#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:48:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179937 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023256.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_7023256
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            'C14 H15 Cd I N6 O6'
_chemical_formula_weight         602.62
_chemical_name_systematic
; 
 ? 
;
_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                 120.0380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.071(2)
_cell_length_b                   10.4609(11)
_cell_length_c                   20.255(2)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.25
_cell_volume                     3865.0(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16513
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+3.7196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                3509
_reflns_number_total             4488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51118a.txt
_cod_data_source_block           hct11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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      C2/c
_cod_database_code               7023256
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
C1 C 1.12005(17) 0.1885(3) 0.37275(17) 0.0298(7) Uani 1 1 d .
C2 C 1.12082(16) 0.6750(3) 0.36952(17) 0.0269(6) Uani 1 1 d .
C3 C 1.10934(15) 0.5468(2) 0.33008(16) 0.0243(6) Uani 1 1 d .
C4 C 1.08641(16) 0.5447(3) 0.25281(16) 0.0275(6) Uani 1 1 d .
H4 H 1.0781 0.6209 0.2260 0.033 Uiso 1 1 calc R
C5 C 1.07596(16) 0.4287(3) 0.21563(15) 0.0275(6) Uani 1 1 d .
C6 C 1.08740(16) 0.3137(3) 0.25433(16) 0.0289(7) Uani 1 1 d .
H6 H 1.0804 0.2366 0.2288 0.035 Uiso 1 1 calc R
C7 C 1.10954(15) 0.3147(3) 0.33193(16) 0.0253(6) Uani 1 1 d .
C8 C 1.12089(16) 0.4317(3) 0.36958(16) 0.0271(6) Uani 1 1 d .
H8 H 1.1363 0.4330 0.4214 0.032 Uiso 1 1 calc R
C9 C 0.9827(2) -0.1765(4) 0.4175(2) 0.0533(10) Uani 1 1 d .
H9 H 1.0096 -0.2215 0.4628 0.064 Uiso 1 1 calc R
C10 C 0.95714(18) -0.0534(3) 0.32715(18) 0.0352(7) Uani 1 1 d .
H10 H 0.9599 0.0043 0.2937 0.042 Uiso 1 1 calc R
C11 C 0.82172(18) -0.0875(4) 0.25146(18) 0.0455(9) Uani 1 1 d .
H11A H 0.8107 -0.1563 0.2152 0.055 Uiso 1 1 calc R
H11B H 0.8206 -0.0079 0.2263 0.055 Uiso 1 1 calc R
C12 C 0.76452(19) -0.0834(4) 0.27332(19) 0.0475(9) Uani 1 1 d .
H12A H 0.7185 -0.0573 0.2295 0.057 Uiso 1 1 calc R
H12B H 0.7579 -0.1687 0.2878 0.057 Uiso 1 1 calc R
C13 C 0.79607(17) -0.0254(3) 0.40526(17) 0.0351(7) Uani 1 1 d .
H13 H 0.7916 -0.1070 0.4207 0.042 Uiso 1 1 calc R
C14 C 0.8148(2) 0.1711(3) 0.4026(2) 0.0488(9) Uani 1 1 d .
H14 H 0.8264 0.2557 0.4179 0.059 Uiso 1 1 calc R
Cd1 Cd 1.136291(12) -0.072041(19) 0.421137(11) 0.02540(7) Uani 1 1 d .
I1 I 1.041926(14) 0.42743(2) 0.098829(12) 0.04634(8) Uani 1 1 d .
N1 N 1.01415(15) -0.0935(2) 0.39153(15) 0.0354(6) Uani 1 1 d .
N2 N 0.91127(17) -0.1893(3) 0.37408(18) 0.0502(8) Uani 1 1 d .
N3 N 0.89559(14) -0.1065(3) 0.31661(15) 0.0338(6) Uani 1 1 d .
N4 N 0.78250(14) 0.0043(3) 0.33651(14) 0.0360(6) Uani 1 1 d .
N5 N 0.7944(2) 0.1317(3) 0.33273(17) 0.0546(9) Uani 1 1 d .
N6 N 0.81711(15) 0.0772(2) 0.44976(15) 0.0321(6) Uani 1 1 d .
O1 O 1.10419(13) 0.08832(18) 0.33342(13) 0.0373(5) Uani 1 1 d .
O2 O 1.14405(15) 0.1872(2) 0.44313(13) 0.0481(6) Uani 1 1 d .
O3 O 1.14159(13) 0.6788(2) 0.43957(12) 0.0406(6) Uani 1 1 d .
O4 O 1.10830(13) 0.7731(2) 0.32976(12) 0.0380(5) Uani 1 1 d .
O1W O 1.25268(12) -0.0581(2) 0.43705(12) 0.0382(5) Uani 1 1 d .
H1WA H 1.2814 -0.0970 0.4777 0.057 Uiso 1 1 d R
H1WB H 1.2691 0.0152 0.4359 0.057 Uiso 1 1 d R
H2WA H 0.8483 0.6818 0.4169 0.057 Uiso 1 1 d R
H2WB H 0.8282 0.7084 0.4689 0.057 Uiso 1 1 d R
O2W O 0.81730(17) 0.6642(3) 0.42996(16) 0.0634(8) Uani 1 1 d .
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
O2 C1 O1 122.8(3) . .
O2 C1 C7 119.8(3) . .
O1 C1 C7 117.5(3) . .
O4 C2 O3 122.9(3) . .
O4 C2 C3 117.4(3) . .
O3 C2 C3 119.7(3) . .
C4 C3 C8 119.6(2) . .
C4 C3 C2 118.8(2) . .
C8 C3 C2 121.6(3) . .
C5 C4 C3 119.8(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 121.1(3) . .
C4 C5 I1 119.3(2) . .
C6 C5 I1 119.6(2) . .
C5 C6 C7 119.6(2) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C8 119.3(2) . .
C6 C7 C1 118.9(2) . .
C8 C7 C1 121.8(3) . .
C3 C8 C7 120.6(3) . .
C3 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
N2 C9 N1 115.2(3) . .
N2 C9 H9 122.4 . .
N1 C9 H9 122.4 . .
N1 C10 N3 111.0(3) . .
N1 C10 H10 124.5 . .
N3 C10 H10 124.5 . .
N3 C11 C12 113.1(3) . .
N3 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
N3 C11 H11B 109.0 . .
C12 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N4 C12 C11 112.8(3) . .
N4 C12 H12A 109.0 . .
C11 C12 H12A 109.0 . .
N4 C12 H12B 109.0 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
N4 C13 N6 110.6(3) . .
N4 C13 H13 124.7 . .
N6 C13 H13 124.7 . .
N5 C14 N6 114.0(3) . .
N5 C14 H14 123.0 . .
N6 C14 H14 123.0 . .
O1 Cd1 N6 134.14(8) . 5_756
O1 Cd1 O4 91.97(8) . 1_545
N6 Cd1 O4 133.84(8) 5_756 1_545
O1 Cd1 O1W 86.71(8) . .
N6 Cd1 O1W 91.36(9) 5_756 .
O4 Cd1 O1W 89.05(8) 1_545 .
O1 Cd1 N1 90.66(9) . .
N6 Cd1 N1 94.49(9) 5_756 .
O4 Cd1 N1 85.44(9) 1_545 .
O1W Cd1 N1 173.81(8) . .
O1 Cd1 O3 144.43(7) . 1_545
N6 Cd1 O3 81.42(8) 5_756 1_545
O4 Cd1 O3 52.56(7) 1_545 1_545
O1W Cd1 O3 94.36(7) . 1_545
N1 Cd1 O3 84.52(8) . 1_545
C10 N1 C9 102.0(3) . .
C10 N1 Cd1 124.1(2) . .
C9 N1 Cd1 130.8(2) . .
C9 N2 N3 102.4(3) . .
C10 N3 N2 109.4(3) . .
C10 N3 C11 126.9(3) . .
N2 N3 C11 123.6(3) . .
C13 N4 N5 110.0(3) . .
C13 N4 C12 127.2(3) . .
N5 N4 C12 122.5(3) . .
C14 N5 N4 102.4(3) . .
C13 N6 C14 103.0(3) . .
C13 N6 Cd1 124.3(2) . 5_756
C14 N6 Cd1 131.9(2) . 5_756
C1 O1 Cd1 103.76(18) . .
C2 O3 Cd1 84.55(17) . 1_565
C2 O4 Cd1 99.99(17) . 1_565
Cd1 O1W H1WA 107.4 . .
Cd1 O1W H1WB 118.2 . .
H1WA O1W H1WB 111.1 . .
H2WA O2W H2WB 106.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.251(4) .
C1 O1 1.256(3) .
C1 C7 1.514(4) .
C2 O4 1.249(3) .
C2 O3 1.259(3) .
C2 C3 1.517(4) .
C3 C4 1.388(4) .
C3 C8 1.398(4) .
C4 C5 1.386(4) .
C4 H4 0.9300 .
C5 C6 1.390(4) .
C5 I1 2.101(3) .
C6 C7 1.398(4) .
C6 H6 0.9300 .
C7 C8 1.398(4) .
C8 H8 0.9300 .
C9 N2 1.316(5) .
C9 N1 1.348(4) .
C9 H9 0.9300 .
C10 N1 1.323(4) .
C10 N3 1.326(4) .
C10 H10 0.9300 .
C11 N3 1.465(4) .
C11 C12 1.478(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N4 1.462(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N4 1.311(4) .
C13 N6 1.327(4) .
C13 H13 0.9300 .
C14 N5 1.322(4) .
C14 N6 1.354(4) .
C14 H14 0.9300 .
Cd1 O1 2.286(2) .
Cd1 N6 2.288(3) 5_756
Cd1 O4 2.303(2) 1_545
Cd1 O1W 2.313(2) .
Cd1 N1 2.343(3) .
Cd1 O3 2.628(2) 1_545
N2 N3 1.353(4) .
N4 N5 1.366(4) .
N6 Cd1 2.288(3) 5_756
O3 Cd1 2.628(2) 1_565
O4 Cd1 2.303(2) 1_565
O1W H1WA 0.8426 .
O1W H1WB 0.8464 .
O2W H2WA 0.8377 .
O2W H2WB 0.8418 .
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
O4 C2 C3 C4 0.6(4) . .
O3 C2 C3 C4 180.0(3) . .
O4 C2 C3 C8 -179.1(3) . .
O3 C2 C3 C8 0.4(4) . .
C8 C3 C4 C5 -0.7(4) . .
C2 C3 C4 C5 179.6(3) . .
C3 C4 C5 C6 0.6(5) . .
C3 C4 C5 I1 -179.6(2) . .
C4 C5 C6 C7 0.2(5) . .
I1 C5 C6 C7 -179.6(2) . .
C5 C6 C7 C8 -1.0(4) . .
C5 C6 C7 C1 178.6(3) . .
O2 C1 C7 C6 175.7(3) . .
O1 C1 C7 C6 -3.9(4) . .
O2 C1 C7 C8 -4.7(5) . .
O1 C1 C7 C8 175.6(3) . .
C4 C3 C8 C7 0.0(4) . .
C2 C3 C8 C7 179.6(3) . .
C6 C7 C8 C3 0.9(4) . .
C1 C7 C8 C3 -178.7(3) . .
N3 C11 C12 N4 49.8(4) . .
N3 C10 N1 C9 1.6(4) . .
N3 C10 N1 Cd1 163.4(2) . .
N2 C9 N1 C10 -0.3(4) . .
N2 C9 N1 Cd1 -160.3(3) . .
O1 Cd1 N1 C10 20.7(3) . .
N6 Cd1 N1 C10 155.1(3) 5_756 .
O4 Cd1 N1 C10 -71.2(3) 1_545 .
O3 Cd1 N1 C10 -124.0(3) 1_545 .
O1 Cd1 N1 C9 176.9(3) . .
N6 Cd1 N1 C9 -48.7(3) 5_756 .
O4 Cd1 N1 C9 85.0(3) 1_545 .
O3 Cd1 N1 C9 32.2(3) 1_545 .
N1 C9 N2 N3 -1.1(4) . .
N1 C10 N3 N2 -2.4(4) . .
N1 C10 N3 C11 -178.8(3) . .
C9 N2 N3 C10 2.1(4) . .
C9 N2 N3 C11 178.6(3) . .
C12 C11 N3 C10 -142.4(3) . .
C12 C11 N3 N2 41.7(4) . .
N6 C13 N4 N5 0.0(4) . .
N6 C13 N4 C12 174.1(3) . .
C11 C12 N4 C13 -114.2(4) . .
C11 C12 N4 N5 59.2(4) . .
N6 C14 N5 N4 0.7(4) . .
C13 N4 N5 C14 -0.4(4) . .
C12 N4 N5 C14 -174.8(3) . .
N4 C13 N6 C14 0.4(4) . .
N4 C13 N6 Cd1 -170.3(2) . 5_756
N5 C14 N6 C13 -0.7(4) . .
N5 C14 N6 Cd1 169.0(2) . 5_756
O2 C1 O1 Cd1 -3.2(4) . .
C7 C1 O1 Cd1 176.4(2) . .
N6 Cd1 O1 C1 1.9(3) 5_756 .
O4 Cd1 O1 C1 -175.7(2) 1_545 .
O1W Cd1 O1 C1 -86.8(2) . .
N1 Cd1 O1 C1 98.8(2) . .
O3 Cd1 O1 C1 -179.70(18) 1_545 .
O4 C2 O3 Cd1 -0.9(3) . 1_565
C3 C2 O3 Cd1 179.7(2) . 1_565
O3 C2 O4 Cd1 1.0(3) . 1_565
C3 C2 O4 Cd1 -179.6(2) . 1_565
