0.750000 0.02497(11) Uani 1 2 d S T P . .
H3C H 0.700(3) 1.287(5) 0.8424(18) 0.056(8) Uiso 1 1 d . . . . .
O1 O 0.55306(17) 0.9208(3) 0.63809(8) 0.0349(3) Uani 1 1 d . . . . .
N1 N 0.72568(18) 0.5422(3) 0.45022(8) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.6555(2) 0.7417(3) 0.65765(10) 0.0261(4) Uani 1 1 d . . . . .
O2 O 0.7043(2) 0.6816(2) 0.73178(8) 0.0425(4) Uani 1 1 d . . . . .
H3D H 0.703(3) 1.365(6) 0.7711(18) 0.058(8) Uiso 1 1 d . . . . .
N2 N 0.87394(18) 0.2516(3) 0.54978(8) 0.0239(3) Uani 1 1 d . . . . .
C2 C 0.7177(2) 0.5976(3) 0.59221(10) 0.0214(3) Uani 1 1 d . . . . .
N3 N 0.87073(19) 0.1985(3) 0.41231(8) 0.0271(3) Uani 1 1 d . . . . .
H3A H 0.932911 0.066690 0.424300 0.032 Uiso 1 1 calc R U . . .
H3B H 0.840168 0.243873 0.361962 0.032 Uiso 1 1 calc R U . . .
O3 O 0.6967(2) 1.2395(3) 0.79758(9) 0.0339(3) Uani 1 1 d . . . . .
C3 C 0.6747(2) 0.6679(3) 0.51040(10) 0.0219(3) Uani 1 1 d . . . . .
H3 H 0.606848 0.809841 0.497188 0.026 Uiso 1 1 calc R U . . .
C4 C 0.82156(19) 0.3331(3) 0.47195(9) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.8219(2) 0.3864(3) 0.60790(10) 0.0253(3) Uani 1 1 d . . . . .
H5 H 0.857056 0.336794 0.662168 0.030 Uiso 1 1 calc R U . . .
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
O3 Zn1 O3 105.60(9) . 2_656
O3 Zn1 O1 93.46(6) . 2_656
O3 Zn1 O1 103.42(6) 2_656 2_656
O3 Zn1 O1 103.42(6) . .
O3 Zn1 O1 93.46(6) 2_656 .
O1 Zn1 O1 152.01(9) 2_656 .
O3 Zn1 O2 149.73(5) . 2_656
O3 Zn1 O2 90.71(6) 2_656 2_656
O1 Zn1 O2 57.49(5) 2_656 2_656
O1 Zn1 O2 100.78(5) . 2_656
O3 Zn1 O2 90.71(6) . .
O3 Zn1 O2 149.73(5) 2_656 .
O1 Zn1 O2 100.78(5) 2_656 .
O1 Zn1 O2 57.49(5) . .
O2 Zn1 O2 87.14(7) 2_656 .
O3 Zn1 C1 99.18(6) . .
O3 Zn1 C1 121.43(6) 2_656 .
O1 Zn1 C1 127.26(6) 2_656 .
O1 Zn1 C1 28.62(6) . .
O2 Zn1 C1 93.40(5) 2_656 .
O2 Zn1 C1 28.91(5) . .
O3 Zn1 C1 121.43(6) . 2_656
O3 Zn1 C1 99.18(6) 2_656 2_656
O1 Zn1 C1 28.62(6) 2_656 2_656
O1 Zn1 C1 127.26(6) . 2_656
O2 Zn1 C1 28.91(5) 2_656 2_656
O2 Zn1 C1 93.40(5) . 2_656
C1 Zn1 C1 111.45(7) . 2_656
C1 O1 Zn1 100.30(11) . .
C3 N1 C4 116.60(14) . .
O1 C1 O2 120.78(16) . .
O1 C1 C2 119.30(15) . .
O2 C1 C2 119.91(16) . .
O1 C1 Zn1 51.08(8) . .
O2 C1 Zn1 69.83(10) . .
C2 C1 Zn1 169.41(13) . .
C1 O2 Zn1 81.26(11) . .
C5 N2 C4 115.99(14) . .
C3 C2 C5 115.53(14) . .
C3 C2 C1 121.34(15) . .
C5 C2 C1 123.13(15) . .
C4 N3 H3A 120.0 . .
C4 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
Zn1 O3 H3C 117(2) . .
Zn1 O3 H3D 114(2) . .
H3C O3 H3D 105(3) . .
N1 C3 C2 123.09(15) . .
N1 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
N3 C4 N2 117.04(14) . .
N3 C4 N1 117.95(14) . .
N2 C4 N1 125.00(14) . .
N2 C5 C2 123.71(15) . .
N2 C5 H5 118.1 . .
C2 C5 H5 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.0065(14) .
Zn1 O3 2.0065(14) 2_656
Zn1 O1 2.0372(13) 2_656
Zn1 O1 2.0372(13) .
Zn1 O2 2.4466(16) 2_656
Zn1 O2 2.4466(15) .
Zn1 C1 2.5761(17) .
Zn1 C1 2.5761(17) 2_656
O1 C1 1.254(2) .
N1 C3 1.326(2) .
N1 C4 1.360(2) .
C1 O2 1.260(2) .
C1 C2 1.486(2) .
N2 C5 1.328(2) .
N2 C4 1.352(2) .
C2 C3 1.388(2) .
C2 C5 1.391(2) .
N3 C4 1.337(2) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
O3 H3C 0.78(3) .
O3 H3D 0.81(3) .
C3 H3 0.9300 .
C5 H5 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3C N1 0.78(3) 1.99(3) 2.7592(19) 171(3) 4_576
N3 H3B O2 0.86 2.26 3.104(2) 167.2 4_565
O3 H3D O2 0.81(3) 1.82(3) 2.611(2) 167(3) 1_565
N3 H3A N2 0.86 2.27 3.122(2) 172.2 3_756
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
Zn1 O1 C1 O2 -4.62(19) . . . .
Zn1 O1 C1 C2 174.61(12) . . . .
O1 C1 O2 Zn1 3.83(16) . . . .
C2 C1 O2 Zn1 -175.40(15) . . . .
O1 C1 C2 C3 4.6(2) . . . .
O2 C1 C2 C3 -176.15(16) . . . .
Zn1 C1 C2 C3 28.0(7) . . . .
O1 C1 C2 C5 -175.53(16) . . . .
O2 C1 C2 C5 3.7(3) . . . .
Zn1 C1 C2 C5 -152.1(6) . . . .
C4 N1 C3 C2 1.3(2) . . . .
C5 C2 C3 N1 1.1(2) . . . .
C1 C2 C3 N1 -179.04(15) . . . .
C5 N2 C4 N3 -179.23(14) . . . .
C5 N2 C4 N1 1.9(2) . . . .
C3 N1 C4 N3 178.15(14) . . . .
C3 N1 C4 N2 -3.0(2) . . . .
C4 N2 C5 C2 0.9(2) . . . .
C3 C2 C5 N2 -2.3(3) . . . .
C1 C2 C5 N2 177.85(15) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307350
