#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:37:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/73/7057321.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_7057321
loop_
_publ_author_name
'Yan, Yang-Tian'
'Cao, Feng'
'Zhang, Wen-Yan'
'Zhang, Si-Si'
'Zhang, Fang'
'Wang, Yao-Yu'
_publ_section_title
;
 Seven luminescent metal--organic frameworks constructed from
 5-(triazol-1-yl)nicotinic acid: luminescent sensors for CrVI and
 MnO4− ions in an aqueous medium
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9865
_journal_paper_doi               10.1039/C8NJ01144C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C17 H12 N4 O10 Zn2'
_chemical_formula_sum            'C17 H12 N4 O10 Zn2'
_chemical_formula_weight         563.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-01
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_audit_update_record
;
2018-04-07 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                82.568(4)
_cell_angle_beta                 84.625(4)
_cell_angle_gamma                69.059(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9062(19)
_cell_length_b                   9.834(2)
_cell_length_c                   13.463(3)
_cell_measurement_reflns_used    1320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      3.06
_cell_volume                     968.1(4)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5944
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         1.527
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0595 before and 0.0396 after correction.
The Ratio of minimum to maximum transmission is 0.8604.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0530
_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)+(0.0440P)²+3.6919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3025
_reflns_number_total             4392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01144c2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7057317--7057323.cif.'
_cod_database_code               7057321
_shelx_shelxl_version_number     2014/7
_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_max   0.617
_shelx_estimated_absorpt_t_min   0.546
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 O9(H9A,H9B)
4.b Rotating group:
 O10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C6(H6), C7(H7), C11(H11), C8(H8), C3(H3), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn1 Zn 0.19392(9) 0.85298(6) 0.50493(5) 0.02223(18) Uani 1 1 d . U
Zn2 Zn 0.74910(9) 0.32445(7) 0.05920(5) 0.02767(19) Uani 1 1 d . U
C12 C -0.0063(7) 0.6723(6) 0.2200(4) 0.0216(9) Uani 1 1 d . U
N1 N 0.3213(6) 0.8296(5) 0.3609(3) 0.0221(6) Uani 1 1 d . U
C10 C -0.1363(7) 0.7536(5) 0.3808(4) 0.0191(9) Uani 1 1 d . U
C15 C -0.1525(7) 0.6172(5) 0.4112(4) 0.0197(9) Uani 1 1 d . U
H15 H -0.2052 0.6001 0.4740 0.024 Uiso 1 1 calc R .
C9 C -0.1857(8) 0.8682(6) 0.4538(4) 0.0233(8) Uani 1 1 d . U
N2 N 0.4673(6) 1.0481(5) 0.1545(3) 0.0253(8) Uani 1 1 d . U
C14 C -0.0896(7) 0.5074(6) 0.3474(4) 0.0227(10) Uani 1 1 d . U
C2 C 0.4841(7) 0.6717(6) 0.2367(4) 0.0225(10) Uani 1 1 d . U
C13 C -0.0156(8) 0.5340(6) 0.2517(4) 0.0245(11) Uani 1 1 d . U
H13 H 0.0274 0.4600 0.2094 0.029 Uiso 1 1 calc R .
C6 C 0.5144(8) 0.7873(6) 0.1770(4) 0.0251(11) Uani 1 1 d . U
H6 H 0.5797 0.7738 0.1157 0.030 Uiso 1 1 calc R .
C1 C 0.5555(8) 0.5201(6) 0.2012(4) 0.0259(10) Uani 1 1 d . U
C7 C 0.3903(8) 0.6963(6) 0.3285(4) 0.0255(11) Uani 1 1 d . U
H7 H 0.3746 0.6174 0.3693 0.031 Uiso 1 1 calc R .
C5 C 0.4439(7) 0.9230(6) 0.2120(4) 0.0234(10) Uani 1 1 d . U
C11 C -0.0613(7) 0.7812(6) 0.2851(4) 0.0222(10) Uani 1 1 d . U
H11 H -0.0485 0.8713 0.2653 0.027 Uiso 1 1 calc R .
C8 C 0.3480(8) 0.9421(6) 0.3029(4) 0.0272(11) Uani 1 1 d . U
H8 H 0.3007 1.0351 0.3245 0.033 Uiso 1 1 calc R .
O3 O -0.0900(5) 0.9525(4) 0.4424(3) 0.0269(7) Uani 1 1 d . U
O2 O 0.6295(6) 0.5124(4) 0.1133(3) 0.0389(10) Uani 1 1 d . U
O4 O -0.3073(6) 0.8784(5) 0.5180(3) 0.0359(10) Uani 1 1 d . U
O1 O 0.5371(7) 0.4172(4) 0.2566(3) 0.0409(11) Uani 1 1 d . U
N3 N 0.3212(7) 1.1733(5) 0.1331(4) 0.0411(13) Uani 1 1 d . U
C3 C 0.6197(8) 1.0736(6) 0.1199(4) 0.0289(11) Uani 1 1 d . U
H3 H 0.7365 1.0049 0.1231 0.035 Uiso 1 1 calc R .
C4 C 0.3955(9) 1.2664(7) 0.0923(5) 0.0374(14) Uani 1 1 d . U
H4 H 0.3285 1.3636 0.0724 0.045 Uiso 1 1 calc R .
N4 N 0.5781(7) 1.2107(5) 0.0810(3) 0.0283(10) Uani 1 1 d . U
O7 O -0.0431(6) 0.2557(4) 0.3302(3) 0.0354(10) Uani 1 1 d . U
C17 C -0.1023(8) 0.3589(6) 0.3825(4) 0.0255(10) Uani 1 1 d . U
C16 C 0.0630(8) 0.7084(6) 0.1172(4) 0.0282(11) Uani 1 1 d . U
O5 O 0.0246(9) 0.8360(5) 0.0812(4) 0.075(2) Uani 1 1 d . U
O6 O 0.1657(6) 0.6031(5) 0.0696(3) 0.0392(11) Uani 1 1 d . U
O8 O -0.1729(6) 0.3444(4) 0.4704(3) 0.0320(9) Uani 1 1 d . U
O9 O 0.9408(6) 0.1990(5) 0.1503(3) 0.0459(11) Uani 1 1 d . U
H9A H 1.0475 0.1688 0.1182 0.069 Uiso 1 1 d R .
H9B H 0.9338 0.2223 0.2085 0.069 Uiso 1 1 d R .
O10 O 0.4215(7) 0.7870(7) 0.5833(4) 0.0629(16) Uani 1 1 d . U
H10A H 0.3934 0.8101 0.6440 0.094 Uiso 1 1 d GR .
H10B H 0.4970 0.8283 0.5560 0.094 Uiso 1 1 d GR .
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
N1 Zn1 O3 92.48(16) . .
O3 Zn1 N1 121.31(16) 2_576 .
O3 Zn1 O3 76.14(16) 2_576 .
O3 Zn1 O8 139.66(16) 2_576 2_566
O3 Zn1 O10 94.4(2) 2_576 .
O8 Zn1 N1 97.05(16) 2_566 .
O8 Zn1 O3 91.38(16) 2_566 .
O8 Zn1 O10 92.2(2) 2_566 .
O10 Zn1 N1 97.6(2) . .
O10 Zn1 O3 168.9(2) . .
O2 Zn2 N4 108.37(19) . 1_545
O2 Zn2 O9 108.5(2) . .
O6 Zn2 O2 97.98(17) 2_665 .
O6 Zn2 N4 126.1(2) 2_665 1_545
O6 Zn2 O9 115.7(2) 2_665 .
O9 Zn2 N4 99.4(2) . 1_545
C13 C12 C16 121.8(5) . .
C11 C12 C13 120.4(5) . .
C11 C12 C16 117.8(5) . .
C7 N1 Zn1 119.3(3) . .
C8 N1 Zn1 121.9(3) . .
C8 N1 C7 118.5(4) . .
C15 C10 C9 120.2(4) . .
C15 C10 C11 120.2(5) . .
C11 C10 C9 119.4(4) . .
C14 C15 C10 119.9(4) . .
O3 C9 C10 115.3(4) . .
O4 C9 C10 121.3(5) . .
O4 C9 O3 123.4(5) . .
N3 N2 C5 120.9(4) . .
C3 N2 C5 130.3(5) . .
C3 N2 N3 108.6(4) . .
C15 C14 C13 120.3(5) . .
C15 C14 C17 119.3(4) . .
C13 C14 C17 120.4(5) . .
C6 C2 C1 119.8(4) . .
C7 C2 C6 119.3(5) . .
C7 C2 C1 120.9(5) . .
C14 C13 C12 119.7(5) . .
C5 C6 C2 117.4(5) . .
O2 C1 C2 115.4(5) . .
O1 C1 C2 119.4(5) . .
O1 C1 O2 125.2(5) . .
N1 C7 C2 122.4(5) . .
C6 C5 N2 120.8(5) . .
C8 C5 N2 118.1(5) . .
C8 C5 C6 121.0(5) . .
C12 C11 C10 119.4(5) . .
N1 C8 C5 121.3(5) . .
Zn1 O3 Zn1 103.86(16) 2_576 .
C9 O3 Zn1 115.8(4) . .
C9 O3 Zn1 118.5(3) . 2_576
C1 O2 Zn2 121.4(4) . .
C4 N3 N2 103.3(5) . .
N4 C3 N2 109.6(5) . .
N3 C4 N4 114.5(5) . .
C3 N4 Zn2 125.7(4) . 1_565
C3 N4 C4 103.9(5) . .
C4 N4 Zn2 126.8(4) . 1_565
O7 C17 C14 122.1(5) . .
O7 C17 O8 121.5(5) . .
O8 C17 C14 116.3(5) . .
O5 C16 C12 120.5(5) . .
O5 C16 O6 121.7(5) . .
O6 C16 C12 117.8(5) . .
C16 O6 Zn2 110.8(3) . 2_665
C17 O8 Zn1 108.9(3) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.101(4) .
Zn1 O3 2.297(4) .
Zn1 O3 1.989(4) 2_576
Zn1 O8 1.990(4) 2_566
Zn1 O10 2.028(5) .
Zn2 O2 1.952(4) .
Zn2 N4 2.022(5) 1_545
Zn2 O6 1.943(4) 2_665
Zn2 O9 1.986(5) .
C12 C13 1.397(7) .
C12 C11 1.394(7) .
C12 C16 1.487(7) .
N1 C7 1.341(7) .
N1 C8 1.338(6) .
C10 C15 1.397(7) .
C10 C9 1.512(7) .
C10 C11 1.403(7) .
C15 C14 1.388(7) .
C9 O3 1.295(6) .
C9 O4 1.217(6) .
N2 C5 1.427(6) .
N2 N3 1.373(7) .
N2 C3 1.346(7) .
C14 C13 1.397(7) .
C14 C17 1.511(7) .
C2 C6 1.384(7) .
C2 C1 1.517(7) .
C2 C7 1.384(7) .
C6 C5 1.377(7) .
C1 O2 1.269(6) .
C1 O1 1.222(6) .
C5 C8 1.375(7) .
O3 Zn1 1.989(4) 2_576
N3 C4 1.296(7) .
C3 N4 1.317(7) .
C4 N4 1.350(8) .
N4 Zn2 2.021(5) 1_565
O7 C17 1.236(6) .
C17 O8 1.273(7) .
C16 O5 1.225(7) .
C16 O6 1.271(7) .
O6 Zn2 1.943(4) 2_665
O8 Zn1 1.990(4) 2_566
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_4
Zn1 N1 C7 C2 -176.6(4) .
Zn1 N1 C8 C5 174.9(4) .
C12 C16 O6 Zn2 -176.7(4) 2_665
C10 C15 C14 C13 -2.1(8) .
C10 C15 C14 C17 178.0(5) .
C10 C9 O3 Zn1 -78.1(5) .
C10 C9 O3 Zn1 157.5(4) 2_576
C15 C10 C9 O3 146.7(5) .
C15 C10 C9 O4 -33.3(8) .
C15 C10 C11 C12 1.2(8) .
C15 C14 C13 C12 -0.5(9) .
C15 C14 C17 O7 -177.5(6) .
C15 C14 C17 O8 0.4(8) .
C9 C10 C15 C14 -173.4(5) .
C9 C10 C11 C12 176.4(5) .
N2 C5 C8 N1 -179.8(5) .
N2 N3 C4 N4 2.8(8) .
N2 C3 N4 Zn2 159.3(4) 1_565
N2 C3 N4 C4 -0.6(7) .
C14 C17 O8 Zn1 175.3(4) 2_566
C2 C6 C5 N2 -179.3(5) .
C2 C6 C5 C8 0.3(9) .
C2 C1 O2 Zn2 174.3(4) .
C13 C12 C11 C10 -3.8(8) .
C13 C12 C16 O5 159.5(7) .
C13 C12 C16 O6 -22.1(8) .
C13 C14 C17 O7 2.5(9) .
C13 C14 C17 O8 -179.5(5) .
C6 C2 C1 O2 -4.8(8) .
C6 C2 C1 O1 176.0(6) .
C6 C2 C7 N1 2.5(9) .
C6 C5 C8 N1 0.7(9) .
C1 C2 C6 C5 178.9(5) .
C1 C2 C7 N1 -178.2(5) .
C7 N1 C8 C5 0.0(9) .
C7 C2 C6 C5 -1.8(8) .
C7 C2 C1 O2 175.8(6) .
C7 C2 C1 O1 -3.3(9) .
C5 N2 N3 C4 172.2(5) .
C5 N2 C3 N4 -172.3(5) .
C11 C12 C13 C14 3.5(9) .
C11 C12 C16 O5 -21.0(9) .
C11 C12 C16 O6 157.4(5) .
C11 C10 C15 C14 1.7(8) .
C11 C10 C9 O3 -28.5(7) .
C11 C10 C9 O4 151.5(6) .
C8 N1 C7 C2 -1.5(8) .
O4 C9 O3 Zn1 -22.6(8) 2_576
O4 C9 O3 Zn1 101.9(6) .
O1 C1 O2 Zn2 -6.6(9) .
N3 N2 C5 C6 127.4(6) .
N3 N2 C5 C8 -52.1(8) .
N3 N2 C3 N4 2.4(7) .
N3 C4 N4 Zn2 -161.1(5) 1_565
N3 C4 N4 C3 -1.5(8) .
C3 N2 C5 C6 -58.5(8) .
C3 N2 C5 C8 122.0(7) .
C3 N2 N3 C4 -3.1(7) .
O7 C17 O8 Zn1 -6.7(7) 2_566
C17 C14 C13 C12 179.4(5) .
C16 C12 C13 C14 -177.0(5) .
C16 C12 C11 C10 176.7(5) .
O5 C16 O6 Zn2 1.7(8) 2_665
