#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/18/7221896.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_7221896
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            'C38 H46 Cd2 N4 O13 S5'
_chemical_formula_weight         1151.94
_chemical_name_systematic
Poly{[(mu4-4,4'-azobenzenedicarboxylate-kO:k2O,O':kO'':k2O'',O''')(mu-4,4'-azobenzenedicarboxylate-k2O,O':k2O'',O''')tetrakis(dimethylsulfoxide)dicadmium(II)]dimethylsulfoxide}
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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           SHELXL97
_audit_update_record
;
2015-07-28 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 107.912(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   31.831(6)
_cell_length_b                   7.884(2)
_cell_length_c                   19.449(4)
_cell_measurement_reflns_used    10985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.67
_cell_volume                     4644.3(18)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1320
_diffrn_reflns_av_unetI/netI     0.1584
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10985
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.663
_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    1.647
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2328
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dimethylsulfoxide'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0695
_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)+(0.0547P)²+8.7623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                2058
_reflns_number_total             3343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01521a1.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7221895--7221899.cif.'
_cod_original_cell_volume        4644(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7221896
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
_atom_site_disorder_group
Cd1 Cd 0.71712(2) 0.21919(10) 0.89358(4) 0.0165(3) Uani 1 1 d . .
O1A O 0.6847(2) 0.1075(10) 0.7740(3) 0.026(2) Uani 1 1 d . .
O2A O 0.6419(2) 0.2564(10) 0.8209(3) 0.030(2) Uani 1 1 d . .
C1A C 0.6476(3) 0.1654(13) 0.7704(5) 0.017(3) Uani 1 1 d . .
C2A C 0.6092(3) 0.1265(14) 0.7069(5) 0.017(2) Uani 1 1 d . .
C3A C 0.5672(3) 0.1836(14) 0.7027(5) 0.026(3) Uani 1 1 d . .
H3A H 0.5632 0.2482 0.7401 0.031 Uiso 1 1 calc R .
C4A C 0.5317(3) 0.1462(15) 0.6442(5) 0.027(3) Uani 1 1 d . .
H4A H 0.5039 0.1842 0.6432 0.032 Uiso 1 1 calc R .
C5A C 0.5360(3) 0.0543(15) 0.5870(5) 0.024(3) Uani 1 1 d . .
C6A C 0.5783(3) -0.0086(14) 0.5900(5) 0.024(3) Uani 1 1 d . .
H6A H 0.5818 -0.0726 0.5520 0.029 Uiso 1 1 calc R .
C7A C 0.6143(3) 0.0256(14) 0.6498(5) 0.019(3) Uani 1 1 d . .
H7A H 0.6419 -0.0180 0.6525 0.022 Uiso 1 1 calc R .
N8A N 0.4958(3) 0.0280(13) 0.5279(5) 0.034(3) Uani 1 1 d . .
O1B O 0.7085(2) 0.3264(10) 0.9999(4) 0.0284(19) Uani 1 1 d . .
O2B O 0.7154(2) 0.3623(10) 1.1148(4) 0.033(2) Uani 1 1 d . .
C1B C 0.6920(3) 0.3546(13) 1.0507(5) 0.014(2) Uani 1 1 d . .
C2B C 0.6441(3) 0.3931(13) 1.0317(5) 0.014(2) Uani 1 1 d . .
C3B C 0.6276(3) 0.4522(14) 1.0863(6) 0.023(3) Uani 1 1 d . .
H3B H 0.6462 0.4667 1.1332 0.028 Uiso 1 1 calc R .
C4B C 0.5824(3) 0.4891(15) 1.0690(6) 0.031(3) Uani 1 1 d . .
H4B H 0.5709 0.5301 1.1044 0.037 Uiso 1 1 calc R .
C5B C 0.5549(3) 0.4645(15) 0.9992(6) 0.025(3) Uani 1 1 d . .
C6B C 0.5714(3) 0.4096(14) 0.9449(6) 0.023(3) Uani 1 1 d . .
H6B H 0.5529 0.3985 0.8977 0.027 Uiso 1 1 calc R .
C7B C 0.6163(3) 0.3711(15) 0.9625(5) 0.025(3) Uani 1 1 d . .
H7B H 0.6275 0.3300 0.9269 0.030 Uiso 1 1 calc R .
N8B N 0.5073(3) 0.4960(12) 0.9743(5) 0.032(3) Uani 1 1 d . .
O1C O 0.7270(2) 0.4950(10) 0.8652(3) 0.030(2) Uani 1 1 d . .
S2C S 0.70412(9) 0.5611(4) 0.78813(14) 0.0262(8) Uani 1 1 d . .
C3C C 0.6553(3) 0.6631(16) 0.7914(6) 0.039(4) Uani 1 1 d . .
H3C1 H 0.6359 0.5812 0.8022 0.058 Uiso 1 1 calc R .
H3C2 H 0.6409 0.7150 0.7456 0.058 Uiso 1 1 calc R .
H3C3 H 0.6626 0.7486 0.8284 0.058 Uiso 1 1 calc R .
C4C C 0.7351(3) 0.7404(15) 0.7807(5) 0.033(3) Uani 1 1 d . .
H4C1 H 0.7367 0.8167 0.8199 0.049 Uiso 1 1 calc R .
H4C2 H 0.7211 0.7966 0.7356 0.049 Uiso 1 1 calc R .
H4C3 H 0.7643 0.7061 0.7824 0.049 Uiso 1 1 calc R .
O1D O 0.6925(2) -0.0320(10) 0.9264(4) 0.0283(19) Uani 1 1 d . .
S2D S 0.67275(12) -0.0525(5) 0.98609(17) 0.0508(11) Uani 1 1 d . .
C3D C 0.6186(4) -0.132(2) 0.9439(8) 0.086(6) Uani 1 1 d . .
H3D1 H 0.6007 -0.0445 0.9150 0.129 Uiso 1 1 calc R .
H3D2 H 0.6058 -0.1681 0.9802 0.129 Uiso 1 1 calc R .
H3D3 H 0.6201 -0.2268 0.9137 0.129 Uiso 1 1 calc R .
C4D C 0.6980(6) -0.2395(19) 1.0311(7) 0.101(7) Uani 1 1 d . .
H4D1 H 0.6925 -0.3319 0.9973 0.152 Uiso 1 1 calc R .
H4D2 H 0.6860 -0.2660 1.0693 0.152 Uiso 1 1 calc R .
H4D3 H 0.7293 -0.2218 1.0509 0.152 Uiso 1 1 calc R .
O1E O 0.5000 0.4457(19) 0.7500 0.078(5) Uani 1 2 d S .
S2E S 0.5179(2) 0.6133(11) 0.7690(4) 0.058(2) Uani 0.50 1 d P -1
C3E C 0.4860(8) 0.730(2) 0.8081(10) 0.134(9) 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'
S S 0.1246 0.1234 '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
O1C Cd1 O1D 166.5(2) . .
O1C Cd1 O2B 92.7(3) . 7_657
O1D Cd1 O2B 100.7(3) . 7_657
O1C Cd1 O1B 86.1(3) . .
O1D Cd1 O1B 85.5(3) . .
O2B Cd1 O1B 122.3(3) 7_657 .
O1C Cd1 O2A 85.9(3) . .
O1D Cd1 O2A 84.5(3) . .
O2B Cd1 O2A 141.2(2) 7_657 .
O1B Cd1 O2A 96.3(2) . .
O1C Cd1 O1A 99.5(2) . .
O1D Cd1 O1A 82.6(3) . .
O2B Cd1 O1A 87.8(2) 7_657 .
O1B Cd1 O1A 149.4(2) . .
O2A Cd1 O1A 54.5(2) . .
O1C Cd1 O1B 99.3(2) . 7_657
O1D Cd1 O1B 88.0(2) . 7_657
O2B Cd1 O1B 52.2(2) 7_657 7_657
O1B Cd1 O1B 71.1(3) . 7_657
O2A Cd1 O1B 165.8(2) . 7_657
O1A Cd1 O1B 136.2(2) . 7_657
O1C Cd1 C1A 94.0(3) . .
O1D Cd1 C1A 81.8(3) . .
O2B Cd1 C1A 114.5(3) 7_657 .
O1B Cd1 C1A 123.2(3) . .
O2A Cd1 C1A 27.6(2) . .
O1A Cd1 C1A 27.0(2) . .
O1B Cd1 C1A 161.4(3) 7_657 .
C1A O1A Cd1 92.1(6) . .
C1A O2A Cd1 91.8(6) . .
O1A C1A O2A 121.4(9) . .
O1A C1A C2A 119.7(9) . .
O2A C1A C2A 118.9(9) . .
O1A C1A Cd1 60.9(5) . .
O2A C1A Cd1 60.6(5) . .
C2A C1A Cd1 176.0(7) . .
C3A C2A C7A 118.4(9) . .
C3A C2A C1A 121.0(9) . .
C7A C2A C1A 120.5(9) . .
C4A C3A C2A 120.9(10) . .
C3A C4A C5A 121.9(10) . .
C4A C5A C6A 118.7(9) . .
C4A C5A N8A 116.0(9) . .
C6A C5A N8A 125.3(10) . .
C7A C6A C5A 119.7(10) . .
C6A C7A C2A 120.3(9) . .
N8A N8A C5A 111.2(11) 5_656 .
C1B O1B Cd1 160.5(7) . .
C1B O1B Cd1 84.3(6) . 7_657
Cd1 O1B Cd1 108.9(3) . 7_657
C1B O2B Cd1 101.6(6) . 7_657
O2B C1B O1B 121.5(9) . .
O2B C1B C2B 119.6(9) . .
O1B C1B C2B 118.7(9) . .
C7B C2B C3B 120.3(9) . .
C7B C2B C1B 121.3(9) . .
C3B C2B C1B 118.4(9) . .
C2B C3B C4B 118.9(10) . .
C5B C4B C3B 119.9(10) . .
C6B C5B C4B 121.2(10) . .
C6B C5B N8B 113.5(9) . .
C4B C5B N8B 125.3(9) . .
C5B C6B C7B 118.7(10) . .
C2B C7B C6B 120.9(9) . .
N8B N8B C5B 110.6(11) 5_667 .
S2C O1C Cd1 119.8(4) . .
O1C S2C C4C 104.1(5) . .
O1C S2C C3C 106.0(5) . .
C4C S2C C3C 99.1(6) . .
S2D O1D Cd1 125.0(4) . .
O1D S2D C4D 103.8(7) . .
O1D S2D C3D 105.0(6) . .
C4D S2D C3D 99.3(8) . .
S2E O1E S2E 47.1(7) . 2_656
O1E S2E C3E 111.3(9) . .
O1E S2E C3E 110.3(8) . 2_656
C3E S2E C3E 101.8(13) . 2_656
S2E C3E S2E 39.1(6) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1C 2.288(8) .
Cd1 O1D 2.292(7) .
Cd1 O2B 2.294(7) 7_657
Cd1 O1B 2.327(7) .
Cd1 O2A 2.396(6) .
Cd1 O1A 2.403(7) .
Cd1 O1B 2.647(7) 7_657
Cd1 C1A 2.748(10) .
O1A C1A 1.249(11) .
O2A C1A 1.273(11) .
C1A C2A 1.479(13) .
C2A C3A 1.388(13) .
C2A C7A 1.415(13) .
C3A C4A 1.366(14) .
C4A C5A 1.369(14) .
C5A C6A 1.420(14) .
C5A N8A 1.447(13) .
C6A C7A 1.385(13) .
N8A N8A 1.273(16) 5_656
O1B C1B 1.273(11) .
O1B Cd1 2.647(7) 7_657
O2B C1B 1.242(11) .
O2B Cd1 2.294(7) 7_657
C1B C2B 1.485(12) .
C2B C7B 1.375(13) .
C2B C3B 1.401(13) .
C3B C4B 1.402(13) .
C4B C5B 1.385(14) .
C5B C6B 1.384(13) .
C5B N8B 1.463(12) .
C6B C7B 1.398(13) .
N8B N8B 1.225(15) 5_667
O1C S2C 1.543(7) .
S2C C4C 1.755(11) .
S2C C3C 1.768(10) .
O1D S2D 1.488(7) .
S2D C4D 1.776(15) .
S2D C3D 1.780(13) .
O1E S2E 1.442(14) .
O1E S2E 1.442(14) 2_656
S2E C3E 1.712(18) .
S2E C3E 1.729(18) 2_656
C3E S2E 1.729(18) 2_656
