#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:48:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179937 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023258.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_7023258
loop_
_publ_author_name
'Deng, Ye'
'Hou, Chuan-Tao'
'Walton, Richard I.'
'Tang, Jiaqian'
'Zhu, Peizhi'
'Zhang, Kou-Lin'
'Ng, Seik Weng'
_publ_section_title
;
 Preparation, structural diversity and characterization of a family of
 Cd(II)-organic frameworks.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12468
_journal_page_last               12480
_journal_paper_doi               10.1039/c3dt51118a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C20 H18 Cd I N6 O6'
_chemical_formula_weight         677.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.448(2)
_cell_angle_beta                 86.073(2)
_cell_angle_gamma                73.862(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3338(16)
_cell_length_b                   10.7432(16)
_cell_length_c                   14.173(2)
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.3857
_cell_measurement_theta_min      2.4936
_cell_volume                     1432.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'Diamond (CRYSTAL IMPACT, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10485
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.472
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0624
_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)+(0.1537P)²+2.2845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2308
_reflns_number_gt                3410
_reflns_number_total             4990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51118a.txt
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
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      P-1
_cod_database_code               7023258
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.8631(9) -0.2306(10) 0.9963(7) 0.047(2) Uani 1 1 d .
C2 C 1.3551(9) -0.2354(9) 1.0043(7) 0.044(2) Uani 1 1 d .
C3 C 0.9791(8) -0.2041(9) 1.0390(7) 0.042(2) Uani 1 1 d .
C4 C 1.1089(8) -0.2324(9) 1.0032(7) 0.042(2) Uani 1 1 d .
H4 H 1.1260 -0.2705 0.9517 0.050 Uiso 1 1 calc R
C5 C 1.2123(8) -0.2056(8) 1.0416(6) 0.0371(18) Uani 1 1 d .
C6 C 1.1859(9) -0.1459(9) 1.1209(7) 0.045(2) Uani 1 1 d .
H6 H 1.2535 -0.1246 1.1478 0.054 Uiso 1 1 calc R
C7 C 1.0573(9) -0.1219(10) 1.1552(7) 0.046(2) Uani 1 1 d .
C8 C 0.9534(8) -0.1452(9) 1.1130(7) 0.044(2) Uani 1 1 d .
H8 H 0.8659 -0.1207 1.1350 0.052 Uiso 1 1 calc R
H19 H 0.1518 0.3662 0.2280 0.052 Uiso 1 1 d R
C9 C 0.4713(9) 0.0493(10) 0.8393(7) 0.046(2) Uani 1 1 d .
H9 H 0.4155 0.0518 0.8935 0.055 Uiso 1 1 calc R
C10 C 0.6175(11) -0.0117(14) 0.7404(8) 0.068(3) Uani 1 1 d .
H10 H 0.6852 -0.0663 0.7130 0.081 Uiso 1 1 calc R
C11 C 0.3981(12) 0.2964(11) 0.7424(8) 0.064(3) Uani 1 1 d .
H11A H 0.4594 0.3487 0.7462 0.077 Uiso 1 1 calc R
H11B H 0.3321 0.3030 0.7940 0.077 Uiso 1 1 calc R
C12 C 0.3265(11) 0.3585(11) 0.6422(8) 0.059(3) Uani 1 1 d .
C13 C 0.2383(12) 0.3003(13) 0.6152(9) 0.071(3) Uani 1 1 d .
H13 H 0.2217 0.2219 0.6596 0.086 Uiso 1 1 calc R
C14 C 0.1737(11) 0.3564(13) 0.5228(9) 0.070(3) Uani 1 1 d .
H14 H 0.1136 0.3157 0.5065 0.084 Uiso 1 1 calc R
C15 C 0.3461(14) 0.4746(13) 0.5765(8) 0.074(3) Uani 1 1 d .
H15 H 0.4009 0.5194 0.5944 0.089 Uiso 1 1 calc R
C16 C 0.1966(11) 0.4695(11) 0.4560(7) 0.058(3) Uani 1 1 d .
C17 C 0.2849(14) 0.5271(13) 0.4823(9) 0.077(4) Uani 1 1 d .
H17 H 0.3045 0.6029 0.4364 0.093 Uiso 1 1 calc R
C18 C 0.1344(13) 0.5230(14) 0.3504(8) 0.077(3) Uani 1 1 d .
H18B H 0.0569 0.4886 0.3507 0.092 Uiso 1 1 calc R
H18A H 0.1035 0.6218 0.3301 0.092 Uiso 1 1 calc R
C19 C 0.2224(10) 0.4062(14) 0.2254(9) 0.071(3) Uani 1 1 d .
C20 C 0.4018(11) 0.4657(11) 0.1900(8) 0.058(3) Uani 1 1 d .
Cd1 Cd 0.62284(6) -0.27544(7) 0.94832(5) 0.0446(3) Uani 1 1 d .
I1 I 1.01338(7) -0.03138(9) 1.27000(6) 0.0723(3) Uani 1 1 d .
N1 N 0.5606(8) -0.0616(9) 0.8290(6) 0.057(2) Uani 1 1 d .
N2 N 0.4740(8) 0.1536(8) 0.7619(6) 0.0520(19) Uani 1 1 d .
N3 N 0.5692(10) 0.1192(11) 0.6970(7) 0.072(3) Uani 1 1 d .
N4 N 0.2295(8) 0.4820(9) 0.2798(6) 0.054(2) Uani 1 1 d .
N5 N 0.3415(10) 0.5231(9) 0.2584(7) 0.063(2) Uani 1 1 d .
N6 N 0.3285(8) 0.3917(9) 0.1669(6) 0.054(2) Uani 1 1 d .
O1 O 0.7503(6) -0.2040(7) 1.0345(5) 0.0536(17) Uani 1 1 d .
O2 O 0.8822(6) -0.2784(8) 0.9240(6) 0.065(2) Uani 1 1 d .
O3 O 1.4391(6) -0.1929(7) 1.0365(5) 0.0526(16) Uani 1 1 d .
O4 O 1.3844(6) -0.3043(7) 0.9448(5) 0.0522(16) Uani 1 1 d .
O1W O 0.9240(9) 0.4299(14) 0.1655(10) 0.147(6) Uani 1 1 d .
H1WB H 0.9496 0.4973 0.1273 0.220 Uiso 1 1 d R
H1WA H 0.9875 0.3571 0.1727 0.220 Uiso 1 1 d R
O2W O 0.6778(6) -0.4798(7) 1.0758(5) 0.0567(17) Uani 1 1 d .
H2WB H 0.7495 -0.4853 1.1051 0.085 Uiso 1 1 d R
H2WA H 0.6990 -0.5155 1.0292 0.085 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'
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 C1 O2 122.2(8) . .
O1 C1 C3 117.9(8) . .
O2 C1 C3 119.9(8) . .
O3 C2 O4 123.4(8) . .
O3 C2 C5 118.1(8) . .
O4 C2 C5 118.5(8) . .
C8 C3 C4 119.1(8) . .
C8 C3 C1 118.3(8) . .
C4 C3 C1 122.5(8) . .
C5 C4 C3 121.8(8) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 119.2(7) . .
C4 C5 C2 123.1(8) . .
C6 C5 C2 117.7(7) . .
C7 C6 C5 117.2(8) . .
C7 C6 H6 121.4 . .
C5 C6 H6 121.4 . .
C6 C7 C8 122.6(9) . .
C6 C7 I1 118.4(7) . .
C8 C7 I1 118.8(6) . .
C3 C8 C7 120.0(8) . .
C3 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
N2 C9 N1 109.4(9) . .
N2 C9 H9 125.3 . .
N1 C9 H9 125.3 . .
N3 C10 N1 114.5(10) . .
N3 C10 H10 122.7 . .
N1 C10 H10 122.7 . .
N2 C11 C12 113.3(9) . .
N2 C11 H11A 108.9 . .
C12 C11 H11A 108.9 . .
N2 C11 H11B 108.9 . .
C12 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C15 C12 C13 117.9(11) . .
C15 C12 C11 121.0(11) . .
C13 C12 C11 121.1(11) . .
C12 C13 C14 121.2(12) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C16 C14 C13 120.9(11) . .
C16 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C12 C15 C17 120.4(12) . .
C12 C15 H15 119.8 . .
C17 C15 H15 119.8 . .
C14 C16 C17 118.1(10) . .
C14 C16 C18 120.4(11) . .
C17 C16 C18 121.3(11) . .
C16 C17 C15 121.3(12) . .
C16 C17 H17 119.3 . .
C15 C17 H17 119.3 . .
N4 C18 C16 111.7(9) . .
N4 C18 H18B 109.3 . .
C16 C18 H18B 109.3 . .
N4 C18 H18A 109.3 . .
C16 C18 H18A 109.3 . .
H18B C18 H18A 107.9 . .
N4 C19 N6 111.6(10) . .
N4 C19 H19 124.0 . .
N6 C19 H19 124.4 . .
N5 C20 N6 111.7(10) . .
O1 Cd1 N6 133.7(3) . 2_656
O1 Cd1 O2W 85.8(2) . .
N6 Cd1 O2W 90.1(3) 2_656 .
O1 Cd1 N1 91.9(3) . .
N6 Cd1 N1 94.2(3) 2_656 .
O2W Cd1 N1 175.6(3) . .
O1 Cd1 O3 87.5(2) . 1_455
N6 Cd1 O3 138.7(2) 2_656 1_455
O2W Cd1 O3 90.2(2) . 1_455
N1 Cd1 O3 86.0(3) . 1_455
O1 Cd1 O4 140.5(2) . 1_455
N6 Cd1 O4 85.2(2) 2_656 1_455
O2W Cd1 O4 88.1(2) . 1_455
N1 Cd1 O4 91.4(3) . 1_455
O3 Cd1 O4 53.5(2) 1_455 1_455
C9 N1 C10 102.6(9) . .
C9 N1 Cd1 126.6(7) . .
C10 N1 Cd1 130.0(8) . .
C9 N2 N3 111.7(8) . .
C9 N2 C11 128.8(9) . .
N3 N2 C11 119.3(9) . .
C10 N3 N2 101.7(9) . .
C19 N4 N5 109.2(8) . .
C19 N4 C18 128.4(10) . .
N5 N4 C18 122.4(9) . .
N4 N5 C20 104.8(8) . .
C19 N6 C20 102.8(9) . .
C19 N6 Cd1 129.6(8) . 2_656
C20 N6 Cd1 127.6(7) . 2_656
C1 O1 Cd1 102.3(6) . .
C2 O3 Cd1 97.4(5) . 1_655
C2 O4 Cd1 85.7(5) . 1_655
H1WB O1W H1WA 109.1 . .
Cd1 O2W H2WB 108.5 . .
Cd1 O2W H2WA 84.7 . .
H2WB O2W H2WA 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.249(11) .
C1 O2 1.266(12) .
C1 C3 1.511(11) .
C2 O3 1.256(11) .
C2 O4 1.260(11) .
C2 C5 1.516(11) .
C3 C8 1.364(12) .
C3 C4 1.389(12) .
C4 C5 1.367(12) .
C4 H4 0.9300 .
C5 C6 1.438(13) .
C6 C7 1.367(12) .
C6 H6 0.9300 .
C7 C8 1.381(12) .
C7 I1 2.111(9) .
C8 H8 0.9300 .
C9 N2 1.301(12) .
C9 N1 1.332(12) .
C9 H9 0.9300 .
C10 N3 1.306(15) .
C10 N1 1.363(13) .
C10 H10 0.9300 .
C11 N2 1.462(14) .
C11 C12 1.508(14) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C15 1.357(16) .
C12 C13 1.374(16) .
C13 C14 1.385(16) .
C13 H13 0.9300 .
C14 C16 1.351(16) .
C14 H14 0.9300 .
C15 C17 1.393(16) .
C15 H15 0.9300 .
C16 C17 1.364(17) .
C16 C18 1.537(14) .
C17 H17 0.9300 .
C18 N4 1.438(14) .
C18 H18B 0.9700 .
C18 H18A 0.9700 .
C19 N4 1.305(15) .
C19 N6 1.332(13) .
C19 H19 0.9384 .
C20 N5 1.339(13) .
C20 N6 1.360(13) .
Cd1 O1 2.279(6) .
Cd1 N6 2.306(8) 2_656
Cd1 O2W 2.309(7) .
Cd1 N1 2.326(9) .
Cd1 O3 2.323(6) 1_455
Cd1 O4 2.574(6) 1_455
N2 N3 1.357(12) .
N4 N5 1.333(12) .
N6 Cd1 2.306(8) 2_656
O3 Cd1 2.323(6) 1_655
O4 Cd1 2.573(6) 1_655
O1W H1WB 0.8516 .
O1W H1WA 0.8524 .
O2W H2WB 0.8524 .
O2W H2WA 0.8521 .
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
O1 C1 C3 C8 -3.8(13) . .
O2 C1 C3 C8 176.2(9) . .
O1 C1 C3 C4 178.8(9) . .
O2 C1 C3 C4 -1.2(14) . .
C8 C3 C4 C5 1.5(14) . .
C1 C3 C4 C5 178.9(8) . .
C3 C4 C5 C6 -0.3(13) . .
C3 C4 C5 C2 180.0(8) . .
O3 C2 C5 C4 172.0(8) . .
O4 C2 C5 C4 -9.9(13) . .
O3 C2 C5 C6 -7.7(12) . .
O4 C2 C5 C6 170.4(8) . .
C4 C5 C6 C7 1.4(12) . .
C2 C5 C6 C7 -178.8(8) . .
C5 C6 C7 C8 -3.8(14) . .
C5 C6 C7 I1 -179.0(6) . .
C4 C3 C8 C7 -3.8(13) . .
C1 C3 C8 C7 178.7(8) . .
C6 C7 C8 C3 5.1(14) . .
I1 C7 C8 C3 -179.7(7) . .
N2 C11 C12 C15 -125.4(12) . .
N2 C11 C12 C13 55.4(14) . .
C15 C12 C13 C14 1.5(18) . .
C11 C12 C13 C14 -179.3(11) . .
C12 C13 C14 C16 0.7(19) . .
C13 C12 C15 C17 -4.1(18) . .
C11 C12 C15 C17 176.7(12) . .
C13 C14 C16 C17 -0.2(17) . .
C13 C14 C16 C18 174.3(11) . .
C14 C16 C17 C15 -2.4(18) . .
C18 C16 C17 C15 -176.9(11) . .
C12 C15 C17 C16 5(2) . .
C14 C16 C18 N4 -99.3(13) . .
C17 C16 C18 N4 75.1(14) . .
N2 C9 N1 C10 1.5(11) . .
N2 C9 N1 Cd1 172.6(6) . .
N3 C10 N1 C9 -0.3(13) . .
N3 C10 N1 Cd1 -170.9(8) . .
O1 Cd1 N1 C9 -75.5(8) . .
N6 Cd1 N1 C9 150.4(8) 2_656 .
O3 Cd1 N1 C9 11.9(8) 1_455 .
O4 Cd1 N1 C9 65.1(8) 1_455 .
O1 Cd1 N1 C10 93.0(9) . .
N6 Cd1 N1 C10 -41.0(9) 2_656 .
O3 Cd1 N1 C10 -179.6(9) 1_455 .
O4 Cd1 N1 C10 -126.3(9) 1_455 .
N1 C9 N2 N3 -2.3(11) . .
N1 C9 N2 C11 -177.2(9) . .
C12 C11 N2 C9 -129.1(11) . .
C12 C11 N2 N3 56.2(13) . .
N1 C10 N3 N2 -1.0(13) . .
C9 N2 N3 C10 2.0(12) . .
C11 N2 N3 C10 177.5(9) . .
N6 C19 N4 N5 0.8(13) . .
N6 C19 N4 C18 178.9(10) . .
C16 C18 N4 C19 118.3(13) . .
C16 C18 N4 N5 -63.8(14) . .
C19 N4 N5 C20 -1.1(12) . .
C18 N4 N5 C20 -179.3(9) . .
N6 C20 N5 N4 1.1(12) . .
N4 C19 N6 C20 -0.1(13) . .
N4 C19 N6 Cd1 -178.8(7) . 2_656
N5 C20 N6 C19 -0.6(12) . .
N5 C20 N6 Cd1 178.1(7) . 2_656
O2 C1 O1 Cd1 3.4(11) . .
C3 C1 O1 Cd1 -176.6(7) . .
N6 Cd1 O1 C1 7.1(8) 2_656 .
O2W Cd1 O1 C1 93.1(6) . .
N1 Cd1 O1 C1 -90.6(6) . .
O3 Cd1 O1 C1 -176.5(6) 1_455 .
O4 Cd1 O1 C1 175.0(5) 1_455 .
O4 C2 O3 Cd1 2.0(10) . 1_655
C5 C2 O3 Cd1 -180.0(6) . 1_655
O3 C2 O4 Cd1 -1.8(9) . 1_655
C5 C2 O4 Cd1 -179.8(7) . 1_655
