#------------------------------------------------------------------------------
#$Date: 2021-06-10 10:28:28 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563278.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_1563278
loop_
_publ_author_name
'Zhang, Kou-Lin'
'Chang, Yan'
'Zhang, Jing-Bo'
'Yuan, Li-Min'
'Deng, Ye'
'Diao, Guo-Wang'
'Ng, Seik Weng'
_publ_section_title
;
 Synthesis, crystal structures and characterization of four coordination
 polymers based on 5-amino-2,4,6-triiodoisophthalic acid
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1263
_journal_page_last               1272
_journal_paper_doi               10.1016/j.jssc.2011.03.050
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'C20 H12 Cd I3 N3 O5, 4(H2 O)'
_chemical_formula_sum            'C20 H20 Cd I3 N3 O9'
_chemical_formula_weight         939.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9247(6)
_cell_length_b                   14.8943(10)
_cell_length_c                   20.3308(14)
_cell_measurement_reflns_used    6499
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.513
_cell_measurement_theta_min      2.446
_cell_volume                     2670.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22909
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.338
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6115
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0438
_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)+(0.0279P)²+1.6474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4773
_reflns_number_total             6115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1263.cif
_cod_data_source_block           cd2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'MONOCLINIC' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1563278
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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.51845(3) 0.40673(2) 0.267424(18) 0.05049(10) Uani 1 1 d . . .
I2 I -0.10780(3) 0.48615(2) 0.124398(15) 0.04318(9) Uani 1 1 d . . .
I3 I 0.21270(3) 0.755814(19) 0.321061(15) 0.04035(8) Uani 1 1 d . . .
Cd1 Cd 0.75482(3) 0.71652(2) 0.384917(15) 0.03391(8) Uani 1 1 d . . .
O1 O 0.5671(3) 0.6535(2) 0.31102(14) 0.0391(7) Uani 1 1 d . . .
O2 O 0.4779(4) 0.5798(2) 0.39195(15) 0.0518(9) Uani 1 1 d . . .
O3 O 0.1752(3) 0.30911(19) 0.19944(15) 0.0404(7) Uani 1 1 d . . .
O4 O 0.2525(4) 0.3795(2) 0.11541(15) 0.0457(8) Uani 1 1 d . . .
O1W O 0.5869(4) 0.7274(2) 0.46195(16) 0.0527(8) Uani 1 1 d . . .
H11 H 0.5311 0.6819 0.4526 0.079 Uiso 1 1 d R . .
H12 H 0.5337 0.7733 0.4677 0.079 Uiso 1 1 d R . .
O2W O 0.4058(5) 0.8904(3) 0.46140(19) 0.0775(12) Uani 1 1 d U . .
H21 H 0.3682 0.8543 0.4309 0.116 Uiso 1 1 d R . .
H22 H 0.4454 0.9355 0.4443 0.116 Uiso 1 1 d R . .
O3W O 0.6838(10) 0.7339(6) 0.5954(4) 0.209(4) Uani 1 1 d U . .
H31 H 0.7229 0.7706 0.5704 0.314 Uiso 1 1 d R . .
H32 H 0.6395 0.7644 0.6227 0.314 Uiso 1 1 d R . .
O4W O 0.5763(5) 0.0291(3) 0.41293(19) 0.0776(12) Uani 1 1 d DU . .
H41 H 0.6429 -0.0072 0.4031 0.116 Uiso 1 1 d RD . .
H42 H 0.6080 0.0475 0.4525 0.116 Uiso 1 1 d RD . .
O5W O 0.4212(6) 0.1569(3) 0.3248(2) 0.1037(16) Uani 1 1 d DU . .
H51 H 0.4492 0.1674 0.2874 0.124 Uiso 1 1 d RD . .
H52 H 0.4689 0.1116 0.3428 0.124 Uiso 1 1 d RD . .
N1 N -0.0452(4) 0.6651(2) 0.21357(18) 0.0396(9) Uani 1 1 d . . .
H1A H -0.0443 0.7163 0.2332 0.048 Uiso 1 1 calc R . .
H1B H -0.1233 0.6490 0.1859 0.048 Uiso 1 1 calc R . .
N2 N 0.9072(4) 0.5913(2) 0.38023(17) 0.0365(8) Uani 1 1 d . . .
N3 N 0.9627(4) 0.7277(3) 0.46969(17) 0.0416(9) Uani 1 1 d . . .
C1 C 0.4715(4) 0.6044(3) 0.3340(2) 0.0324(9) Uani 1 1 d . . .
C2 C 0.3346(4) 0.5757(3) 0.28413(19) 0.0289(8) Uani 1 1 d . . .
C3 C 0.3311(4) 0.4931(2) 0.25204(19) 0.0291(8) Uani 1 1 d . . .
C4 C 0.2048(4) 0.4676(3) 0.20598(18) 0.0284(8) Uani 1 1 d . . .
C5 C 0.0807(4) 0.5260(3) 0.19324(18) 0.0290(8) Uani 1 1 d . . .
C6 C 0.0779(4) 0.6091(3) 0.22639(19) 0.0289(8) Uani 1 1 d . . .
C7 C 0.2089(4) 0.6318(3) 0.27111(19) 0.0292(8) Uani 1 1 d . . .
C8 C 0.2079(4) 0.3790(3) 0.1708(2) 0.0327(9) Uani 1 1 d . . .
C9 C 0.8805(5) 0.5258(3) 0.3360(2) 0.0450(11) Uani 1 1 d . . .
H9 H 0.7956 0.5301 0.3034 0.054 Uiso 1 1 calc R . .
C10 C 0.9739(6) 0.4501(3) 0.3362(3) 0.0535(13) Uani 1 1 d . . .
H10 H 0.9527 0.4060 0.3037 0.064 Uiso 1 1 calc R . .
C11 C 1.0966(6) 0.4425(4) 0.3848(3) 0.0604(14) Uani 1 1 d . . .
H11A H 1.1589 0.3923 0.3863 0.072 Uiso 1 1 calc R . .
C12 C 1.1291(5) 0.5106(3) 0.4327(2) 0.0471(12) Uani 1 1 d . . .
C13 C 1.0301(5) 0.5853(3) 0.4282(2) 0.0366(10) Uani 1 1 d . . .
C14 C 1.2566(6) 0.5082(4) 0.4847(3) 0.0595(15) Uani 1 1 d . . .
H14 H 1.3210 0.4588 0.4883 0.071 Uiso 1 1 calc R . .
C15 C 1.2849(6) 0.5756(4) 0.5281(3) 0.0613(15) Uani 1 1 d . . .
H15 H 1.3682 0.5719 0.5617 0.074 Uiso 1 1 calc R . .
C16 C 1.1898(5) 0.6531(4) 0.5242(2) 0.0481(12) Uani 1 1 d . . .
C17 C 1.0603(5) 0.6569(3) 0.4752(2) 0.0363(10) Uani 1 1 d . . .
C18 C 1.2167(6) 0.7278(4) 0.5674(2) 0.0594(15) Uani 1 1 d . . .
H18 H 1.3005 0.7283 0.6008 0.071 Uiso 1 1 calc R . .
C19 C 1.1207(6) 0.7986(4) 0.5602(3) 0.0646(15) Uani 1 1 d . . .
H19 H 1.1390 0.8482 0.5881 0.077 Uiso 1 1 calc R . .
C20 C 0.9940(6) 0.7966(4) 0.5107(2) 0.0534(13) Uani 1 1 d . . .
H20 H 0.9288 0.8457 0.5063 0.064 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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cd1 N2 91.06(11) . .
O1 Cd1 O1W 89.33(11) . .
N2 Cd1 O1W 121.65(12) . .
O1 Cd1 N3 159.69(12) . .
N2 Cd1 N3 71.52(13) . .
O1W Cd1 N3 91.08(12) . .
O1 Cd1 O3 90.63(10) . 2_655
N2 Cd1 O3 102.59(11) . 2_655
O1W Cd1 O3 135.75(11) . 2_655
N3 Cd1 O3 103.06(12) . 2_655
O1 Cd1 O4 113.19(11) . 2_655
N2 Cd1 O4 145.03(12) . 2_655
O1W Cd1 O4 84.98(11) . 2_655
N3 Cd1 O4 87.06(12) . 2_655
O3 Cd1 O4 54.79(10) 2_655 2_655
O1 Cd1 C8 102.53(11) . 2_655
N2 Cd1 C8 126.14(12) . 2_655
O1W Cd1 C8 110.52(13) . 2_655
N3 Cd1 C8 96.33(12) . 2_655
O3 Cd1 C8 27.37(11) 2_655 2_655
O4 Cd1 C8 27.44(11) 2_655 2_655
C1 O1 Cd1 117.6(2) . .
C8 O3 Cd1 92.4(3) . 2_645
C8 O4 Cd1 89.1(2) . 2_645
C9 N2 C13 118.8(4) . .
C9 N2 Cd1 125.1(3) . .
C13 N2 Cd1 116.0(3) . .
C20 N3 C17 118.5(4) . .
C20 N3 Cd1 125.9(3) . .
C17 N3 Cd1 115.6(3) . .
O2 C1 O1 126.3(4) . .
O2 C1 C2 118.0(4) . .
O1 C1 C2 115.6(4) . .
C3 C2 C7 118.8(3) . .
C3 C2 C1 121.3(3) . .
C7 C2 C1 119.9(3) . .
C2 C3 C4 120.8(3) . .
C2 C3 I1 120.8(3) . .
C4 C3 I1 118.3(3) . .
C5 C4 C3 119.1(3) . .
C5 C4 C8 121.9(3) . .
C3 C4 C8 119.0(3) . .
C4 C5 C6 121.8(3) . .
C4 C5 I2 118.5(3) . .
C6 C5 I2 119.7(3) . .
N1 C6 C7 122.6(4) . .
N1 C6 C5 120.9(3) . .
C7 C6 C5 116.4(3) . .
C2 C7 C6 123.0(4) . .
C2 C7 I3 118.8(3) . .
C6 C7 I3 118.2(3) . .
O3 C8 O4 123.7(4) . .
O3 C8 C4 119.2(4) . .
O4 C8 C4 117.0(4) . .
O3 C8 Cd1 60.2(2) . 2_645
O4 C8 Cd1 63.5(2) . 2_645
C4 C8 Cd1 173.6(3) . 2_645
N2 C9 C10 123.1(5) . .
C11 C10 C9 118.7(5) . .
C10 C11 C12 120.0(5) . .
C11 C12 C13 117.6(5) . .
C11 C12 C14 123.4(5) . .
C13 C12 C14 119.0(5) . .
N2 C13 C12 121.8(4) . .
N2 C13 C17 118.8(4) . .
C12 C13 C17 119.4(4) . .
C15 C14 C12 121.3(5) . .
C14 C15 C16 121.3(5) . .
C17 C16 C18 116.7(5) . .
C17 C16 C15 119.3(5) . .
C18 C16 C15 123.9(5) . .
N3 C17 C16 122.5(4) . .
N3 C17 C13 118.0(4) . .
C16 C17 C13 119.6(4) . .
C19 C18 C16 120.1(4) . .
C18 C19 C20 119.5(5) . .
N3 C20 C19 122.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C3 2.095(4) .
I2 C5 2.103(4) .
I3 C7 2.106(4) .
Cd1 O1 2.274(3) .
Cd1 N2 2.318(3) .
Cd1 O1W 2.333(3) .
Cd1 N3 2.337(3) .
Cd1 O3 2.358(3) 2_655
Cd1 O4 2.429(3) 2_655
Cd1 C8 2.714(4) 2_655
O1 C1 1.267(5) .
O2 C1 1.226(5) .
O3 C8 1.249(5) .
O3 Cd1 2.358(3) 2_645
O4 C8 1.251(5) .
O4 Cd1 2.429(3) 2_645
N1 C6 1.373(5) .
N2 C9 1.324(5) .
N2 C13 1.355(5) .
N3 C20 1.325(6) .
N3 C17 1.361(5) .
C1 C2 1.525(5) .
C2 C3 1.390(5) .
C2 C7 1.392(5) .
C3 C4 1.403(5) .
C4 C5 1.401(5) .
C4 C8 1.503(5) .
C5 C6 1.411(5) .
C6 C7 1.407(5) .
C8 Cd1 2.714(4) 2_645
C9 C10 1.401(7) .
C10 C11 1.363(7) .
C11 C12 1.405(7) .
C12 C13 1.415(6) .
C12 C14 1.430(7) .
C13 C17 1.430(6) .
C14 C15 1.335(8) .
C15 C16 1.428(7) .
C16 C17 1.406(6) .
C16 C18 1.416(7) .
C18 C19 1.351(8) .
C19 C20 1.394(7) .
