#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:37:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/73/7057322.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_7057322
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         'C8 H7 N5 O6 Pb, H2 O'
_chemical_formula_sum            'C8 H9 N5 O7 Pb'
_chemical_formula_weight         494.39
_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             2018-04-18
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-18 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                113.286(6)
_cell_angle_beta                 106.951(6)
_cell_angle_gamma                97.512(5)
_cell_formula_units_Z            2
_cell_length_a                   7.127(3)
_cell_length_b                   9.930(4)
_cell_length_c                   10.576(4)
_cell_measurement_reflns_used    1898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.909
_cell_measurement_theta_min      2.326
_cell_volume                     631.3(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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.1311
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3172
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         2.263
_exptl_absorpt_coefficient_mu    13.407
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0998 before and 0.0317 after correction. The Ratio of minimum to maximum transmission is 0.7299. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.195
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0479
_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)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1842
_reflns_number_total             2146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01144c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7057317--7057323.cif.'
_cod_original_cell_volume        631.4(4)
_cod_database_code               7057322
_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.
;
_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
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
4.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C4(H4), C3(H3), C5(H5)
;
_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
N4 N 2.1285(16) 0.7934(11) 1.3299(11) 0.0313(18) Uani 1 1 d . U
C7 C 2.0044(19) 0.7760(13) 1.2024(13) 0.031(2) Uani 1 1 d . U
H7 H 1.9430 0.6829 1.1170 0.038 Uiso 1 1 calc R .
C8 C 2.184(2) 0.9485(13) 1.4209(14) 0.036(2) Uani 1 1 d . U
H8 H 2.2739 0.9955 1.5195 0.044 Uiso 1 1 calc R .
N3 N 2.0943(17) 1.0236(11) 1.3531(11) 0.0343(19) Uani 1 1 d . U
N2 N 1.9775(15) 0.9108(10) 1.2113(10) 0.0262(15) Uani 1 1 d . U
C2 C 1.6400(16) 0.8807(12) 0.8586(12) 0.0234(15) Uani 1 1 d . U
C1 C 1.5126(18) 0.7671(13) 0.6992(12) 0.0284(18) Uani 1 1 d . U
O2 O 1.5382(17) 0.6353(11) 0.6503(10) 0.050(2) Uani 1 1 d . U
O1 O 1.3853(15) 0.8066(10) 0.6225(9) 0.0383(15) Uani 1 1 d . U
Pb1 Pb 1.22522(6) 0.57821(4) 0.39265(4) 0.0281(2) Uani 1 1 d . U
N1 N 1.7581(16) 1.1397(11) 1.0402(11) 0.0339(18) Uani 1 1 d . U
C4 C 1.7444(16) 0.8349(12) 0.9582(12) 0.0238(17) Uani 1 1 d . U
H4 H 1.7386 0.7326 0.9302 0.029 Uiso 1 1 calc R .
C3 C 1.6498(17) 1.0332(13) 0.9054(12) 0.0269(18) Uani 1 1 d . U
H3 H 1.5749 1.0617 0.8369 0.032 Uiso 1 1 calc R .
C6 C 1.8595(16) 0.9477(12) 1.1030(11) 0.0222(15) Uani 1 1 d . U
C5 C 1.8657(18) 1.0985(13) 1.1415(13) 0.0296(19) Uani 1 1 d . U
H5 H 1.9445 1.1732 1.2380 0.036 Uiso 1 1 calc R .
O3 O 1.5186(15) 0.6945(11) 0.3405(10) 0.0438(18) Uani 1 1 d . U
O5 O 1.2793(15) 0.5392(10) 0.1283(10) 0.0430(18) Uani 1 1 d . U
O6 O 0.9034(14) 0.6316(10) 0.4841(9) 0.0377(19) Uani 1 1 d . U
H6A H 0.8231 0.6940 0.4955 0.056 Uiso 1 1 d R .
H6B H 0.8196 0.5383 0.4322 0.056 Uiso 1 1 d R .
O4 O 1.5472(18) 0.6798(15) 0.1403(13) 0.063(3) Uani 1 1 d . U
N5 N 1.4534(16) 0.6400(12) 0.2034(12) 0.0326(16) Uani 1 1 d . U
O7 O 0.7979(15) 0.4513(10) 0.1758(12) 0.048(2) Uani 1 1 d . U
H7A H 0.7390 0.3572 0.1132 0.072 Uiso 1 1 d R .
H7B H 0.7334 0.5069 0.1843 0.072 Uiso 1 1 d R .
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'
Pb Pb -3.3944 10.1111 '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
C7 N4 C8 104.0(9) . .
C7 N4 Pb1 126.5(8) . 1_656
C8 N4 Pb1 129.4(8) . 1_656
N4 C7 H7 124.5 . .
N4 C7 N2 111.0(10) . .
N2 C7 H7 124.5 . .
N4 C8 H8 123.5 . .
N3 C8 N4 112.9(11) . .
N3 C8 H8 123.5 . .
C8 N3 N2 103.6(9) . .
C7 N2 N3 108.5(9) . .
C7 N2 C6 131.0(10) . .
N3 N2 C6 120.4(8) . .
C4 C2 C1 121.2(9) . .
C4 C2 C3 119.5(10) . .
C3 C2 C1 119.4(9) . .
O2 C1 C2 118.4(10) . .
O1 C1 C2 118.6(10) . .
O1 C1 O2 123.0(11) . .
C1 O1 Pb1 102.5(7) . .
N4 Pb1 O7 73.2(3) 1_454 .
O1 Pb1 N4 75.2(3) . 1_454
O1 Pb1 O3 81.0(3) . .
O1 Pb1 O7 130.9(3) . .
O3 Pb1 N4 72.7(3) . 1_454
O3 Pb1 O7 122.5(3) . .
C3 N1 C5 118.5(10) . .
C2 C4 H4 121.3 . .
C2 C4 C6 117.4(10) . .
C6 C4 H4 121.3 . .
C2 C3 H3 118.2 . .
N1 C3 C2 123.6(10) . .
N1 C3 H3 118.2 . .
C4 C6 N2 120.9(9) . .
C5 C6 N2 118.9(10) . .
C5 C6 C4 120.2(10) . .
N1 C5 C6 120.9(11) . .
N1 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
N5 O3 Pb1 104.1(7) . .
H6A O6 H6B 105.5 . .
O3 N5 O5 118.0(9) . .
O4 N5 O3 122.1(12) . .
O4 N5 O5 119.9(11) . .
Pb1 O7 H7A 125.9 . .
Pb1 O7 H7B 115.3 . .
H7A O7 H7B 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4 C7 1.307(16) .
N4 C8 1.380(15) .
N4 Pb1 2.593(9) 1_656
C7 H7 0.9300 .
C7 N2 1.347(14) .
C8 H8 0.9300 .
C8 N3 1.325(15) .
N3 N2 1.377(14) .
N2 C6 1.416(14) .
C2 C1 1.509(16) .
C2 C4 1.371(15) .
C2 C3 1.379(15) .
C1 O2 1.263(14) .
C1 O1 1.246(14) .
O1 Pb1 2.388(8) .
Pb1 N4 2.593(9) 1_454
Pb1 O3 2.560(9) .
Pb1 O7 2.960(10) .
N1 C3 1.304(15) .
N1 C5 1.360(15) .
C4 H4 0.9300 .
C4 C6 1.394(15) .
C3 H3 0.9300 .
C6 C5 1.379(15) .
C5 H5 0.9300 .
O3 N5 1.238(13) .
O5 N5 1.283(14) .
O6 H6A 0.8945 .
O6 H6B 0.8826 .
O4 N5 1.203(13) .
O7 H7A 0.8569 .
O7 H7B 0.7584 .
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
N4 C7 N2 N3 1.0(14) .
N4 C7 N2 C6 179.6(11) .
N4 C8 N3 N2 -0.5(14) .
C7 N4 C8 N3 1.1(15) .
C7 N2 C6 C4 0.1(17) .
C7 N2 C6 C5 -177.6(11) .
C8 N4 C7 N2 -1.3(14) .
C8 N3 N2 C7 -0.3(13) .
C8 N3 N2 C6 -179.0(10) .
N3 N2 C6 C4 178.6(10) .
N3 N2 C6 C5 0.8(15) .
N2 C6 C5 N1 178.7(10) .
C2 C1 O1 Pb1 -176.9(8) .
C2 C4 C6 N2 -177.8(9) .
C2 C4 C6 C5 -0.1(15) .
C1 C2 C4 C6 179.6(10) .
C1 C2 C3 N1 -179.0(11) .
O2 C1 O1 Pb1 2.0(14) .
Pb1 N4 C7 N2 175.7(7) 1_656
Pb1 N4 C8 N3 -175.7(8) 1_656
Pb1 O3 N5 O5 -5.2(11) .
Pb1 O3 N5 O4 174.2(10) .
C4 C2 C1 O2 -15.3(16) .
C4 C2 C1 O1 163.8(11) .
C4 C2 C3 N1 1.7(17) .
C4 C6 C5 N1 0.9(17) .
C3 C2 C1 O2 165.5(11) .
C3 C2 C1 O1 -15.5(16) .
C3 C2 C4 C6 -1.2(15) .
C3 N1 C5 C6 -0.5(17) .
C5 N1 C3 C2 -0.9(17) .
