#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:48:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179937 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023257.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_7023257
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            'C21 H19 Cd I N2 O5'
_chemical_formula_weight         618.68
_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                 102.928(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4247(16)
_cell_length_b                   19.279(2)
_cell_length_c                   16.6099(19)
_cell_measurement_reflns_used    4377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.524
_cell_measurement_theta_min      2.369
_cell_volume                     4502.0(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0370
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19537
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0428
_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)+(0.0444P)²+15.4893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                3727
_reflns_number_total             5168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51118a.txt
_cod_data_source_block           hct24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' 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               7023257
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 0.8875(3) 0.3587(3) -0.1100(3) 0.0502(12) Uani 1 1 d .
C2 C 0.8640(3) 0.4440(3) -0.3976(3) 0.0481(11) Uani 1 1 d .
C3 C 0.8687(3) 0.3837(2) -0.3389(3) 0.0383(9) Uani 1 1 d .
C4 C 0.8622(3) 0.3160(3) -0.3682(3) 0.0491(12) Uani 1 1 d .
H4 H 0.8556 0.3069 -0.4242 0.059 Uiso 1 1 calc R
C5 C 0.8657(4) 0.2623(3) -0.3120(4) 0.0553(13) Uani 1 1 d .
C6 C 0.8750(3) 0.2744(3) -0.2284(3) 0.0527(12) Uani 1 1 d .
H6 H 0.8766 0.2376 -0.1919 0.063 Uiso 1 1 calc R
C7 C 0.8820(3) 0.3429(2) -0.1998(3) 0.0418(10) Uani 1 1 d .
C8 C 0.8791(3) 0.3961(2) -0.2555(3) 0.0393(10) Uani 1 1 d .
H8 H 0.8842 0.4416 -0.2365 0.047 Uiso 1 1 calc R
C9 C 1.1722(4) 0.0344(2) 0.4312(3) 0.0554(13) Uani 1 1 d .
H9 H 1.2140 0.0072 0.4095 0.066 Uiso 1 1 calc R
C10 C 1.0757(4) 0.0273(3) 0.3989(4) 0.0597(14) Uani 1 1 d .
H10 H 1.0539 -0.0035 0.3558 0.072 Uiso 1 1 calc R
C11 C 1.0118(4) 0.0659(3) 0.4307(4) 0.0589(14) Uani 1 1 d .
C12 C 1.0491(4) 0.1105(3) 0.4951(4) 0.0623(14) Uani 1 1 d .
H12 H 1.0087 0.1370 0.5191 0.075 Uiso 1 1 calc R
C13 C 1.1459(4) 0.1156(3) 0.5235(3) 0.0549(12) Uani 1 1 d .
H13 H 1.1692 0.1461 0.5666 0.066 Uiso 1 1 calc R
C14 C 0.9068(4) 0.0613(3) 0.3919(4) 0.077(2) Uani 1 1 d .
H14A H 0.8705 0.0762 0.4314 0.092 Uiso 1 1 calc R
H14B H 0.8899 0.0135 0.3770 0.092 Uiso 1 1 calc R
C15 C 0.8818(3) 0.1075(3) 0.3139(4) 0.0598(14) Uani 1 1 d .
H15A H 0.9258 0.0976 0.2789 0.072 Uiso 1 1 calc R
H15B H 0.8183 0.0961 0.2831 0.072 Uiso 1 1 calc R
C16 C 0.8863(4) 0.1840(3) 0.3346(3) 0.0561(13) Uani 1 1 d .
H16A H 0.8366 0.1941 0.3637 0.067 Uiso 1 1 calc R
H16B H 0.9467 0.1931 0.3725 0.067 Uiso 1 1 calc R
C17 C 0.8760(3) 0.2339(2) 0.2632(3) 0.0443(11) Uani 1 1 d .
C18 C 0.8842(3) 0.3040(3) 0.2805(3) 0.0507(12) Uani 1 1 d .
H18 H 0.8926 0.3195 0.3347 0.061 Uiso 1 1 calc R
C19 C 0.8798(4) 0.3511(3) 0.2172(3) 0.0536(12) Uani 1 1 d .
H19 H 0.8854 0.3981 0.2302 0.064 Uiso 1 1 calc R
C20 C 0.8583(3) 0.2647(2) 0.1212(3) 0.0490(11) Uani 1 1 d .
H20 H 0.8491 0.2505 0.0664 0.059 Uiso 1 1 calc R
C21 C 0.8615(3) 0.2150(2) 0.1812(3) 0.0502(12) Uani 1 1 d .
H21 H 0.8539 0.1685 0.1665 0.060 Uiso 1 1 calc R
Cd1 Cd 0.87631(2) 0.415216(17) 0.041277(19) 0.04237(12) Uani 1 1 d U
I1 I 0.85067(5) 0.16058(2) -0.35831(4) 0.1301(3) Uani 1 1 d .
N1 N 0.8679(3) 0.33219(19) 0.1379(2) 0.0453(9) Uani 1 1 d .
N2 N 1.2082(3) 0.0788(2) 0.4924(2) 0.0473(9) Uani 1 1 d .
O1 O 0.8914(3) 0.42225(19) -0.0898(2) 0.0588(9) Uani 1 1 d .
O2 O 0.8851(3) 0.3113(2) -0.0610(2) 0.0697(10) Uani 1 1 d U
O3 O 0.8741(3) 0.5026(2) -0.3652(2) 0.0715(11) Uani 1 1 d .
O4 O 0.8500(3) 0.4334(2) -0.4732(2) 0.0694(11) Uani 1 1 d .
O1W O 1.0413(2) 0.43571(19) 0.0852(2) 0.0574(9) Uani 1 1 d D
H1WB H 1.0687 0.4288 0.0458 0.086 Uiso 1 1 d RD
H1WA H 1.0448 0.4781 0.0989 0.086 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'
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 123.3(5) . .
O2 C1 C7 120.1(5) . .
O1 C1 C7 116.5(4) . .
O4 C2 O3 124.3(5) . .
O4 C2 C3 119.9(5) . .
O3 C2 C3 115.8(4) . .
C8 C3 C4 119.9(4) . .
C8 C3 C2 119.6(4) . .
C4 C3 C2 120.5(4) . .
C3 C4 C5 118.4(4) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C6 C5 C4 122.0(4) . .
C6 C5 I1 120.2(4) . .
C4 C5 I1 117.7(4) . .
C5 C6 C7 118.9(5) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C8 C7 C6 119.1(4) . .
C8 C7 C1 120.1(4) . .
C6 C7 C1 120.8(4) . .
C7 C8 C3 121.7(4) . .
C7 C8 H8 119.1 . .
C3 C8 H8 119.1 . .
N2 C9 C10 122.8(5) . .
N2 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C11 C10 C9 120.0(5) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 117.0(5) . .
C10 C11 C14 119.8(6) . .
C12 C11 C14 123.1(6) . .
C13 C12 C11 119.9(5) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
N2 C13 C12 123.4(5) . .
N2 C13 H13 118.3 . .
C12 C13 H13 118.3 . .
C11 C14 C15 110.3(4) . .
C11 C14 H14A 109.6 . .
C15 C14 H14A 109.6 . .
C11 C14 H14B 109.6 . .
C15 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
C16 C15 C14 112.4(5) . .
C16 C15 H15A 109.1 . .
C14 C15 H15A 109.1 . .
C16 C15 H15B 109.1 . .
C14 C15 H15B 109.1 . .
H15A C15 H15B 107.9 . .
C17 C16 C15 116.9(5) . .
C17 C16 H16A 108.1 . .
C15 C16 H16A 108.1 . .
C17 C16 H16B 108.1 . .
C15 C16 H16B 108.1 . .
H16A C16 H16B 107.3 . .
C21 C17 C18 116.7(4) . .
C21 C17 C16 125.0(5) . .
C18 C17 C16 118.2(5) . .
C19 C18 C17 120.0(5) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
N1 C19 C18 122.9(5) . .
N1 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
N1 C20 C21 122.9(5) . .
N1 C20 H20 118.5 . .
C21 C20 H20 118.5 . .
C20 C21 C17 120.3(5) . .
C20 C21 H21 119.8 . .
C17 C21 H21 119.8 . .
O3 Cd1 O1 130.94(15) 6_566 .
O3 Cd1 N1 89.84(15) 6_566 .
O1 Cd1 N1 139.09(14) . .
O3 Cd1 O1W 80.56(15) 6_566 .
O1 Cd1 O1W 88.85(13) . .
N1 Cd1 O1W 96.20(13) . .
O3 Cd1 N2 91.78(15) 6_566 8_455
O1 Cd1 N2 88.79(14) . 8_455
N1 Cd1 N2 93.62(14) . 8_455
O1W Cd1 N2 167.50(13) . 8_455
O3 Cd1 O2 175.76(13) 6_566 .
O1 Cd1 O2 52.65(12) . .
N1 Cd1 O2 86.46(13) . .
O1W Cd1 O2 97.77(13) . .
N2 Cd1 O2 90.53(13) 8_455 .
C20 N1 C19 117.2(4) . .
C20 N1 Cd1 123.8(3) . .
C19 N1 Cd1 118.9(3) . .
C13 N2 C9 116.9(4) . .
C13 N2 Cd1 124.4(3) . 8_556
C9 N2 Cd1 118.7(3) . 8_556
C1 O1 Cd1 101.0(3) . .
C1 O2 Cd1 82.8(3) . .
C2 O3 Cd1 111.2(3) . 6_565
Cd1 O1W H1WB 110.3 . .
Cd1 O1W H1WA 103.8 . .
H1WB O1W H1WA 110.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.230(6) .
C1 O1 1.268(6) .
C1 C7 1.507(7) .
C2 O4 1.243(6) .
C2 O3 1.245(6) .
C2 C3 1.510(7) .
C3 C8 1.381(6) .
C3 C4 1.387(7) .
C4 C5 1.388(7) .
C4 H4 0.9300 .
C5 C6 1.384(7) .
C5 I1 2.100(5) .
C6 C7 1.400(7) .
C6 H6 0.9300 .
C7 C8 1.376(6) .
C8 H8 0.9300 .
C9 N2 1.342(6) .
C9 C10 1.381(7) .
C9 H9 0.9300 .
C10 C11 1.378(8) .
C10 H10 0.9300 .
C11 C12 1.384(8) .
C11 C14 1.511(7) .
C12 C13 1.373(7) .
C12 H12 0.9300 .
C13 N2 1.336(6) .
C13 H13 0.9300 .
C14 C15 1.546(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.512(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.509(6) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C21 1.380(7) .
C17 C18 1.382(7) .
C18 C19 1.379(7) .
C18 H18 0.9300 .
C19 N1 1.341(6) .
C19 H19 0.9300 .
C20 N1 1.330(6) .
C20 C21 1.377(6) .
C20 H20 0.9300 .
C21 H21 0.9300 .
Cd1 O3 2.225(4) 6_566
Cd1 O1 2.240(3) .
Cd1 N1 2.289(4) .
Cd1 O1W 2.361(3) .
Cd1 N2 2.382(4) 8_455
Cd1 O2 2.648(4) .
N2 Cd1 2.382(4) 8_556
O3 Cd1 2.225(4) 6_565
O1W H1WB 0.8478 .
O1W H1WA 0.8467 .
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 C8 -176.4(4) . .
O3 C2 C3 C8 2.9(6) . .
O4 C2 C3 C4 3.2(7) . .
O3 C2 C3 C4 -177.5(5) . .
C8 C3 C4 C5 0.4(7) . .
C2 C3 C4 C5 -179.2(4) . .
C3 C4 C5 C6 0.3(7) . .
C3 C4 C5 I1 177.8(3) . .
C4 C5 C6 C7 -0.6(8) . .
I1 C5 C6 C7 -178.1(3) . .
C5 C6 C7 C8 0.2(7) . .
C5 C6 C7 C1 177.1(4) . .
O2 C1 C7 C8 176.2(4) . .
O1 C1 C7 C8 -1.6(7) . .
O2 C1 C7 C6 -0.6(7) . .
O1 C1 C7 C6 -178.4(4) . .
C6 C7 C8 C3 0.5(7) . .
C1 C7 C8 C3 -176.4(4) . .
C4 C3 C8 C7 -0.8(6) . .
C2 C3 C8 C7 178.8(4) . .
N2 C9 C10 C11 -1.2(8) . .
C9 C10 C11 C12 -0.3(7) . .
C9 C10 C11 C14 176.2(5) . .
C10 C11 C12 C13 1.1(7) . .
C14 C11 C12 C13 -175.3(5) . .
C11 C12 C13 N2 -0.5(8) . .
C10 C11 C14 C15 -80.7(7) . .
C12 C11 C14 C15 95.7(7) . .
C11 C14 C15 C16 -71.5(7) . .
C14 C15 C16 C17 172.1(4) . .
C15 C16 C17 C21 1.1(7) . .
C15 C16 C17 C18 -177.1(4) . .
C21 C17 C18 C19 -1.4(7) . .
C16 C17 C18 C19 176.9(4) . .
C17 C18 C19 N1 -0.1(8) . .
N1 C20 C21 C17 -0.6(8) . .
C18 C17 C21 C20 1.7(7) . .
C16 C17 C21 C20 -176.4(5) . .
C21 C20 N1 C19 -0.9(7) . .
C21 C20 N1 Cd1 174.3(4) . .
C18 C19 N1 C20 1.2(8) . .
C18 C19 N1 Cd1 -174.2(4) . .
O3 Cd1 N1 C20 174.2(4) 6_566 .
O1 Cd1 N1 C20 -9.9(5) . .
O1W Cd1 N1 C20 -105.3(4) . .
N2 Cd1 N1 C20 82.4(4) 8_455 .
O2 Cd1 N1 C20 -7.9(4) . .
O3 Cd1 N1 C19 -10.7(4) 6_566 .
O1 Cd1 N1 C19 165.2(3) . .
O1W Cd1 N1 C19 69.8(4) . .
N2 Cd1 N1 C19 -102.5(4) 8_455 .
O2 Cd1 N1 C19 167.2(4) . .
C12 C13 N2 C9 -1.0(7) . .
C12 C13 N2 Cd1 -179.0(4) . 8_556
C10 C9 N2 C13 1.8(7) . .
C10 C9 N2 Cd1 179.9(4) . 8_556
O2 C1 O1 Cd1 -5.8(6) . .
C7 C1 O1 Cd1 171.9(3) . .
O3 Cd1 O1 C1 180.0(3) 6_566 .
N1 Cd1 O1 C1 5.4(4) . .
O1W Cd1 O1 C1 103.5(3) . .
N2 Cd1 O1 C1 -88.7(3) 8_455 .
O2 Cd1 O1 C1 2.8(3) . .
O1 C1 O2 Cd1 4.9(5) . .
C7 C1 O2 Cd1 -172.8(4) . .
O1 Cd1 O2 C1 -2.9(3) . .
N1 Cd1 O2 C1 178.8(3) . .
O1W Cd1 O2 C1 -85.5(3) . .
N2 Cd1 O2 C1 85.2(3) 8_455 .
O4 C2 O3 Cd1 -5.0(6) . 6_565
C3 C2 O3 Cd1 175.7(3) . 6_565
