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#$Date: 2021-03-23 10:26:38 +0200 (Tue, 23 Mar 2021) $
#$Revision: 263240 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561195.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_1561195
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 H8 N6 O4 Zn'
_chemical_formula_weight         341.59
_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
_cell_angle_alpha                90
_cell_angle_beta                 90.436(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4738(19)
_cell_length_b                   9.5952(14)
_cell_length_c                   10.5971(15)
_cell_measurement_reflns_used    6028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.27
_cell_volume                     1268.3(3)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0399
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8179
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         3.266
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6455
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0328
_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)+(0.0241P)²+2.8696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1302
_reflns_number_total             1460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           mo_170809a_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561195
_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   0.719
_shelx_estimated_absorpt_t_max   0.828
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 1.000000 0.62739(4) 0.750000 0.01765(13) Uani 1 2 d S T P . .
N1 N 0.58454(14) 0.26494(19) 0.63497(18) 0.0185(4) Uani 1 1 d . . . . .
O1 O 0.88621(12) 0.56676(17) 0.63179(16) 0.0229(4) Uani 1 1 d . . . . .
C1 C 0.83564(17) 0.4701(2) 0.6903(2) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.73727(17) 0.4148(2) 0.6268(2) 0.0184(5) Uani 1 1 d . . . . .
O2 O 0.86456(13) 0.42635(19) 0.79428(17) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.61675(17) 0.4037(2) 0.4500(2) 0.0290(5) Uani 1 1 d . . . . .
N3 N 0.47547(18) 0.2531(2) 0.4577(2) 0.0328(5) Uani 1 1 d . . . . .
H3A H 0.458674 0.279353 0.380472 0.039 Uiso 1 1 calc R U . . .
H3B H 0.436109 0.190408 0.496443 0.039 Uiso 1 1 calc R U . . .
C4 C 0.56008(18) 0.3079(3) 0.5156(2) 0.0218(5) Uani 1 1 d . . . . .
C5 C 0.67341(17) 0.3191(2) 0.6874(2) 0.0195(5) Uani 1 1 d . . . . .
H5 H 0.693223 0.290199 0.770100 0.023 Uiso 1 1 calc R U . . .
C3 C 0.70305(19) 0.4550(3) 0.5069(2) 0.0244(5) Uani 1 1 d . . . . .
H3 H 0.743899 0.523106 0.463413 0.029 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
O1 Zn1 O1 145.71(10) . 2_756
O1 Zn1 N1 101.12(7) . 4_656
O1 Zn1 N1 100.35(7) 2_756 4_656
O1 Zn1 N1 100.35(7) . 3
O1 Zn1 N1 101.12(7) 2_756 3
N1 Zn1 N1 101.59(10) 4_656 3
C5 N1 C4 116.48(19) . .
C5 N1 Zn1 115.00(15) . 3_445
C4 N1 Zn1 128.52(15) . 3_445
C1 O1 Zn1 105.06(15) . .
O2 C1 O1 122.5(2) . .
O2 C1 C2 121.1(2) . .
O1 C1 C2 116.4(2) . .
C5 C2 C3 115.9(2) . .
C5 C2 C1 120.2(2) . .
C3 C2 C1 123.9(2) . .
C3 N2 C4 116.3(2) . .
C4 N3 H3A 120.0 . .
C4 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
N3 C4 N2 116.6(2) . .
N3 C4 N1 118.8(2) . .
N2 C4 N1 124.6(2) . .
N1 C5 C2 123.0(2) . .
N1 C5 H5 118.5 . .
C2 C5 H5 118.5 . .
N2 C3 C2 123.7(2) . .
N2 C3 H3 118.1 . .
C2 C3 H3 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9737(16) .
Zn1 O1 1.9737(16) 2_756
Zn1 N1 2.0879(19) 4_656
Zn1 N1 2.0879(19) 3
N1 C5 1.341(3) .
N1 C4 1.362(3) .
O1 C1 1.284(3) .
C1 O2 1.230(3) .
C1 C2 1.493(3) .
C2 C5 1.377(3) .
C2 C3 1.392(3) .
N2 C3 1.325(3) .
N2 C4 1.355(3) .
N3 C4 1.326(3) .
N3 H3A 0.8800 .
N3 H3B 0.8800 .
C5 H5 0.9500 .
C3 H3 0.9500 .
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
N3 H3B O1 0.88 1.97 2.806(3) 159.0 3_445
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 -4.6(3) . . . .
Zn1 O1 C1 C2 174.00(15) . . . .
O2 C1 C2 C5 3.9(3) . . . .
O1 C1 C2 C5 -174.7(2) . . . .
O2 C1 C2 C3 -176.9(2) . . . .
O1 C1 C2 C3 4.5(3) . . . .
C3 N2 C4 N3 -178.0(2) . . . .
C3 N2 C4 N1 1.7(4) . . . .
C5 N1 C4 N3 177.3(2) . . . .
Zn1 N1 C4 N3 -4.0(3) 3_445 . . .
C5 N1 C4 N2 -2.4(3) . . . .
Zn1 N1 C4 N2 176.29(18) 3_445 . . .
C4 N1 C5 C2 0.9(3) . . . .
Zn1 N1 C5 C2 -178.02(17) 3_445 . . .
C3 C2 C5 N1 1.2(3) . . . .
C1 C2 C5 N1 -179.5(2) . . . .
C4 N2 C3 C2 0.7(4) . . . .
C5 C2 C3 N2 -2.0(4) . . . .
C1 C2 C3 N2 178.7(2) . . . .
