#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:09:07 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171088 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/18/7221897.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_7221897
loop_
_publ_author_name
'Fernández, Belén'
'Seco, José Manuel'
'Cepeda, Javier'
'Calahorro, Antonio J.'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Tuning the porosity through interpenetration of
 azobenzene-4,4′-dicarboxylate-based metal--organic frameworks
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7636
_journal_paper_doi               10.1039/C5CE01521A
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H38 Cd3 N8 O14'
_chemical_formula_structural     'C48 H38 Cd3 N8 O14'
_chemical_formula_sum            'C48 H38 Cd3 N8 O14'
_chemical_formula_weight         1288.09
_chemical_name_systematic
Poly{[tris(mu4-4,4'-azobenzenedicarboxylate-kO:kO,O':kO'':kO'',O''')bis(dimethylformamide)tricadmium(II)]}
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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           SHELXL97
_audit_update_record
;
2015-07-28 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                95.683(2)
_cell_angle_beta                 96.940(2)
_cell_angle_gamma                96.596(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7515(7)
_cell_length_b                   10.7424(7)
_cell_length_c                   11.0098(8)
_cell_measurement_reflns_used    15005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.50
_cell_volume                     1245.68(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       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  0.0259
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15005
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             638
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dimethylformamide'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0176
_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)+(0.0158P)²+1.3588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                3373
_reflns_number_total             3575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01521a1.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
'Adding full bibliography for 7221895--7221899.cif.'
_cod_original_cell_volume        1245.7(2)
_cod_database_code               7221897
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 0.5000 0.5000 0.5000 0.00616(7) Uani 1 2 d S
Cd2 Cd 0.294769(14) 0.286100(14) 0.300824(14) 0.00871(6) Uani 1 1 d .
O1A O 0.64772(14) 0.66367(14) 0.47099(14) 0.0117(3) Uani 1 1 d .
O2A O 0.64652(15) 0.85425(14) 0.56808(14) 0.0151(4) Uani 1 1 d .
C1A C 0.6345(2) 0.7797(2) 0.4706(2) 0.0109(5) Uani 1 1 d .
C2A C 0.6084(2) 0.8298(2) 0.3488(2) 0.0129(5) Uani 1 1 d .
C3A C 0.6301(2) 0.7603(2) 0.2416(2) 0.0175(5) Uani 1 1 d .
H3A H 0.6574 0.6815 0.2452 0.021 Uiso 1 1 calc R
C4A C 0.6112(3) 0.8083(2) 0.1293(2) 0.0217(6) Uani 1 1 d .
H4A H 0.6307 0.7647 0.0582 0.026 Uiso 1 1 calc R
C5A C 0.5626(2) 0.9225(2) 0.1244(2) 0.0205(6) Uani 1 1 d .
C6A C 0.5401(3) 0.9925(2) 0.2311(2) 0.0217(6) Uani 1 1 d .
H6A H 0.5083 1.0691 0.2269 0.026 Uiso 1 1 calc R
C7A C 0.5657(2) 0.9468(2) 0.3432(2) 0.0183(5) Uani 1 1 d .
H7A H 0.5544 0.9945 0.4153 0.022 Uiso 1 1 calc R
N8A N 0.5427(2) 0.9643(2) 0.00452(19) 0.0246(5) Uani 1 1 d .
O1B O 0.34930(14) 0.54719(14) 0.35811(14) 0.0127(3) Uani 1 1 d .
O2B O 0.16356(15) 0.42587(14) 0.32974(15) 0.0153(4) Uani 1 1 d .
C1B C 0.2308(2) 0.5316(2) 0.3587(2) 0.0113(5) Uani 1 1 d .
C2B C 0.1656(2) 0.6429(2) 0.3943(2) 0.0125(5) Uani 1 1 d .
C3B C 0.2309(2) 0.7644(2) 0.4112(2) 0.0181(5) Uani 1 1 d .
H3B H 0.3158 0.7765 0.4008 0.022 Uiso 1 1 calc R
C4B C 0.1701(2) 0.8671(2) 0.4435(2) 0.0210(6) Uani 1 1 d .
H4B H 0.2132 0.9483 0.4533 0.025 Uiso 1 1 calc R
C5B C 0.0432(2) 0.8472(2) 0.4613(2) 0.0191(6) Uani 1 1 d .
C6B C -0.0220(2) 0.7266(2) 0.4461(2) 0.0206(6) Uani 1 1 d .
H6B H -0.1062 0.7141 0.4590 0.025 Uiso 1 1 calc R
C7B C 0.0392(2) 0.6252(2) 0.4117(2) 0.0165(5) Uani 1 1 d .
H7B H -0.0047 0.5442 0.4000 0.020 Uiso 1 1 calc R
N8B N -0.0299(2) 0.94608(19) 0.4945(2) 0.0234(5) Uani 1 1 d .
O1C O 0.55697(15) 0.36346(14) 0.35180(14) 0.0143(4) Uani 1 1 d .
O2C O 0.43107(15) 0.32110(16) 0.17250(15) 0.0179(4) Uani 1 1 d .
C1C C 0.5382(2) 0.3549(2) 0.2360(2) 0.0128(5) Uani 1 1 d .
C2C C 0.6487(2) 0.3848(2) 0.1680(2) 0.0164(5) Uani 1 1 d .
C3C C 0.7711(2) 0.3886(3) 0.2261(2) 0.0263(6) Uani 1 1 d .
H3C H 0.7853 0.3708 0.3072 0.032 Uiso 1 1 calc R
C4C C 0.8725(2) 0.4193(3) 0.1628(3) 0.0325(7) Uani 1 1 d .
H4C H 0.9548 0.4202 0.2006 0.039 Uiso 1 1 calc R
C5C C 0.8500(3) 0.4487(3) 0.0426(2) 0.0283(7) Uani 1 1 d .
C6C C 0.7282(3) 0.4422(3) -0.0166(3) 0.0341(7) Uani 1 1 d .
H6C H 0.7139 0.4597 -0.0978 0.041 Uiso 1 1 calc R
C7C C 0.6278(3) 0.4094(3) 0.0461(2) 0.0268(6) Uani 1 1 d .
H7C H 0.5456 0.4037 0.0065 0.032 Uiso 1 1 calc R
N8C N 0.9479(2) 0.4860(3) -0.0303(2) 0.0352(6) Uani 1 1 d .
O1D O 0.14136(17) 0.14672(17) 0.19529(17) 0.0288(4) Uani 1 1 d .
C2D C 0.1361(3) 0.0308(3) 0.1740(3) 0.0370(8) Uani 1 1 d .
H2D H 0.2186 -0.0144 0.1736 0.044 Uiso 1 1 d .
N3D N 0.0277(3) -0.0464(3) 0.1539(3) 0.0555(9) Uani 1 1 d .
C4D C -0.0922(4) 0.0022(5) 0.1664(4) 0.0752(14) Uani 1 1 d .
H4D1 H -0.0771 0.0921 0.1872 0.113 Uiso 1 1 calc R
H4D2 H -0.1308 -0.0358 0.2302 0.113 Uiso 1 1 calc R
H4D3 H -0.1474 -0.0177 0.0899 0.113 Uiso 1 1 calc R
C5D C 0.0251(6) -0.1818(3) 0.1207(4) 0.101(2) Uani 1 1 d .
H5D1 H 0.1099 -0.2015 0.1202 0.151 Uiso 1 1 calc R
H5D2 H -0.0219 -0.2059 0.0404 0.151 Uiso 1 1 calc R
H5D3 H -0.0144 -0.2270 0.1798 0.151 Uiso 1 1 calc 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'
Cd Cd -0.8075 1.2024 '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'
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
O1B Cd1 O1B 180.0 2_666 .
O1B Cd1 O1C 91.74(6) 2_666 .
O1B Cd1 O1C 88.26(6) . .
O1B Cd1 O1C 88.26(6) 2_666 2_666
O1B Cd1 O1C 91.74(6) . 2_666
O1C Cd1 O1C 180.0 . 2_666
O1B Cd1 O1A 85.32(5) 2_666 .
O1B Cd1 O1A 94.68(5) . .
O1C Cd1 O1A 94.02(6) . .
O1C Cd1 O1A 85.98(6) 2_666 .
O1B Cd1 O1A 94.68(5) 2_666 2_666
O1B Cd1 O1A 85.32(5) . 2_666
O1C Cd1 O1A 85.98(6) . 2_666
O1C Cd1 O1A 94.02(6) 2_666 2_666
O1A Cd1 O1A 180.0 . 2_666
O1B Cd1 Cd2 54.56(4) 2_666 2_666
O1B Cd1 Cd2 125.44(4) . 2_666
O1C Cd1 Cd2 124.82(4) . 2_666
O1C Cd1 Cd2 55.18(4) 2_666 2_666
O1A Cd1 Cd2 47.23(4) . 2_666
O1A Cd1 Cd2 132.77(4) 2_666 2_666
O1B Cd1 Cd2 125.44(4) 2_666 .
O1B Cd1 Cd2 54.56(4) . .
O1C Cd1 Cd2 55.18(4) . .
O1C Cd1 Cd2 124.82(4) 2_666 .
O1A Cd1 Cd2 132.77(4) . .
O1A Cd1 Cd2 47.23(4) 2_666 .
Cd2 Cd1 Cd2 180.000(4) 2_666 .
O2C Cd2 O2B 117.83(6) . .
O2C Cd2 O1D 105.02(7) . .
O2B Cd2 O1D 91.92(6) . .
O2C Cd2 O2A 112.07(6) . 2_666
O2B Cd2 O2A 126.67(6) . 2_666
O1D Cd2 O2A 92.50(6) . 2_666
O2C Cd2 O1A 122.25(5) . 2_666
O2B Cd2 O1A 82.36(5) . 2_666
O1D Cd2 O1A 129.22(6) . 2_666
O2A Cd2 O1A 54.99(5) 2_666 2_666
O2C Cd2 C1A 121.74(6) . 2_666
O2B Cd2 C1A 104.79(6) . 2_666
O1D Cd2 C1A 111.55(7) . 2_666
O2A Cd2 C1A 27.30(6) 2_666 2_666
O1A Cd2 C1A 27.72(6) 2_666 2_666
O2C Cd2 Cd1 84.25(4) . .
O2B Cd2 Cd1 82.98(4) . .
O1D Cd2 Cd1 170.70(5) . .
O2A Cd2 Cd1 84.41(4) 2_666 .
O1A Cd2 Cd1 42.51(3) 2_666 .
C1A Cd2 Cd1 62.71(5) 2_666 .
C1A O1A Cd1 128.02(13) . .
C1A O1A Cd2 85.91(13) . 2_666
Cd1 O1A Cd2 90.26(5) . 2_666
C1A O2A Cd2 96.61(13) . 2_666
O2A C1A O1A 122.3(2) . .
O2A C1A C2A 119.17(19) . .
O1A C1A C2A 118.4(2) . .
O2A C1A Cd2 56.09(11) . 2_666
O1A C1A Cd2 66.37(11) . 2_666
C2A C1A Cd2 172.76(15) . 2_666
C7A C2A C3A 119.9(2) . .
C7A C2A C1A 120.2(2) . .
C3A C2A C1A 119.8(2) . .
C4A C3A C2A 120.2(2) . .
C3A C4A C5A 119.1(2) . .
C4A C5A C6A 121.0(2) . .
C4A C5A N8A 115.8(2) . .
C6A C5A N8A 123.1(2) . .
C7A C6A C5A 119.2(2) . .
C6A C7A C2A 120.4(2) . .
N8A N8A C5A 112.5(3) 2_675 .
C1B O1B Cd1 127.82(13) . .
C1B O2B Cd2 106.49(14) . .
O2B C1B O1B 123.2(2) . .
O2B C1B C2B 117.7(2) . .
O1B C1B C2B 119.1(2) . .
C7B C2B C3B 119.6(2) . .
C7B C2B C1B 119.9(2) . .
C3B C2B C1B 120.5(2) . .
C4B C3B C2B 120.3(2) . .
C3B C4B C5B 119.2(2) . .
C6B C5B C4B 120.8(2) . .
C6B C5B N8B 114.9(2) . .
C4B C5B N8B 124.3(2) . .
C7B C6B C5B 119.4(2) . .
C6B C7B C2B 120.6(2) . .
N8B N8B C5B 113.8(3) 2_576 .
C1C O1C Cd1 132.13(14) . .
C1C O2C Cd2 107.33(14) . .
O1C C1C O2C 123.9(2) . .
O1C C1C C2C 118.6(2) . .
O2C C1C C2C 117.5(2) . .
C3C C2C C7C 120.0(2) . .
C3C C2C C1C 120.4(2) . .
C7C C2C C1C 119.6(2) . .
C2C C3C C4C 119.8(2) . .
C3C C4C C5C 119.5(2) . .
C6C C5C C4C 120.9(2) . .
C6C C5C N8C 114.9(2) . .
C4C C5C N8C 124.3(2) . .
C7C C6C C5C 119.2(3) . .
C6C C7C C2C 120.5(2) . .
N8C N8C C5C 113.3(3) 2_765 .
C2D O1D Cd2 129.58(18) . .
O1D C2D N3D 123.0(3) . .
C2D N3D C5D 121.3(4) . .
C2D N3D C4D 120.7(3) . .
C5D N3D C4D 118.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1B 2.2487(15) 2_666
Cd1 O1B 2.2487(15) .
Cd1 O1C 2.2722(15) .
Cd1 O1C 2.2722(15) 2_666
Cd1 O1A 2.3039(15) .
Cd1 O1A 2.3039(15) 2_666
Cd1 Cd2 3.4096(2) 2_666
Cd1 Cd2 3.4096(2) .
Cd2 O2C 2.1826(16) .
Cd2 O2B 2.2014(15) .
Cd2 O1D 2.2220(17) .
Cd2 O2A 2.2769(15) 2_666
Cd2 O1A 2.5030(15) 2_666
Cd2 C1A 2.725(2) 2_666
O1A C1A 1.271(3) .
O1A Cd2 2.5030(15) 2_666
O2A C1A 1.258(3) .
O2A Cd2 2.2769(15) 2_666
C1A C2A 1.500(3) .
C1A Cd2 2.725(2) 2_666
C2A C7A 1.391(3) .
C2A C3A 1.393(3) .
C3A C4A 1.388(3) .
C4A C5A 1.391(4) .
C5A C6A 1.392(4) .
C5A N8A 1.435(3) .
C6A C7A 1.382(3) .
N8A N8A 1.262(4) 2_675
O1B C1B 1.267(3) .
O2B C1B 1.264(3) .
C1B C2B 1.497(3) .
C2B C7B 1.389(3) .
C2B C3B 1.393(3) .
C3B C4B 1.384(3) .
C4B C5B 1.397(4) .
C5B C6B 1.385(4) .
C5B N8B 1.437(3) .
C6B C7B 1.381(3) .
N8B N8B 1.246(4) 2_576
O1C C1C 1.259(3) .
O2C C1C 1.268(3) .
C1C C2C 1.500(3) .
C2C C3C 1.386(4) .
C2C C7C 1.390(4) .
C3C C4C 1.388(4) .
C4C C5C 1.390(4) .
C5C C6C 1.382(4) .
C5C N8C 1.444(3) .
C6C C7C 1.381(4) .
N8C N8C 1.222(5) 2_765
O1D C2D 1.238(3) .
C2D N3D 1.331(4) .
N3D C5D 1.460(5) .
N3D C4D 1.462(5) .
