#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/13/4511330.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_4511330
loop_
_publ_author_name
'Zhao, Xia-Xia'
'Ma, Jian-Ping'
'Dong, Yu-Bin'
'Huang, Ru-Qi'
'Lai, Tianshu'
_publ_section_title
;
 Construction of Metal−Organic Frameworks (M = Cd(II), Co(II),
 Zn(II), and Cu(II)) Based on Semirigid Oxadiazole Bridging Ligands by
 Solution and Hydrothermal Reactions
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1058
_journal_paper_doi               10.1021/cg060583+
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C20 H16 Cd0.5 N9 O4'
_chemical_formula_weight         502.62
_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                78.394(3)
_cell_angle_beta                 83.515(3)
_cell_angle_gamma                65.892(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8585(16)
_cell_length_b                   8.6387(18)
_cell_length_c                   17.281(4)
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.180
_cell_measurement_theta_min      2.621
_cell_volume                     1048.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  '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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4438
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²+0.2098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                3129
_reflns_number_total             3654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060583%2Bsi20060901_024314.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H16 Cd0.50 N9 O4'
_cod_database_code               4511330
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
Cd1 Cd 0.0000 1.0000 0.0000 0.0539(2) Uani 1 2 d S
N1 N 0.3476(6) -0.1266(5) 0.3997(2) 0.0639(11) Uani 1 1 d .
N2 N 0.4525(6) -0.2488(5) 0.4621(2) 0.0626(11) Uani 1 1 d .
N3 N 0.3227(7) -0.4855(5) 0.8994(3) 0.0667(11) Uani 1 1 d .
N4 N 0.4487(5) -0.4154(5) 0.8979(2) 0.0515(9) Uani 1 1 d .
N5 N 0.2133(6) -0.2674(5) 0.9673(2) 0.0546(9) Uani 1 1 d .
N6 N -0.1889(5) 0.7478(4) 0.2215(2) 0.0458(8) Uani 1 1 d .
N7 N -0.0870(6) 0.8110(5) 0.2544(2) 0.0554(10) Uani 1 1 d .
N8 N -0.0783(5) 0.8797(4) 0.1228(2) 0.0510(9) Uani 1 1 d .
N9 N -0.3037(6) 0.9468(8) -0.0861(3) 0.0674(12) Uani 1 1 d .
C1 C 0.2424(6) 0.0065(5) 0.4290(2) 0.0453(10) Uani 1 1 d .
C2 C 0.1092(6) 0.1691(5) 0.3903(2) 0.0432(10) Uani 1 1 d .
C3 C 0.0973(7) 0.1998(6) 0.3089(3) 0.0543(11) Uani 1 1 d .
H3 H 0.1752 0.1165 0.2797 0.065 Uiso 1 1 calc R
C4 C -0.0285(7) 0.3521(6) 0.2715(3) 0.0557(12) Uani 1 1 d .
H4 H -0.0354 0.3711 0.2168 0.067 Uiso 1 1 calc R
C5 C -0.1453(6) 0.4781(5) 0.3133(2) 0.0470(10) Uani 1 1 d .
C6 C -0.1334(7) 0.4487(6) 0.3938(3) 0.0581(12) Uani 1 1 d .
H6 H -0.2110 0.5328 0.4227 0.070 Uiso 1 1 calc R
C7 C -0.0075(6) 0.2958(6) 0.4321(3) 0.0556(12) Uani 1 1 d .
H7 H -0.0009 0.2774 0.4868 0.067 Uiso 1 1 calc R
C8 C -0.2838(6) 0.6466(6) 0.2702(3) 0.0553(12) Uani 1 1 d .
H8A H -0.3583 0.6223 0.2370 0.066 Uiso 1 1 calc R
H8B H -0.3673 0.7126 0.3084 0.066 Uiso 1 1 calc R
C9 C -0.1822(6) 0.7903(5) 0.1441(3) 0.0508(11) Uani 1 1 d .
H9 H -0.2422 0.7613 0.1094 0.061 Uiso 1 1 calc R
C10 C -0.0241(7) 0.8898(6) 0.1930(3) 0.0574(12) Uani 1 1 d .
H10 H 0.0509 0.9477 0.1969 0.069 Uiso 1 1 calc R
C11 C 0.4004(6) -0.1783(5) 0.5241(2) 0.0441(10) Uani 1 1 d .
C12 C 0.4599(6) -0.2488(5) 0.6047(3) 0.0435(10) Uani 1 1 d .
C13 C 0.3943(7) -0.1483(5) 0.6629(3) 0.0517(11) Uani 1 1 d .
H13 H 0.3140 -0.0333 0.6502 0.062 Uiso 1 1 calc R
C14 C 0.4473(7) -0.2178(6) 0.7395(3) 0.0592(13) Uani 1 1 d .
H14 H 0.4040 -0.1483 0.7782 0.071 Uiso 1 1 calc R
C15 C 0.5635(6) -0.3888(6) 0.7601(3) 0.0486(10) Uani 1 1 d .
C16 C 0.6294(6) -0.4885(6) 0.7020(3) 0.0535(11) Uani 1 1 d .
H16 H 0.7083 -0.6039 0.7151 0.064 Uiso 1 1 calc R
C17 C 0.5796(6) -0.4195(6) 0.6242(3) 0.0524(11) Uani 1 1 d .
H17 H 0.6268 -0.4878 0.5852 0.063 Uiso 1 1 calc R
C18 C 0.6147(7) -0.4654(6) 0.8457(3) 0.0593(13) Uani 1 1 d .
H18A H 0.6732 -0.5899 0.8515 0.071 Uiso 1 1 calc R
H18B H 0.7035 -0.4256 0.8604 0.071 Uiso 1 1 calc R
C19 C 0.3813(7) -0.2876(6) 0.9383(3) 0.0520(11) Uani 1 1 d .
H19 H 0.4442 -0.2209 0.9453 0.062 Uiso 1 1 calc R
C20 C 0.1849(8) -0.3923(6) 0.9417(3) 0.0613(13) Uani 1 1 d .
H20 H 0.0754 -0.4105 0.9533 0.074 Uiso 1 1 calc R
O1 O 0.2664(4) -0.0156(3) 0.50823(16) 0.0455(7) Uani 1 1 d .
O2 O -0.2729(9) 1.0523(10) -0.0678(4) 0.157(3) Uani 1 1 d .
O3 O -0.2400(11) 0.8062(11) -0.0428(5) 0.186(3) Uani 1 1 d .
O4 O -0.3886(8) 0.9529(8) -0.1395(3) 0.1223(19) 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'
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
N8 Cd1 N8 180.00(18) 2_575 .
N8 Cd1 N5 85.93(13) 2_575 1_564
N8 Cd1 N5 94.07(13) . 1_564
N8 Cd1 N5 94.07(13) 2_575 2_566
N8 Cd1 N5 85.93(13) . 2_566
N5 Cd1 N5 180.0(2) 1_564 2_566
N8 Cd1 O2 98.7(2) 2_575 2_575
N8 Cd1 O2 81.3(2) . 2_575
N5 Cd1 O2 77.44(19) 1_564 2_575
N5 Cd1 O2 102.56(19) 2_566 2_575
N8 Cd1 O2 81.3(2) 2_575 .
N8 Cd1 O2 98.7(2) . .
N5 Cd1 O2 102.56(19) 1_564 .
N5 Cd1 O2 77.44(19) 2_566 .
O2 Cd1 O2 180.0(4) 2_575 .
C1 N1 N2 106.7(3) . .
C11 N2 N1 106.4(3) . .
C20 N3 N4 102.4(4) . .
C19 N4 N3 109.7(4) . .
C19 N4 C18 129.4(4) . .
N3 N4 C18 120.1(4) . .
C19 N5 C20 102.4(4) . .
C19 N5 Cd1 121.1(3) . 1_546
C20 N5 Cd1 131.0(3) . 1_546
C9 N6 N7 109.9(4) . .
C9 N6 C8 128.8(4) . .
N7 N6 C8 121.3(4) . .
C10 N7 N6 102.9(4) . .
C9 N8 C10 103.2(4) . .
C9 N8 Cd1 131.3(3) . .
C10 N8 Cd1 125.6(3) . .
O2 N9 O4 129.9(8) . .
O2 N9 O3 114.7(7) . .
O4 N9 O3 115.4(7) . .
N1 C1 O1 111.9(4) . .
N1 C1 C2 129.2(4) . .
O1 C1 C2 118.8(4) . .
C7 C2 C3 118.6(4) . .
C7 C2 C1 122.0(4) . .
C3 C2 C1 119.4(4) . .
C4 C3 C2 120.2(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 121.2(4) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 118.9(4) . .
C6 C5 C8 121.0(4) . .
C4 C5 C8 120.1(4) . .
C5 C6 C7 120.5(4) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C6 C7 C2 120.7(4) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
N6 C8 C5 111.3(4) . .
N6 C8 H8A 109.4 . .
C5 C8 H8A 109.4 . .
N6 C8 H8B 109.4 . .
C5 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
N6 C9 N8 110.2(4) . .
N6 C9 H9 124.9 . .
N8 C9 H9 124.9 . .
N7 C10 N8 113.8(4) . .
N7 C10 H10 123.1 . .
N8 C10 H10 123.1 . .
N2 C11 O1 111.8(4) . .
N2 C11 C12 129.4(4) . .
O1 C11 C12 118.8(4) . .
C13 C12 C17 119.4(4) . .
C13 C12 C11 120.6(4) . .
C17 C12 C11 120.0(4) . .
C14 C13 C12 120.1(4) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 121.1(4) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C16 C15 C14 118.7(4) . .
C16 C15 C18 120.8(4) . .
C14 C15 C18 120.5(4) . .
C15 C16 C17 120.8(4) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C12 C17 C16 119.9(4) . .
C12 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
N4 C18 C15 110.6(4) . .
N4 C18 H18A 109.5 . .
C15 C18 H18A 109.5 . .
N4 C18 H18B 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
N5 C19 N4 110.6(4) . .
N5 C19 H19 124.7 . .
N4 C19 H19 124.7 . .
N3 C20 N5 114.9(5) . .
N3 C20 H20 122.6 . .
N5 C20 H20 122.6 . .
C11 O1 C1 103.1(3) . .
N9 O2 Cd1 123.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N8 2.302(3) 2_575
Cd1 N8 2.302(3) .
Cd1 N5 2.369(4) 1_564
Cd1 N5 2.369(4) 2_566
Cd1 O2 2.397(7) 2_575
Cd1 O2 2.397(7) .
N1 C1 1.275(5) .
N1 N2 1.409(5) .
N2 C11 1.283(6) .
N3 C20 1.305(7) .
N3 N4 1.350(6) .
N4 C19 1.318(6) .
N4 C18 1.461(6) .
N5 C19 1.313(6) .
N5 C20 1.349(6) .
N5 Cd1 2.369(4) 1_546
N6 C9 1.316(5) .
N6 N7 1.359(5) .
N6 C8 1.457(5) .
N7 C10 1.304(6) .
N8 C9 1.316(6) .
N8 C10 1.361(6) .
N9 O2 1.140(7) .
N9 O4 1.179(6) .
N9 O3 1.228(8) .
C1 O1 1.367(5) .
C1 C2 1.447(5) .
C2 C7 1.382(6) .
C2 C3 1.384(6) .
C3 C4 1.366(6) .
C3 H3 0.9300 .
C4 C5 1.379(6) .
C4 H4 0.9300 .
C5 C6 1.369(6) .
C5 C8 1.520(6) .
C6 C7 1.375(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 O1 1.364(5) .
C11 C12 1.450(6) .
C12 C13 1.378(6) .
C12 C17 1.382(6) .
C13 C14 1.375(6) .
C13 H13 0.9300 .
C14 C15 1.380(6) .
C14 H14 0.9300 .
C15 C16 1.372(6) .
C15 C18 1.520(6) .
C16 C17 1.387(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19 0.9300 .
C20 H20 0.9300 .
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
C1 N1 N2 C11 0.3(6) .
C20 N3 N4 C19 0.0(5) .
C20 N3 N4 C18 -170.4(4) .
C9 N6 N7 C10 0.1(4) .
C8 N6 N7 C10 179.2(4) .
N8 Cd1 N8 C9 126(100) 2_575
N5 Cd1 N8 C9 -74.2(4) 1_564
N5 Cd1 N8 C9 105.8(4) 2_566
O2 Cd1 N8 C9 -150.9(4) 2_575
O2 Cd1 N8 C9 29.1(4) .
N8 Cd1 N8 C10 -53(100) 2_575
N5 Cd1 N8 C10 106.7(4) 1_564
N5 Cd1 N8 C10 -73.3(4) 2_566
O2 Cd1 N8 C10 30.1(4) 2_575
O2 Cd1 N8 C10 -149.9(4) .
N2 N1 C1 O1 -0.5(5) .
N2 N1 C1 C2 179.2(4) .
N1 C1 C2 C7 173.7(5) .
O1 C1 C2 C7 -6.6(6) .
N1 C1 C2 C3 -6.3(8) .
O1 C1 C2 C3 173.4(4) .
C7 C2 C3 C4 -0.4(7) .
C1 C2 C3 C4 179.6(4) .
C2 C3 C4 C5 0.2(8) .
C3 C4 C5 C6 0.2(7) .
C3 C4 C5 C8 179.9(5) .
C4 C5 C6 C7 -0.3(7) .
C8 C5 C6 C7 180.0(5) .
C5 C6 C7 C2 0.0(8) .
C3 C2 C7 C6 0.3(7) .
C1 C2 C7 C6 -179.7(4) .
C9 N6 C8 C5 114.5(5) .
N7 N6 C8 C5 -64.4(5) .
C6 C5 C8 N6 111.9(5) .
C4 C5 C8 N6 -67.8(6) .
N7 N6 C9 N8 0.3(5) .
C8 N6 C9 N8 -178.6(4) .
C10 N8 C9 N6 -0.6(5) .
Cd1 N8 C9 N6 -179.8(3) .
N6 N7 C10 N8 -0.5(5) .
C9 N8 C10 N7 0.7(5) .
Cd1 N8 C10 N7 180.0(3) .
N1 N2 C11 O1 0.0(5) .
N1 N2 C11 C12 178.2(4) .
N2 C11 C12 C13 176.3(5) .
O1 C11 C12 C13 -5.5(6) .
N2 C11 C12 C17 -5.4(7) .
O1 C11 C12 C17 172.7(4) .
C17 C12 C13 C14 -0.2(7) .
C11 C12 C13 C14 178.1(5) .
C12 C13 C14 C15 -1.2(8) .
C13 C14 C15 C16 1.4(8) .
C13 C14 C15 C18 -177.6(5) .
C14 C15 C16 C17 -0.3(7) .
C18 C15 C16 C17 178.7(5) .
C13 C12 C17 C16 1.3(7) .
C11 C12 C17 C16 -177.0(4) .
C15 C16 C17 C12 -1.1(7) .
C19 N4 C18 C15 -95.8(5) .
N3 N4 C18 C15 72.5(5) .
C16 C15 C18 N4 -132.3(5) .
C14 C15 C18 N4 46.7(6) .
C20 N5 C19 N4 0.2(5) .
Cd1 N5 C19 N4 -156.4(3) 1_546
N3 N4 C19 N5 -0.1(5) .
C18 N4 C19 N5 169.1(4) .
N4 N3 C20 N5 0.1(6) .
C19 N5 C20 N3 -0.2(6) .
Cd1 N5 C20 N3 153.0(4) 1_546
N2 C11 O1 C1 -0.3(5) .
C12 C11 O1 C1 -178.7(4) .
N1 C1 O1 C11 0.5(5) .
C2 C1 O1 C11 -179.2(4) .
O4 N9 O2 Cd1 -150.9(6) .
O3 N9 O2 Cd1 30.0(9) .
N8 Cd1 O2 N9 106.7(6) 2_575
N8 Cd1 O2 N9 -73.3(6) .
N5 Cd1 O2 N9 22.9(6) 1_564
N5 Cd1 O2 N9 -157.1(6) 2_566
O2 Cd1 O2 N9 -74(59) 2_575
