#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/61/7226172.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_7226172
loop_
_publ_author_name
'Mahmoudi, Ghodrat'
'Bauzá, Antonio'
'Frontera, Antonio'
'Garczarek, Piotr'
'Stilinović, Vladimir'
'Kirillov, Alexander M.'
'Kennedy, Alan'
'Ruiz-Pérez, Catalina'
_publ_section_title
;
 Metal--organic and supramolecular lead(ii) networks assembled from
 isomeric nicotinoylhydrazone blocks: the effects of ligand geometry and
 counter-ion on topology and supramolecular assembly
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5375
_journal_paper_doi               10.1039/C6CE00900J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C13 H12 N6 O7 Pb'
_chemical_formula_weight         571.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-19 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0537(3)
_cell_length_b                   23.1055(8)
_cell_length_c                   7.8698(3)
_cell_measurement_reflns_used    8349
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.44
_cell_volume                     1628.38(10)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29363
_diffrn_reflns_theta_full        33.17
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    10.416
_exptl_absorpt_correction_T_max  0.6240
_exptl_absorpt_correction_T_min  0.2865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.627
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0195P)²+1.3056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                4981
_reflns_number_total             6193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00900j2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7226172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pb1 Pb 0.209579(12) 0.157539(5) 0.056512(14) 0.01198(3) Uani 1 1 d .
N1 N 0.4676(3) 0.28102(12) -0.3253(3) 0.0165(5) Uani 1 1 d .
N2 N 0.3729(3) 0.11237(11) -0.2179(3) 0.0126(5) Uani 1 1 d .
N3 N 0.3339(3) 0.05464(11) -0.2409(3) 0.0132(5) Uani 1 1 d .
H3B H 0.385(4) 0.0355(16) -0.290(4) 0.018(10) Uiso 1 1 d .
N4 N -0.0058(3) -0.10205(11) -0.2208(3) 0.0167(6) Uani 1 1 d .
N5 N 0.4107(3) 0.07583(12) 0.2989(3) 0.0159(5) Uani 1 1 d .
N6 N 0.0565(3) 0.23542(11) -0.2572(3) 0.0137(5) Uani 1 1 d .
O1 O 0.1251(2) 0.06735(9) -0.1180(3) 0.0158(4) Uani 1 1 d .
O2 O 0.3319(3) 0.11241(11) 0.3614(3) 0.0266(6) Uani 1 1 d .
O3 O 0.4053(3) 0.07358(11) 0.1385(3) 0.0266(6) Uani 1 1 d .
O4 O 0.4965(3) 0.04381(11) 0.3934(3) 0.0290(6) Uani 1 1 d .
O5 O 0.0114(2) 0.18614(10) -0.2222(3) 0.0172(5) Uani 1 1 d .
O6 O 0.1731(2) 0.25598(10) -0.1692(3) 0.0191(5) Uani 1 1 d .
O7 O -0.0099(3) 0.26399(11) -0.3783(3) 0.0233(5) Uani 1 1 d .
C1 C 0.1465(3) -0.02009(13) -0.2672(4) 0.0119(6) Uani 1 1 d .
C2 C 0.0636(3) -0.05329(13) -0.1671(4) 0.0148(6) Uani 1 1 d .
H2A H 0.0564 -0.0403 -0.0541 0.018 Uiso 1 1 calc R
C3 C 0.0067(3) -0.12010(14) -0.3809(4) 0.0163(6) Uani 1 1 d .
H3A H -0.0431 -0.1546 -0.4221 0.020 Uiso 1 1 calc R
C4 C 0.0886(3) -0.09061(14) -0.4875(4) 0.0156(6) Uani 1 1 d .
H4A H 0.0965 -0.1053 -0.5986 0.019 Uiso 1 1 calc R
C5 C 0.1590(3) -0.03951(14) -0.4314(4) 0.0141(6) Uani 1 1 d .
H5A H 0.2147 -0.0182 -0.5035 0.017 Uiso 1 1 calc R
C6 C 0.2018(3) 0.03734(13) -0.2008(4) 0.0131(6) Uani 1 1 d .
C7 C 0.5125(3) 0.12431(13) -0.2125(3) 0.0116(6) Uani 1 1 d .
C8 C 0.6340(4) 0.08029(14) -0.2060(4) 0.0180(6) Uani 1 1 d .
H8A H 0.6218 0.0512 -0.1187 0.027 Uiso 1 1 calc R
H8B H 0.7311 0.0993 -0.1768 0.027 Uiso 1 1 calc R
H8C H 0.6288 0.0615 -0.3184 0.027 Uiso 1 1 calc R
C9 C 0.5475(3) 0.18659(13) -0.2188(4) 0.0127(6) Uani 1 1 d .
C10 C 0.4476(3) 0.22375(13) -0.3162(4) 0.0147(6) Uani 1 1 d .
H10A H 0.3602 0.2075 -0.3800 0.018 Uiso 1 1 calc R
C11 C 0.5918(3) 0.30336(14) -0.2360(4) 0.0174(6) Uani 1 1 d .
H11A H 0.6065 0.3440 -0.2397 0.021 Uiso 1 1 calc R
C12 C 0.6992(4) 0.27009(14) -0.1391(4) 0.0181(7) Uani 1 1 d .
H12A H 0.7866 0.2876 -0.0791 0.022 Uiso 1 1 calc R
C13 C 0.6783(3) 0.21091(14) -0.1302(4) 0.0158(6) Uani 1 1 d .
H13A H 0.7515 0.1872 -0.0650 0.019 Uiso 1 1 calc 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
O1 Pb1 O3 70.67(7) . .
O1 Pb1 O2 102.37(8) . .
O3 Pb1 O2 47.69(7) . .
O1 Pb1 O5 69.64(7) . .
O3 Pb1 O5 135.95(7) . .
O2 Pb1 O5 162.16(7) . .
O1 Pb1 N4 72.58(7) . 3
O3 Pb1 N4 90.88(8) . 3
O2 Pb1 N4 67.32(8) . 3
O5 Pb1 N4 94.88(7) . 3
O1 Pb1 N1 140.32(7) . 4_566
O3 Pb1 N1 78.02(8) . 4_566
O2 Pb1 N1 71.61(8) . 4_566
O5 Pb1 N1 124.93(7) . 4_566
N4 Pb1 N1 132.63(8) 3 4_566
C11 N1 C10 117.6(3) . .
C11 N1 Pb1 125.4(2) . 4_565
C10 N1 Pb1 114.2(2) . 4_565
C7 N2 N3 116.2(3) . .
C6 N3 N2 118.4(3) . .
C6 N3 H3B 124(3) . .
N2 N3 H3B 117(3) . .
C2 N4 C3 117.3(3) . .
C2 N4 Pb1 124.73(19) . 3
C3 N4 Pb1 117.0(2) . 3
O4 N5 O2 120.7(3) . .
O4 N5 O3 120.5(3) . .
O2 N5 O3 118.8(3) . .
O7 N6 O5 121.0(3) . .
O7 N6 O6 119.5(3) . .
O5 N6 O6 119.5(3) . .
C6 O1 Pb1 126.6(2) . .
N5 O2 Pb1 95.42(17) . .
N5 O3 Pb1 98.06(18) . .
N6 O5 Pb1 101.61(17) . .
C5 C1 C2 118.2(3) . .
C5 C1 C6 123.1(3) . .
C2 C1 C6 118.3(3) . .
N4 C2 C1 123.7(3) . .
N4 C2 H2A 118.1 . .
C1 C2 H2A 118.1 . .
N4 C3 C4 122.9(3) . .
N4 C3 H3A 118.6 . .
C4 C3 H3A 118.6 . .
C3 C4 C5 119.4(3) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C4 C5 C1 118.4(3) . .
C4 C5 H5A 120.8 . .
C1 C5 H5A 120.8 . .
O1 C6 N3 123.2(3) . .
O1 C6 C1 120.1(3) . .
N3 C6 C1 116.7(3) . .
N2 C7 C9 115.0(3) . .
N2 C7 C8 124.7(3) . .
C9 C7 C8 120.3(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C13 117.4(3) . .
C10 C9 C7 119.6(3) . .
C13 C9 C7 123.0(3) . .
N1 C10 C9 123.8(3) . .
N1 C10 H10A 118.1 . .
C9 C10 H10A 118.1 . .
N1 C11 C12 123.0(3) . .
N1 C11 H11A 118.5 . .
C12 C11 H11A 118.5 . .
C11 C12 C13 119.2(3) . .
C11 C12 H12A 120.4 . .
C13 C12 H12A 120.4 . .
C12 C13 C9 118.9(3) . .
C12 C13 H13A 120.6 . .
C9 C13 H13A 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.550(2) .
Pb1 O3 2.643(2) .
Pb1 O2 2.700(2) .
Pb1 O5 2.704(2) .
Pb1 N4 2.724(3) 3
Pb1 N1 2.775(3) 4_566
N1 C11 1.338(4) .
N1 C10 1.339(4) .
N1 Pb1 2.775(3) 4_565
N2 C7 1.288(4) .
N2 N3 1.385(4) .
N3 C6 1.342(4) .
N3 H3B 0.79(4) .
N4 C2 1.328(4) .
N4 C3 1.348(4) .
N4 Pb1 2.725(3) 3
N5 O4 1.239(3) .
N5 O2 1.252(3) .
N5 O3 1.257(3) .
N6 O7 1.240(3) .
N6 O5 1.254(3) .
N6 O6 1.267(3) .
O1 C6 1.234(3) .
C1 C5 1.388(4) .
C1 C2 1.395(4) .
C1 C6 1.486(4) .
C2 H2A 0.9500 .
C3 C4 1.379(4) .
C3 H3A 0.9500 .
C4 C5 1.383(4) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C7 C9 1.476(4) .
C7 C8 1.494(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.392(4) .
C9 C13 1.401(4) .
C10 H10A 0.9500 .
C11 C12 1.379(4) .
C11 H11A 0.9500 .
C12 C13 1.384(4) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139202556
