#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:05:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180411 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/80/7208006.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_7208006
loop_
_publ_author_name
'Cui, Guang-Hua'
'He, Cui-Hong'
'Jiao, Cui-Huan'
'Geng, Jian-Chen'
'Blatov, Vladislav A.'
_publ_section_title
;
 Two metal--organic frameworks with unique high-connected binodal network
 topologies: synthesis, structures, and catalytic properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4210
_journal_paper_doi               10.1039/c2ce25264c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C32 H26 Cd5 N6 O22'
_chemical_formula_weight         1408.59
_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                90.2620(10)
_cell_angle_beta                 103.3540(10)
_cell_angle_gamma                103.3080(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4527(4)
_cell_length_b                   11.7415(6)
_cell_length_c                   12.1560(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1005.29(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7679
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0203
_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)+(0.0289P)²+1.1107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                3304
_reflns_number_total             3517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25264c.txt
_cod_data_source_block           Cd
_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 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7208006
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
O10 O 1.0435(3) 0.69704(19) 0.5247(2) 0.0259(5) Uani 1 1 d .
C16 C 1.1075(4) 0.7807(3) 0.4707(3) 0.0194(7) Uani 1 1 d .
O9 O 1.2226(4) 0.7824(2) 0.4098(2) 0.0377(7) Uani 1 1 d .
O3 O -0.2908(4) 0.6847(2) 0.8443(2) 0.0314(6) Uani 1 1 d .
Cd1 Cd 0.0000 0.5000 0.5000 0.01421(8) Uani 1 2 d S
Cd2 Cd 0.45024(3) 0.657897(19) 0.670697(18) 0.01582(7) Uani 1 1 d .
Cd3 Cd -0.33112(3) 0.363727(19) 0.646959(19) 0.01662(7) Uani 1 1 d .
C7 C 0.0968(4) 0.5232(3) 0.7814(3) 0.0179(7) Uani 1 1 d .
C12 C 0.7162(4) 0.7838(3) 0.5062(3) 0.0199(7) Uani 1 1 d .
O2 O -0.0142(3) 0.4768(2) 0.69123(19) 0.0284(6) Uani 1 1 d .
O6 O 0.3120(3) 0.54112(18) 0.51673(17) 0.0159(4) Uani 1 1 d .
N1 N 0.2807(5) 0.9696(3) 0.7801(3) 0.0357(8) Uani 1 1 d .
O4 O -0.3612(3) 0.5239(2) 0.73685(19) 0.0268(5) Uani 1 1 d .
O5 O -0.3396(4) 0.2644(2) 0.8080(2) 0.0353(6) Uani 1 1 d .
O1 O 0.2613(3) 0.5827(2) 0.7894(2) 0.0340(6) Uani 1 1 d .
C13 C 0.8684(4) 0.8936(3) 0.5019(3) 0.0156(6) Uani 1 1 d .
O7 O 0.6719(4) 0.7741(2) 0.5987(2) 0.0404(7) Uani 1 1 d .
N3 N 0.3945(4) 0.8299(3) 0.7286(3) 0.0285(7) Uani 1 1 d .
C9 C 0.0366(4) 0.5083(3) 0.8920(3) 0.0158(6) Uani 1 1 d .
N2 N 0.4688(6) 1.0177(3) 0.7914(4) 0.0521(10) Uani 1 1 d .
C2 C 0.2404(5) 0.8588(3) 0.7424(3) 0.0315(8) Uani 1 1 d .
H2 H 0.1203 0.8084 0.7278 0.038 Uiso 1 1 calc R
C1 C 0.5285(6) 0.9306(4) 0.7593(4) 0.0457(11) Uani 1 1 d .
H1 H 0.6546 0.9371 0.7576 0.055 Uiso 1 1 calc R
C10 C -0.1231(4) 0.5411(3) 0.9119(3) 0.0163(6) Uani 1 1 d .
C8 C 0.1558(4) 0.4674(3) 0.9804(3) 0.0189(7) Uani 1 1 d .
H8 H 0.2609 0.4449 0.9667 0.023 Uiso 1 1 calc R
C11 C -0.2643(4) 0.5878(3) 0.8248(3) 0.0176(7) Uani 1 1 d .
C14 C 0.8243(4) 1.0001(3) 0.5177(3) 0.0175(6) Uani 1 1 d .
H14 H 0.7053 1.0004 0.5293 0.021 Uiso 1 1 calc R
C15 C 1.0470(4) 0.8935(3) 0.4834(3) 0.0159(6) Uani 1 1 d .
C4 C 0.0803(6) 1.0184(4) 0.9056(3) 0.0361(9) Uani 1 1 d .
O1W O 0.5253(5) 0.2835(4) -0.0001(3) 0.0722(11) Uani 1 1 d .
C6 C -0.0229(7) 1.0920(4) 0.9343(4) 0.0448(11) Uani 1 1 d .
H6 H -0.0408 1.1548 0.8902 0.054 Uiso 1 1 calc R
C5 C 0.1006(7) 0.9253(4) 0.9727(4) 0.0497(12) Uani 1 1 d .
H5 H 0.1681 0.8732 0.9548 0.060 Uiso 1 1 calc R
C3 C 0.1536(7) 1.0419(4) 0.8005(4) 0.0527(13) Uani 1 1 d .
H3A H 0.0458 1.0300 0.7357 0.063 Uiso 1 1 calc R
H3B H 0.2207 1.1237 0.8051 0.063 Uiso 1 1 calc R
O8 O -0.6455(3) 0.2830(2) 0.5807(2) 0.0296(6) Uani 1 1 d .
H5WA H -0.3825 0.1905 0.8047 0.044 Uiso 1 1 d R
H5WB H -0.3688 0.2836 0.8678 0.044 Uiso 1 1 d R
H6A H 0.3296 0.4727 0.5277 0.044 Uiso 1 1 d R
H1WA H 0.4262 0.2463 0.0191 0.044 Uiso 1 1 d R
H1WB H 0.5730 0.3239 0.0623 0.044 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
C16 O10 Cd1 132.8(2) . 1_655
O10 C16 O9 126.7(3) . .
O10 C16 C15 117.1(3) . .
O9 C16 C15 116.2(3) . .
C16 O9 Cd3 129.5(2) . 2_666
C11 O3 Cd2 90.65(19) . 1_455
O6 Cd1 O6 180.00(2) 2_566 .
O6 Cd1 O10 84.57(8) 2_566 2_666
O6 Cd1 O10 95.43(8) . 2_666
O6 Cd1 O10 95.43(8) 2_566 1_455
O6 Cd1 O10 84.57(8) . 1_455
O10 Cd1 O10 180.0 2_666 1_455
O6 Cd1 O2 100.91(8) 2_566 2_566
O6 Cd1 O2 79.10(8) . 2_566
O10 Cd1 O2 90.88(9) 2_666 2_566
O10 Cd1 O2 89.12(9) 1_455 2_566
O6 Cd1 O2 79.09(8) 2_566 .
O6 Cd1 O2 100.90(8) . .
O10 Cd1 O2 89.12(9) 2_666 .
O10 Cd1 O2 90.88(9) 1_455 .
O2 Cd1 O2 179.999(1) 2_566 .
O6 Cd1 Cd3 40.68(5) 2_566 .
O6 Cd1 Cd3 139.32(5) . .
O10 Cd1 Cd3 71.44(6) 2_666 .
O10 Cd1 Cd3 108.56(6) 1_455 .
O2 Cd1 Cd3 137.30(6) 2_566 .
O2 Cd1 Cd3 42.70(6) . .
O6 Cd1 Cd3 139.32(5) 2_566 2_566
O6 Cd1 Cd3 40.68(5) . 2_566
O10 Cd1 Cd3 108.56(6) 2_666 2_566
O10 Cd1 Cd3 71.44(6) 1_455 2_566
O2 Cd1 Cd3 42.70(6) 2_566 2_566
O2 Cd1 Cd3 137.30(6) . 2_566
Cd3 Cd1 Cd3 180.0 . 2_566
O6 Cd2 O7 96.73(9) . .
O6 Cd2 O1 100.94(8) . .
O7 Cd2 O1 162.15(9) . .
O6 Cd2 N3 130.68(9) . .
O7 Cd2 N3 84.76(10) . .
O1 Cd2 N3 81.83(10) . .
O6 Cd2 O4 89.28(7) . 1_655
O7 Cd2 O4 94.42(10) . 1_655
O1 Cd2 O4 88.37(10) . 1_655
N3 Cd2 O4 139.93(10) . 1_655
O6 Cd2 O3 142.52(7) . 1_655
O7 Cd2 O3 83.59(10) . 1_655
O1 Cd2 O3 83.95(9) . 1_655
N3 Cd2 O3 86.77(9) . 1_655
O4 Cd2 O3 53.49(8) 1_655 1_655
O9 Cd3 O4 164.24(10) 2_666 .
O9 Cd3 O8 97.90(10) 2_666 .
O4 Cd3 O8 96.87(8) . .
O9 Cd3 O5 85.17(10) 2_666 .
O4 Cd3 O5 89.63(9) . .
O8 Cd3 O5 89.06(10) . .
O9 Cd3 O6 92.22(9) 2_666 2_566
O4 Cd3 O6 92.62(8) . 2_566
O8 Cd3 O6 92.32(8) . 2_566
O5 Cd3 O6 177.20(8) . 2_566
O9 Cd3 O2 87.47(9) 2_666 .
O4 Cd3 O2 78.95(9) . .
O8 Cd3 O2 168.75(9) . .
O5 Cd3 O2 101.28(9) . .
O6 Cd3 O2 77.55(8) 2_566 .
O9 Cd3 Cd1 75.97(7) 2_666 .
O4 Cd3 Cd1 98.75(7) . .
O8 Cd3 Cd1 129.09(7) . .
O5 Cd3 Cd1 138.91(7) . .
O6 Cd3 Cd1 39.00(5) 2_566 .
O2 Cd3 Cd1 42.70(5) . .
O2 C7 O1 124.7(3) . .
O2 C7 C9 120.3(3) . .
O1 C7 C9 114.9(3) . .
O7 C12 O8 127.3(3) . 2_566
O7 C12 C13 113.7(3) . .
O8 C12 C13 118.9(3) 2_566 .
C7 O2 Cd3 133.0(2) . .
C7 O2 Cd1 131.6(2) . .
Cd3 O2 Cd1 94.60(8) . .
Cd2 O6 Cd1 108.16(9) . .
Cd2 O6 Cd3 112.42(9) . 2_566
Cd1 O6 Cd3 100.32(8) . 2_566
Cd2 O6 H6A 110.3 . .
Cd1 O6 H6A 98.6 . .
Cd3 O6 H6A 124.3 2_566 .
C2 N1 N2 109.5(3) . .
C2 N1 C3 129.7(4) . .
N2 N1 C3 120.6(4) . .
C11 O4 Cd3 134.5(2) . .
C11 O4 Cd2 94.49(18) . 1_455
Cd3 O4 Cd2 129.59(10) . 1_455
Cd3 O5 H5WA 121.2 . .
Cd3 O5 H5WB 129.3 . .
H5WA O5 H5WB 100.1 . .
C7 O1 Cd2 137.8(2) . .
C14 C13 C15 118.9(3) . .
C14 C13 C12 116.6(3) . .
C15 C13 C12 124.4(3) . .
C12 O7 Cd2 137.3(2) . .
C2 N3 C1 102.7(3) . .
C2 N3 Cd2 132.7(3) . .
C1 N3 Cd2 124.5(2) . .
C8 C9 C10 119.1(3) . .
C8 C9 C7 117.0(3) . .
C10 C9 C7 123.8(3) . .
C1 N2 N1 102.4(3) . .
N3 C2 N1 110.3(3) . .
N3 C2 H2 124.9 . .
N1 C2 H2 124.9 . .
N2 C1 N3 115.1(4) . .
N2 C1 H1 122.5 . .
N3 C1 H1 122.5 . .
C8 C10 C9 118.7(3) 2_567 .
C8 C10 C11 116.1(3) 2_567 .
C9 C10 C11 125.1(3) . .
C10 C8 C9 122.1(3) 2_567 .
C10 C8 H8 118.9 2_567 .
C9 C8 H8 118.9 . .
O3 C11 O4 121.4(3) . .
O3 C11 C10 118.8(3) . .
O4 C11 C10 119.7(3) . .
C13 C14 C15 121.8(3) . 2_776
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 2_776 .
C14 C15 C13 119.3(3) 2_776 .
C14 C15 C16 119.0(3) 2_776 .
C13 C15 C16 121.7(3) . .
C6 C4 C5 117.2(4) . .
C6 C4 C3 117.5(4) . .
C5 C4 C3 125.2(3) . .
H1WA O1W H1WB 95.1 . .
C4 C6 C5 121.4(4) . 2_577
C4 C6 H6 119.3 . .
C5 C6 H6 119.3 2_577 .
C6 C5 C4 121.4(4) 2_577 .
C6 C5 H5 119.3 2_577 .
C4 C5 H5 119.3 . .
N1 C3 C4 115.6(3) . .
N1 C3 H3A 108.4 . .
C4 C3 H3A 108.4 . .
N1 C3 H3B 108.4 . .
C4 C3 H3B 108.4 . .
H3A C3 H3B 107.4 . .
C12 O8 Cd3 124.9(2) 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O10 C16 1.248(4) .
O10 Cd1 2.270(2) 1_655
C16 O9 1.253(4) .
C16 C15 1.513(4) .
O9 Cd3 2.227(2) 2_666
O3 C11 1.229(4) .
O3 Cd2 2.472(2) 1_455
Cd1 O6 2.224(2) 2_566
Cd1 O6 2.224(2) .
Cd1 O10 2.270(2) 2_666
Cd1 O10 2.270(2) 1_455
Cd1 O2 2.365(2) 2_566
Cd1 O2 2.365(2) .
Cd1 Cd3 3.4765(2) .
Cd1 Cd3 3.4765(2) 2_566
Cd2 O6 2.209(2) .
Cd2 O7 2.235(2) .
Cd2 O1 2.286(2) .
Cd2 N3 2.293(3) .
Cd2 O4 2.367(2) 1_655
Cd2 O3 2.472(2) 1_655
Cd3 O9 2.227(2) 2_666
Cd3 O4 2.251(2) .
Cd3 O8 2.266(2) .
Cd3 O5 2.289(2) .
Cd3 O6 2.303(2) 2_566
Cd3 O2 2.365(2) .
C7 O2 1.245(4) .
C7 O1 1.245(4) .
C7 C9 1.512(4) .
C12 O7 1.242(4) .
C12 O8 1.246(4) 2_566
C12 C13 1.519(4) .
O6 Cd3 2.303(2) 2_566
O6 H6A 0.8500 .
N1 C2 1.321(5) .
N1 N2 1.360(5) .
N1 C3 1.468(5) .
O4 C11 1.271(4) .
O4 Cd2 2.368(2) 1_455
O5 H5WA 0.8500 .
O5 H5WB 0.8500 .
C13 C14 1.388(4) .
C13 C15 1.400(4) .
N3 C2 1.315(5) .
N3 C1 1.347(5) .
C9 C8 1.391(4) .
C9 C10 1.402(4) .
N2 C1 1.297(5) .
C2 H2 0.9300 .
C1 H1 0.9300 .
C10 C8 1.387(4) 2_567
C10 C11 1.512(4) .
C8 C10 1.387(4) 2_567
C8 H8 0.9300 .
C14 C15 1.391(4) 2_776
C14 H14 0.9300 .
C15 C14 1.391(4) 2_776
C4 C6 1.374(5) .
C4 C5 1.383(6) .
C4 C3 1.504(6) .
O1W H1WA 0.8499 .
O1W H1WB 0.8500 .
C6 C5 1.379(6) 2_577
C6 H6 0.9300 .
C5 C6 1.379(6) 2_577
C5 H5 0.9300 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
O8 C12 1.246(4) 2_566
