#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/55/7215510.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_7215510
loop_
_publ_author_name
'Hashemi, Lida'
'Morsali, Ali'
_publ_section_title
;
 A new lead(ii) nanoporous three-dimensional coordination polymer: pore
 size effect on iodine adsorption affinity
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4955
_journal_paper_doi               10.1039/c4ce00454j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C13 H10 N6 O3 Pb S, 1.5(C H4 O)'
_chemical_formula_sum            'C14.5 H16 N6 O4.5 Pb S'
_chemical_formula_weight         585.58
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.607(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.684(4)
_cell_length_b                   10.0017(12)
_cell_length_c                   13.3763(17)
_cell_measurement_reflns_used    3094
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      2.55
_cell_volume                     4062.1(9)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24504
_diffrn_reflns_theta_full        29.83
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.443
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.683
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                4613
_reflns_number_total             5776
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4ce00454j2.cif
_cod_data_source_block           HA111
_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/rss-feeds/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215510.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14.50 H16 N6 O4.50 Pb S'
_cod_database_code               7215510
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pb1 Pb 0.246458(6) 0.173727(18) 0.145186(14) 0.01135(6) Uani 1 1 d .
O1 O 0.25334(11) 0.3851(4) 0.2849(3) 0.0153(7) Uani 1 1 d .
O2 O 0.31156(14) 0.4457(4) 0.4065(3) 0.0237(9) Uani 1 1 d .
O3 O 0.31327(13) 0.2684(4) 0.3115(3) 0.0227(9) Uani 1 1 d .
S1 S 0.28856(7) 0.62536(16) 0.14398(14) 0.0409(5) Uani 1 1 d .
N1 N 0.27171(15) 0.3704(4) 0.0582(3) 0.0148(9) Uani 1 1 d .
N2 N 0.32135(14) 0.0794(4) 0.1275(3) 0.0153(9) Uani 1 1 d .
N3 N 0.47606(14) -0.0265(5) 0.1227(4) 0.0198(10) Uani 1 1 d .
N4 N 0.51267(14) -0.1056(5) 0.1194(4) 0.0189(10) Uani 1 1 d .
N5 N 0.66835(15) -0.2045(5) 0.1146(4) 0.0171(9) Uani 1 1 d .
N6 N 0.29283(15) 0.3666(5) 0.3344(4) 0.0164(9) Uani 1 1 d .
C1 C 0.27902(17) 0.4779(5) 0.0950(4) 0.0158(10) Uani 1 1 d .
C2 C 0.32388(17) -0.0517(5) 0.1069(4) 0.0146(10) Uani 1 1 d .
H2A H 0.2978 -0.1041 0.0917 0.017 Uiso 1 1 calc R
C3 C 0.36313(18) -0.1126(5) 0.1070(4) 0.0176(11) Uani 1 1 d .
H3A H 0.3641 -0.2061 0.0955 0.021 Uiso 1 1 calc R
C4 C 0.40126(17) -0.0352(6) 0.1243(4) 0.0175(11) Uani 1 1 d .
C5 C 0.39838(17) 0.1002(5) 0.1446(4) 0.0158(10) Uani 1 1 d .
H5A H 0.4238 0.1554 0.1579 0.019 Uiso 1 1 calc R
C6 C 0.35808(17) 0.1540(5) 0.1452(4) 0.0165(11) Uani 1 1 d .
H6A H 0.3564 0.2469 0.1585 0.020 Uiso 1 1 calc R
C7 C 0.44266(18) -0.0993(6) 0.1204(4) 0.0181(11) Uani 1 1 d .
H7A H 0.4445 -0.1938 0.1161 0.022 Uiso 1 1 calc R
C8 C 0.54528(17) -0.0310(6) 0.1190(4) 0.0191(11) Uani 1 1 d .
H8A H 0.5426 0.0635 0.1203 0.023 Uiso 1 1 calc R
C9 C 0.58750(17) -0.0935(6) 0.1165(4) 0.0167(11) Uani 1 1 d .
C10 C 0.59274(18) -0.2305(6) 0.1114(5) 0.0205(12) Uani 1 1 d .
H10A H 0.5688 -0.2891 0.1087 0.025 Uiso 1 1 calc R
C11 C 0.63281(19) -0.2804(6) 0.1104(5) 0.0234(12) Uani 1 1 d .
H11A H 0.6358 -0.3747 0.1065 0.028 Uiso 1 1 calc R
C12 C 0.66365(17) -0.0707(5) 0.1223(4) 0.0157(10) Uani 1 1 d .
H12A H 0.6885 -0.0151 0.1278 0.019 Uiso 1 1 calc R
C13 C 0.62403(16) -0.0110(6) 0.1226(4) 0.0167(11) Uani 1 1 d .
H13A H 0.6217 0.0834 0.1269 0.020 Uiso 1 1 calc R
O4 O 0.3978(3) 0.3997(8) 0.5173(7) 0.061(2) Uani 0.75 1 d P
H4O H 0.4182 0.4041 0.4889 0.091 Uiso 0.75 1 calc PR
O5 O 0.5654(4) 0.3174(9) 0.1366(10) 0.087(3) Uani 0.75 1 d P
H5O H 0.5812 0.3849 0.1573 0.131 Uiso 0.75 1 calc PR
C14 C 0.4091(4) 0.4839(10) 0.6130(9) 0.055(3) Uani 0.75 1 d P
H14A H 0.3993 0.4390 0.6677 0.083 Uiso 0.75 1 calc PR
H14B H 0.3943 0.5707 0.5972 0.083 Uiso 0.75 1 calc PR
H14C H 0.4410 0.4975 0.6372 0.083 Uiso 0.75 1 calc PR
C15 C 0.5210(4) 0.3538(16) 0.1134(12) 0.081(5) Uani 0.75 1 d P
H15A H 0.5114 0.3484 0.1769 0.122 Uiso 0.75 1 calc PR
H15B H 0.5032 0.2929 0.0606 0.122 Uiso 0.75 1 calc PR
H15C H 0.5172 0.4455 0.0866 0.122 Uiso 0.75 1 calc PR
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'
S S 0.1246 0.1234 '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 Pb1 N2 79.93(14) . .
N1 Pb1 N1 70.23(16) . 7
N2 Pb1 N1 77.56(14) . 7
N1 Pb1 N5 88.62(14) . 3_455
N2 Pb1 N5 165.28(14) . 3_455
N1 Pb1 N5 89.92(14) 7 3_455
C1 N1 Pb1 124.6(4) . .
C1 N1 Pb1 122.7(4) . 7
Pb1 N1 Pb1 109.77(16) . 7
C6 N2 C2 118.5(5) . .
C6 N2 Pb1 122.9(3) . .
C2 N2 Pb1 118.4(3) . .
C7 N3 N4 111.2(5) . .
C8 N4 N3 110.2(5) . .
C11 N5 C12 116.9(5) . .
C11 N5 Pb1 118.3(4) . 3_545
C12 N5 Pb1 123.7(3) . 3_545
O1 N6 O2 119.6(4) . .
O1 N6 O3 119.5(4) . .
O2 N6 O3 120.9(4) . .
N1 C1 S1 179.3(6) . .
N2 C2 C3 122.3(5) . .
N2 C2 H2A 118.8 . .
C3 C2 H2A 118.8 . .
C2 C3 C4 119.3(5) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C5 C4 C3 118.1(5) . .
C5 C4 C7 122.6(5) . .
C3 C4 C7 119.3(5) . .
C6 C5 C4 119.4(5) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
N2 C6 C5 122.3(5) . .
N2 C6 H6A 118.8 . .
C5 C6 H6A 118.8 . .
N3 C7 C4 119.4(5) . .
N3 C7 H7A 120.3 . .
C4 C7 H7A 120.3 . .
N4 C8 C9 119.3(5) . .
N4 C8 H8A 120.4 . .
C9 C8 H8A 120.4 . .
C10 C9 C13 118.4(5) . .
C10 C9 C8 122.6(5) . .
C13 C9 C8 118.9(5) . .
C11 C10 C9 119.1(5) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
N5 C11 C10 124.2(5) . .
N5 C11 H11A 117.9 . .
C10 C11 H11A 117.9 . .
N5 C12 C13 122.9(5) . .
N5 C12 H12A 118.5 . .
C13 C12 H12A 118.5 . .
C12 C13 C9 118.5(5) . .
C12 C13 H13A 120.8 . .
C9 C13 H13A 120.8 . .
C14 O4 H4O 109.5 . .
C15 O5 H5O 109.5 . .
O4 C14 H14A 109.5 . .
O4 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O4 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O5 C15 H15A 109.5 . .
O5 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O5 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 N1 2.529(4) .
Pb1 N2 2.627(4) .
Pb1 N1 2.652(4) 7
Pb1 N5 2.683(4) 3_455
Pb1 O3 2.763(4) .
Pb1 O1 2.789(4) .
Pb1 O2 2.886(4) 4_545
Pb1 O1 3.034(4) 4_545
Pb1 S1 3.348(2) 4_545
O1 N6 1.251(6) .
O2 N6 1.258(6) .
O3 N6 1.261(6) .
S1 C1 1.607(6) .
N1 C1 1.178(7) .
N1 Pb1 2.652(4) 7
N2 C6 1.345(7) .
N2 C2 1.346(7) .
N3 C7 1.277(7) .
N3 N4 1.415(6) .
N4 C8 1.276(7) .
N5 C11 1.346(7) .
N5 C12 1.353(7) .
N5 Pb1 2.683(4) 3_545
C2 C3 1.384(7) .
C2 H2A 0.9500 .
C3 C4 1.397(8) .
C3 H3A 0.9500 .
C4 C5 1.389(8) .
C4 C7 1.474(7) .
C5 C6 1.388(7) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.486(7) .
C8 H8A 0.9500 .
C9 C10 1.384(8) .
C9 C13 1.404(7) .
C10 C11 1.368(8) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C13 1.391(7) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
O4 C14 1.488(13) .
O4 H4O 0.8400 .
O5 C15 1.399(16) .
O5 H5O 0.8400 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
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
_geom_hbond_publ_flag
O4 H4O O5 0.84 2.08 2.77(2) 138 2_655 yes
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_4
N2 Pb1 N1 C1 -118.8(5) . .
N1 Pb1 N1 C1 160.9(6) 7 .
N5 Pb1 N1 C1 70.5(5) 3_455 .
N2 Pb1 N1 Pb1 80.29(17) . 7
N1 Pb1 N1 Pb1 0.0 7 7
N5 Pb1 N1 Pb1 -90.41(17) 3_455 7
N1 Pb1 N2 C6 40.6(4) . .
N1 Pb1 N2 C6 112.4(4) 7 .
N5 Pb1 N2 C6 80.1(7) 3_455 .
N1 Pb1 N2 C2 -144.1(4) . .
N1 Pb1 N2 C2 -72.3(4) 7 .
N5 Pb1 N2 C2 -104.6(6) 3_455 .
C7 N3 N4 C8 178.3(5) . .
Pb1 N1 C1 S1 -128(42) . .
Pb1 N1 C1 S1 31(43) 7 .
C6 N2 C2 C3 2.4(8) . .
Pb1 N2 C2 C3 -173.1(4) . .
N2 C2 C3 C4 -3.0(8) . .
C2 C3 C4 C5 2.3(8) . .
C2 C3 C4 C7 -177.6(5) . .
C3 C4 C5 C6 -1.1(8) . .
C7 C4 C5 C6 178.8(5) . .
C2 N2 C6 C5 -1.1(8) . .
Pb1 N2 C6 C5 174.2(4) . .
C4 C5 C6 N2 0.5(8) . .
N4 N3 C7 C4 179.3(4) . .
C5 C4 C7 N3 -8.9(8) . .
C3 C4 C7 N3 171.0(5) . .
N3 N4 C8 C9 179.6(4) . .
N4 C8 C9 C10 1.9(8) . .
N4 C8 C9 C13 -176.1(5) . .
C13 C9 C10 C11 -1.3(8) . .
C8 C9 C10 C11 -179.4(5) . .
C12 N5 C11 C10 1.4(9) . .
Pb1 N5 C11 C10 169.5(5) 3_545 .
C9 C10 C11 N5 0.3(10) . .
C11 N5 C12 C13 -2.1(8) . .
Pb1 N5 C12 C13 -169.5(4) 3_545 .
N5 C12 C13 C9 1.2(8) . .
C10 C9 C13 C12 0.6(7) . .
C8 C9 C13 C12 178.7(5) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198466
