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#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/17/7211786.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_7211786
loop_
_publ_author_name
'Zhang, Kou-Lin'
'Chang, Yan'
'Hou, Chuan-Tao'
'Diao, Guo-Wang'
'Wu, Rentao'
'Ng, Seik Weng'
_publ_section_title
;
 Effect of N-donor auxiliary ligands on the engineering of crystalline
 architectures of a series of lead(ii) complexes with
 5-amino-2,4,6-triiodoisophthalic acid
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1194
_journal_paper_doi               10.1039/b914623g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C8 H6 I3 N O5'
_chemical_formula_weight         576.84
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3044(9)
_cell_length_b                   15.8623(15)
_cell_length_c                   18.9924(18)
_cell_measurement_temperature    296(2)
_cell_volume                     2803.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22616
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    6.698
_exptl_absorpt_correction_T_max  0.245
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0202P)²+14.1592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                2938
_reflns_number_total             3246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914623g.txt
_cod_data_source_block           cy33_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7211786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.21818(4) 0.82462(2) 0.76697(2) 0.04697(12) Uani 1 1 d .
I2 I 0.54054(4) 0.52077(2) 0.87620(2) 0.05084(12) Uani 1 1 d .
I3 I 0.68537(4) 0.86811(2) 0.98562(2) 0.04569(11) Uani 1 1 d .
C8 C 0.4961(5) 0.6505(3) 0.8803(2) 0.0259(9) Uani 1 1 d .
C5 C 0.4560(5) 0.8243(3) 0.8767(2) 0.0242(8) Uani 1 1 d .
C3 C 0.5829(4) 0.7028(3) 0.9214(2) 0.0246(8) Uani 1 1 d .
C7 C 0.3821(4) 0.6830(3) 0.8400(2) 0.0249(8) Uani 1 1 d .
C4 C 0.5620(4) 0.7895(3) 0.9204(2) 0.0238(8) Uani 1 1 d .
C6 C 0.3677(4) 0.7713(3) 0.8369(2) 0.0247(8) Uani 1 1 d .
O1 O 0.6491(4) 0.6365(3) 1.0263(2) 0.0429(9) Uani 1 1 d .
H1 H 0.7093 0.6063 1.0453 0.064 Uiso 1 1 calc R
O3 O 0.3402(4) 0.9557(2) 0.90018(19) 0.0365(8) Uani 1 1 d .
O2 O 0.8231(4) 0.6590(3) 0.9478(2) 0.0521(11) Uani 1 1 d .
O4 O 0.5369(4) 0.9538(2) 0.8328(2) 0.0401(9) Uani 1 1 d .
H4 H 0.5205 1.0044 0.8295 0.060 Uiso 1 1 calc R
N1 N 0.2919(4) 0.6301(3) 0.8012(2) 0.0365(9) Uani 1 1 d .
H1A H 0.3057 0.5764 0.8017 0.044 Uiso 1 1 calc R
H1B H 0.2227 0.6511 0.7769 0.044 Uiso 1 1 calc R
C1 C 0.6990(5) 0.6635(3) 0.9665(3) 0.0310(10) Uani 1 1 d .
C2 C 0.4382(5) 0.9184(3) 0.8717(2) 0.0265(9) Uani 1 1 d .
O1W O 0.5363(4) 0.1151(2) 0.8245(2) 0.0425(9) Uani 1 1 d D
H1WA H 0.5977 0.1194 0.7912 0.051 Uiso 1 1 d RD
H1WB H 0.5755 0.1315 0.8627 0.051 Uiso 1 1 d RD
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'
I I -0.4742 1.8119 '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
C3 C8 C7 121.5(4)
C3 C8 I2 119.3(3)
C7 C8 I2 119.2(3)
C6 C5 C4 119.7(4)
C6 C5 C2 119.8(4)
C4 C5 C2 120.5(4)
C4 C3 C8 120.0(4)
C4 C3 C1 121.1(4)
C8 C3 C1 119.0(4)
N1 C7 C8 121.3(4)
N1 C7 C6 121.2(4)
C8 C7 C6 117.4(4)
C3 C4 C5 119.9(4)
C3 C4 I3 120.2(3)
C5 C4 I3 119.9(3)
C5 C6 C7 121.3(4)
C5 C6 I1 119.3(3)
C7 C6 I1 119.3(3)
C1 O1 H1 109.5
C2 O4 H4 109.5
C7 N1 H1A 120.0
C7 N1 H1B 120.0
H1A N1 H1B 120.0
O2 C1 O1 125.3(5)
O2 C1 C3 122.7(5)
O1 C1 C3 112.1(4)
O3 C2 O4 124.8(4)
O3 C2 C5 122.5(4)
O4 C2 C5 112.7(4)
H1WA O1W H1WB 108.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 C6 2.101(4)
I2 C8 2.100(4)
I3 C4 2.100(4)
C8 C3 1.397(6)
C8 C7 1.406(6)
C5 C6 1.398(6)
C5 C4 1.402(6)
C5 C2 1.504(6)
C3 C4 1.389(6)
C3 C1 1.513(6)
C7 N1 1.397(6)
C7 C6 1.408(6)
O1 C1 1.300(6)
O1 H1 0.8200
O3 C2 1.214(5)
O2 C1 1.210(6)
O4 C2 1.305(5)
O4 H4 0.8200
N1 H1A 0.8600
N1 H1B 0.8600
O1W H1WA 0.8545
O1W H1WB 0.8534
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139074911
