#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327226.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_4327226
loop_
_publ_author_name
'Miao Du'
'Xiu-Juan Jiang'
'Xiao-Jun Zhao'
_publ_contact_author
;
  Miao Du
  College of Chemistry and Life Science, Tianjin Normal University, 
  Tianjin 300074, P. R. China
;
_publ_contact_author_email       dumiao@public.tpt.tj.cn
_publ_section_title
;
 Molecular Tectonics of Mixed-Ligand Metal-Organic Frameworks: Positional
 Isomeric Effect, Metal-Directed Assembly, and Structural Diversification
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3984
_journal_page_last               3995
_journal_paper_doi               10.1021/ic062098+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C20 H18 Cd N6 O6'
_chemical_formula_weight         550.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.5330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1489(11)
_cell_length_b                   8.7777(6)
_cell_length_c                   15.9117(11)
_cell_measurement_reflns_used    3663
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.62
_cell_volume                     2065.4(3)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II '
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II CCD area detector'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10868
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.815032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.852
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0362
_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)+(0.0303P)²+7.8669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3118
_reflns_number_total             3648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620982B2B-file002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4327226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.722784(19) 0.37951(4) 0.14929(2) 0.02442(11) Uani 1 1 d .
O1 O 0.7293(2) 0.3761(4) 0.29309(19) 0.0316(7) Uani 1 1 d .
O2 O 0.7651(2) 0.6174(4) 0.3189(2) 0.0339(7) Uani 1 1 d .
O3 O 0.7992(2) 0.8092(4) 0.4917(2) 0.0349(8) Uani 1 1 d .
O4 O 0.8897(2) 0.6075(4) 0.5221(3) 0.0506(10) Uani 1 1 d .
O5 O 0.7136(2) 0.6265(4) 0.1013(2) 0.0412(8) Uani 1 1 d .
H5' H 0.6613 0.6569 0.0746 0.062 Uiso 1 1 d R
H5" H 0.7458 0.6929 0.1338 0.062 Uiso 1 1 d R
N1 N 0.5681(2) 0.3529(4) 0.1445(2) 0.0319(9) Uani 1 1 d .
N2 N 0.2935(2) 0.2031(5) 0.2545(2) 0.0326(9) Uani 1 1 d .
N3 N 0.2036(2) 0.2138(5) 0.2601(2) 0.0322(9) Uani 1 1 d .
N4 N 0.2245(2) 0.3696(4) 0.1587(2) 0.0268(8) Uani 1 1 d .
N5 N 0.2041(3) 0.4717(5) 0.0892(3) 0.0370(10) Uani 1 1 d .
H5A H 0.2299 0.4343 0.0483 0.044 Uiso 1 1 d R
H5B H 0.2342 0.5488 0.1190 0.044 Uiso 1 1 d R
N6 N -0.1201(2) 0.3877(5) 0.1702(2) 0.0317(9) Uani 1 1 d .
C1 C 0.5407(3) 0.2267(7) 0.1767(4) 0.0506(15) Uani 1 1 d .
H1 H 0.5818 0.1472 0.1907 0.061 Uiso 1 1 calc R
C2 C 0.4555(3) 0.2063(7) 0.1907(4) 0.0534(16) Uani 1 1 d .
H2 H 0.4402 0.1152 0.2137 0.064 Uiso 1 1 calc R
C3 C 0.3926(3) 0.3211(5) 0.1706(3) 0.0275(10) Uani 1 1 d .
C4 C 0.4189(3) 0.4493(6) 0.1333(4) 0.0411(12) Uani 1 1 d .
H4 H 0.3783 0.5288 0.1166 0.049 Uiso 1 1 calc R
C5 C 0.5060(3) 0.4597(6) 0.1209(3) 0.0386(12) Uani 1 1 d .
H5 H 0.5220 0.5467 0.0944 0.046 Uiso 1 1 calc R
C6 C 0.3047(3) 0.2996(5) 0.1935(3) 0.0274(10) Uani 1 1 d .
C7 C 0.1636(3) 0.3134(5) 0.2023(3) 0.0264(10) Uani 1 1 d .
C8 C 0.0664(3) 0.3481(5) 0.1897(3) 0.0277(10) Uani 1 1 d .
C9 C 0.0151(3) 0.4152(7) 0.1176(3) 0.0455(14) Uani 1 1 d .
H9 H 0.0420 0.4498 0.0739 0.055 Uiso 1 1 calc R
C10 C -0.0770(3) 0.4308(7) 0.1104(3) 0.0484(15) Uani 1 1 d .
H10 H -0.1108 0.4744 0.0603 0.058 Uiso 1 1 calc R
C11 C -0.0696(3) 0.3283(7) 0.2414(3) 0.0471(14) Uani 1 1 d .
H11 H -0.0979 0.2996 0.2853 0.057 Uiso 1 1 calc R
C12 C 0.0223(3) 0.3072(7) 0.2535(3) 0.0436(13) Uani 1 1 d .
H12 H 0.0547 0.2653 0.3047 0.052 Uiso 1 1 calc R
C13 C 0.7335(3) 0.4952(5) 0.3378(3) 0.0252(9) Uani 1 1 d .
C14 C 0.6963(3) 0.4836(5) 0.4182(3) 0.0269(10) Uani 1 1 d .
C15 C 0.7331(3) 0.5650(5) 0.4932(3) 0.0289(10) Uani 1 1 d .
C16 C 0.8146(3) 0.6675(6) 0.5020(3) 0.0315(11) Uani 1 1 d .
C17 C 0.6932(4) 0.5501(6) 0.5641(3) 0.0394(12) Uani 1 1 d .
H17 H 0.7169 0.6034 0.6145 0.047 Uiso 1 1 calc R
C18 C 0.6189(4) 0.4570(7) 0.5601(4) 0.0484(14) Uani 1 1 d .
H18 H 0.5925 0.4492 0.6075 0.058 Uiso 1 1 calc R
C19 C 0.5839(4) 0.3762(7) 0.4869(4) 0.0463(13) Uani 1 1 d .
H19 H 0.5340 0.3133 0.4846 0.056 Uiso 1 1 calc R
C20 C 0.6230(3) 0.3883(6) 0.4166(3) 0.0377(11) Uani 1 1 d .
H20 H 0.5998 0.3317 0.3674 0.045 Uiso 1 1 calc R
O6 O 0.5720(2) 0.8152(4) 0.0372(3) 0.0506(10) Uani 1 1 d .
H6B H 0.5894 0.8917 0.0121 0.076 Uiso 1 1 d R
H6A H 0.5151 0.8051 0.0323 0.076 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'
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 O3 162.48(12) . 2_645
O1 Cd1 O5 109.55(12) . .
O3 Cd1 O5 86.73(12) 2_645 .
O1 Cd1 N6 92.10(12) . 1_655
O3 Cd1 N6 94.32(13) 2_645 1_655
O5 Cd1 N6 90.28(13) . 1_655
O1 Cd1 N1 81.72(12) . .
O3 Cd1 N1 90.54(13) 2_645 .
O5 Cd1 N1 95.47(13) . .
N6 Cd1 N1 172.68(13) 1_655 .
O1 Cd1 O2 77.65(11) . 2_645
O3 Cd1 O2 86.25(11) 2_645 2_645
O5 Cd1 O2 172.71(12) . 2_645
N6 Cd1 O2 88.27(13) 1_655 2_645
N1 Cd1 O2 86.58(12) . 2_645
C13 O1 Cd1 123.0(3) . .
C13 O2 Cd1 144.2(3) . 2_655
C16 O3 Cd1 112.1(3) . 2_655
Cd1 O5 H5' 116.3 . .
Cd1 O5 H5" 117.1 . .
H5' O5 H5" 115.6 . .
C5 N1 C1 116.0(4) . .
C5 N1 Cd1 125.7(3) . .
C1 N1 Cd1 117.9(3) . .
C6 N2 N3 106.7(3) . .
C7 N3 N2 108.1(3) . .
C7 N4 C6 105.7(4) . .
C7 N4 N5 125.1(4) . .
C6 N4 N5 129.1(4) . .
N4 N5 H5A 106.4 . .
N4 N5 H5B 93.7 . .
H5A N5 H5B 114.3 . .
C10 N6 C11 116.4(4) . .
C10 N6 Cd1 123.7(3) . 1_455
C11 N6 Cd1 119.4(3) . 1_455
N1 C1 C2 124.0(5) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 119.8(5) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C4 C3 C2 116.6(4) . .
C4 C3 C6 125.3(4) . .
C2 C3 C6 118.0(4) . .
C3 C4 C5 119.6(5) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 123.8(5) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N2 C6 N4 109.9(4) . .
N2 C6 C3 122.1(4) . .
N4 C6 C3 128.0(4) . .
N3 C7 N4 109.6(4) . .
N3 C7 C8 121.8(4) . .
N4 C7 C8 128.5(4) . .
C9 C8 C12 116.8(4) . .
C9 C8 C7 124.8(4) . .
C12 C8 C7 118.4(4) . .
C8 C9 C10 119.4(5) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
N6 C10 C9 124.0(5) . .
N6 C10 H10 118.0 . .
C9 C10 H10 118.0 . .
N6 C11 C12 123.3(5) . .
N6 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C11 C12 C8 119.9(5) . .
C11 C12 H12 120.0 . .
C8 C12 H12 120.0 . .
O2 C13 O1 123.9(4) . .
O2 C13 C14 119.9(4) . .
O1 C13 C14 116.1(4) . .
C20 C14 C15 119.5(4) . .
C20 C14 C13 118.1(4) . .
C15 C14 C13 122.4(4) . .
C17 C15 C14 118.7(4) . .
C17 C15 C16 118.0(4) . .
C14 C15 C16 123.3(4) . .
O4 C16 O3 125.9(5) . .
O4 C16 C15 117.5(4) . .
O3 C16 C15 116.5(4) . .
C18 C17 C15 120.6(5) . .
C18 C17 H17 119.7 . .
C15 C17 H17 119.7 . .
C19 C18 C17 120.5(5) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 119.6(5) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C19 C20 C14 121.1(5) . .
C19 C20 H20 119.5 . .
C14 C20 H20 119.5 . .
H6B O6 H6A 116.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.269(3) .
Cd1 O3 2.280(3) 2_645
Cd1 O5 2.293(3) .
Cd1 N6 2.332(4) 1_655
Cd1 N1 2.339(4) .
Cd1 O2 2.354(3) 2_645
O1 C13 1.259(5) .
O2 C13 1.238(5) .
O2 Cd1 2.354(3) 2_655
O3 C16 1.270(6) .
O3 Cd1 2.280(3) 2_655
O4 C16 1.231(6) .
O5 H5' 0.8559 .
O5 H5" 0.8575 .
N1 C5 1.323(6) .
N1 C1 1.325(6) .
N2 C6 1.326(6) .
N2 N3 1.387(5) .
N3 C7 1.317(6) .
N4 C7 1.363(5) .
N4 C6 1.367(6) .
N4 N5 1.404(5) .
N5 H5A 0.8918 .
N5 H5B 0.8935 .
N6 C10 1.321(6) .
N6 C11 1.328(6) .
N6 Cd1 2.332(4) 1_455
C1 C2 1.367(7) .
C1 H1 0.9300 .
C2 C3 1.376(7) .
C2 H2 0.9300 .
C3 C4 1.372(7) .
C3 C6 1.467(6) .
C4 C5 1.379(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.474(6) .
C8 C9 1.372(7) .
C8 C12 1.378(6) .
C9 C10 1.382(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.377(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.508(6) .
C14 C20 1.386(6) .
C14 C15 1.399(6) .
C15 C17 1.397(6) .
C15 C16 1.510(7) .
C17 C18 1.381(8) .
C17 H17 0.9300 .
C18 C19 1.369(8) .
C18 H18 0.9300 .
C19 C20 1.379(7) .
C19 H19 0.9300 .
C20 H20 0.9300 .
O6 H6B 0.8519 .
O6 H6A 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
O3 Cd1 O1 C13 -162.1(4) 2_645
O5 Cd1 O1 C13 -4.6(3) .
N6 Cd1 O1 C13 86.5(3) 1_655
N1 Cd1 O1 C13 -97.5(3) .
O2 Cd1 O1 C13 174.2(3) 2_645
O1 Cd1 N1 C5 108.3(4) .
O3 Cd1 N1 C5 -87.5(4) 2_645
O5 Cd1 N1 C5 -0.7(4) .
O2 Cd1 N1 C5 -173.7(4) 2_645
O1 Cd1 N1 C1 -63.8(4) .
O3 Cd1 N1 C1 100.4(4) 2_645
O5 Cd1 N1 C1 -172.8(4) .
O2 Cd1 N1 C1 14.2(4) 2_645
C6 N2 N3 C7 0.9(5) .
C5 N1 C1 C2 -3.8(9) .
Cd1 N1 C1 C2 169.1(5) .
N1 C1 C2 C3 0.2(10) .
C1 C2 C3 C4 2.9(9) .
C1 C2 C3 C6 -174.8(5) .
C2 C3 C4 C5 -2.3(8) .
C6 C3 C4 C5 175.2(5) .
C1 N1 C5 C4 4.3(8) .
Cd1 N1 C5 C4 -167.9(4) .
C3 C4 C5 N1 -1.4(9) .
N3 N2 C6 N4 -1.2(5) .
N3 N2 C6 C3 178.9(4) .
C7 N4 C6 N2 1.1(5) .
N5 N4 C6 N2 -175.4(4) .
C7 N4 C6 C3 -179.0(4) .
N5 N4 C6 C3 4.5(8) .
C4 C3 C6 N2 -155.5(5) .
C2 C3 C6 N2 22.0(7) .
C4 C3 C6 N4 24.7(8) .
C2 C3 C6 N4 -157.9(5) .
N2 N3 C7 N4 -0.2(5) .
N2 N3 C7 C8 178.1(4) .
C6 N4 C7 N3 -0.5(5) .
N5 N4 C7 N3 176.2(4) .
C6 N4 C7 C8 -178.7(4) .
N5 N4 C7 C8 -2.0(7) .
N3 C7 C8 C9 -160.9(5) .
N4 C7 C8 C9 17.1(8) .
N3 C7 C8 C12 17.2(7) .
N4 C7 C8 C12 -164.8(5) .
C12 C8 C9 C10 -3.3(8) .
C7 C8 C9 C10 174.8(5) .
C11 N6 C10 C9 1.1(9) .
Cd1 N6 C10 C9 -170.1(5) 1_455
C8 C9 C10 N6 1.5(10) .
C10 N6 C11 C12 -1.7(9) .
Cd1 N6 C11 C12 169.9(5) 1_455
N6 C11 C12 C8 -0.2(10) .
C9 C8 C12 C11 2.7(8) .
C7 C8 C12 C11 -175.6(5) .
Cd1 O2 C13 O1 167.0(3) 2_655
Cd1 O2 C13 C14 -12.4(7) 2_655
Cd1 O1 C13 O2 -26.0(6) .
Cd1 O1 C13 C14 153.4(3) .
O2 C13 C14 C20 146.0(4) .
O1 C13 C14 C20 -33.4(6) .
O2 C13 C14 C15 -34.0(6) .
O1 C13 C14 C15 146.6(4) .
C20 C14 C15 C17 -1.3(7) .
C13 C14 C15 C17 178.6(4) .
C20 C14 C15 C16 178.0(4) .
C13 C14 C15 C16 -2.1(7) .
Cd1 O3 C16 O4 96.1(5) 2_655
Cd1 O3 C16 C15 -87.2(4) 2_655
C17 C15 C16 O4 95.2(5) .
C14 C15 C16 O4 -84.1(6) .
C17 C15 C16 O3 -81.8(5) .
C14 C15 C16 O3 98.9(5) .
C14 C15 C17 C18 -0.1(7) .
C16 C15 C17 C18 -179.5(5) .
C15 C17 C18 C19 0.9(8) .
C17 C18 C19 C20 -0.2(8) .
C18 C19 C20 C14 -1.3(8) .
C15 C14 C20 C19 2.0(7) .
C13 C14 C20 C19 -177.9(5) .
