#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:31:29 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180398 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/67/7206746.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_7206746
loop_
_publ_author_name
'Meng, Miao'
'Zhong, Di-Chang'
'Lu, Tong-Bu'
_publ_section_title
;
 Three porous metal--organic frameworks based on an
 azobenzenetricarboxylate ligand: synthesis, structures, and magnetic
 properties
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6794
_journal_paper_doi               10.1039/c1ce05817g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C34 H47 Cd3 N5 O25'
_chemical_formula_weight         1262.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 119.292(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.0321(4)
_cell_length_b                   7.14890(10)
_cell_length_c                   18.7460(4)
_cell_measurement_reflns_used    682
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      62.67
_cell_measurement_theta_min      2.7
_cell_volume                     2224.43(10)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6037
_diffrn_reflns_theta_full        62.67
_diffrn_reflns_theta_max         62.67
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.233
_exptl_absorpt_correction_T_max  0.2450
_exptl_absorpt_correction_T_min  0.1431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (SHELDRICK, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+14.8327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2958
_reflns_number_total             3007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05817g.txt
_cod_data_source_block           exp_13084
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_original_sg_symbol_H-M      c2
_cod_database_code               7206746
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.65256(2) 0.73880(7) 0.87447(3) 0.01758(14) Uani 1 1 d .
Cd2 Cd 0.5000 0.40075(9) 0.0000 0.01888(18) Uani 1 2 d S
C1 C 0.7403(4) 0.5703(10) 0.8110(4) 0.0174(14) Uani 1 1 d .
C2 C 0.7858(4) 0.5102(10) 0.7685(4) 0.0144(14) Uani 1 1 d .
C3 C 0.8674(4) 0.4665(9) 0.8109(4) 0.0147(14) Uani 1 1 d .
H3 H 0.8944 0.4678 0.8678 0.018 Uiso 1 1 calc R
C4 C 0.9094(4) 0.4211(11) 0.7702(4) 0.0165(13) Uani 1 1 d .
C5 C 0.9971(4) 0.3699(10) 0.8141(4) 0.0164(14) Uani 1 1 d .
C6 C 0.8689(4) 0.4190(11) 0.6841(4) 0.0178(14) Uani 1 1 d .
H6 H 0.8964 0.3886 0.6562 0.021 Uiso 1 1 calc R
C7 C 0.7875(4) 0.4628(10) 0.6414(4) 0.0191(15) Uani 1 1 d .
C8 C 0.7451(4) 0.5071(11) 0.6829(5) 0.0217(17) Uani 1 1 d .
H8 H 0.6903 0.5342 0.6538 0.026 Uiso 1 1 calc R
C9 C 0.7356(4) 0.4664(10) 0.4312(4) 0.0200(16) Uani 1 1 d .
C10 C 0.7787(5) 0.4937(12) 0.3910(4) 0.0252(17) Uani 1 1 d .
H10 H 0.8340 0.5140 0.4206 0.030 Uiso 1 1 calc R
C11 C 0.7397(4) 0.4911(11) 0.3062(4) 0.0219(16) Uani 1 1 d .
H11 H 0.7689 0.5134 0.2792 0.026 Uiso 1 1 calc R
C12 C 0.6572(4) 0.4553(10) 0.2612(4) 0.0190(15) Uani 1 1 d .
C13 C 0.6148(4) 0.4439(10) 0.1703(4) 0.0187(15) Uani 1 1 d .
C14 C 0.6143(4) 0.4261(13) 0.3038(4) 0.0273(17) Uani 1 1 d .
H14 H 0.5590 0.4057 0.2747 0.033 Uiso 1 1 calc R
C15 C 0.6533(4) 0.4275(13) 0.3878(4) 0.0264(17) Uani 1 1 d .
H15 H 0.6250 0.4027 0.4155 0.032 Uiso 1 1 calc R
N1 N 0.7410(4) 0.4645(9) 0.5544(4) 0.0215(14) Uani 1 1 d .
N2 N 0.7819(4) 0.4697(9) 0.5191(4) 0.0222(13) Uani 1 1 d .
O1 O 0.7748(3) 0.5639(7) 0.8887(3) 0.0175(10) Uani 1 1 d .
O2 O 0.6699(3) 0.6242(8) 0.7688(3) 0.0276(13) Uani 1 1 d .
O3 O 1.0379(3) 0.3826(8) 0.8920(3) 0.0215(11) Uani 1 1 d .
O4 O 1.0283(3) 0.3136(8) 0.7731(3) 0.0290(13) Uani 1 1 d .
O5 O 0.6527(3) 0.4550(8) 0.1317(3) 0.0266(13) Uani 1 1 d .
O6 O 0.5385(3) 0.4204(9) 0.1332(3) 0.0244(11) Uani 1 1 d .
O7 O 0.7085(3) 1.0182(8) 0.8643(3) 0.0241(11) Uani 1 1 d .
O8 O 0.7313(3) 0.7782(8) 1.0134(3) 0.0257(12) Uani 1 1 d .
O9 O 0.6064(3) 0.4478(8) 0.8819(4) 0.0331(13) Uani 1 1 d .
O10 O 0.5000 0.7145(13) 0.0000 0.045(2) Uani 1 2 d S
O11 O 0.4154(3) 0.1887(8) 0.0089(3) 0.0326(14) Uani 1 1 d .
O1W O 0.6007(4) 0.2276(12) 0.7411(4) 0.0567(17) Uani 1 1 d .
C16 C 0.5000 0.428(3) 0.5000 0.132(4) Uani 1 2 d SDU
C17 C 0.4850(12) 0.737(3) 0.4263(5) 0.132(4) Uani 1 1 d DU
N3 N 0.5000 0.620(3) 0.5000 0.132(4) Uani 1 2 d SD
O12 O 0.4840(17) 0.328(4) 0.4386(14) 0.132(4) Uani 0.50 1 d PD
O13 O 0.489(2) 0.929(11) 0.423(2) 0.115(8) Uani 0.20 1 d PD
C18 C 0.5000 1.007(5) 0.5000 0.115(8) Uani 1 2 d SD
O13' O 0.5282(16) 1.053(8) 0.420(2) 0.115(8) Uani 0.30 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
O4 Cd1 O9 89.5(2) 3_455 .
O4 Cd1 O8 139.32(17) 3_455 .
O9 Cd1 O8 95.7(2) . .
O4 Cd1 O2 83.84(17) 3_455 .
O9 Cd1 O2 87.1(2) . .
O8 Cd1 O2 136.60(17) . .
O4 Cd1 O7 93.5(2) 3_455 .
O9 Cd1 O7 174.27(19) . .
O8 Cd1 O7 85.20(19) . .
O2 Cd1 O7 88.3(2) . .
O4 Cd1 O1 137.28(16) 3_455 .
O9 Cd1 O1 84.57(18) . .
O8 Cd1 O1 83.40(16) . .
O2 Cd1 O1 53.68(15) . .
O7 Cd1 O1 89.92(17) . .
O4 Cd1 O3 53.72(16) 3_455 3_455
O9 Cd1 O3 88.88(19) . 3_455
O8 Cd1 O3 85.98(16) . 3_455
O2 Cd1 O3 137.41(16) . 3_455
O7 Cd1 O3 96.83(18) . 3_455
O1 Cd1 O3 166.90(14) . 3_455
O6 Cd2 O6 172.8(3) . 2_655
O6 Cd2 O10 86.39(16) . .
O6 Cd2 O10 86.39(16) 2_655 .
O6 Cd2 O11 79.48(19) . .
O6 Cd2 O11 105.46(19) 2_655 .
O10 Cd2 O11 131.77(16) . .
O6 Cd2 O11 105.46(19) . 2_655
O6 Cd2 O11 79.48(19) 2_655 2_655
O10 Cd2 O11 131.77(16) . 2_655
O11 Cd2 O11 96.5(3) . 2_655
O2 C1 O1 122.3(6) . .
O2 C1 C2 118.4(6) . .
O1 C1 C2 119.4(6) . .
C3 C2 C8 119.3(6) . .
C3 C2 C1 122.3(6) . .
C8 C2 C1 118.3(6) . .
C4 C3 C2 121.4(6) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C6 119.6(6) . .
C3 C4 C5 122.7(6) . .
C6 C4 C5 117.6(6) . .
O4 C5 O3 121.4(6) . .
O4 C5 C4 118.6(6) . .
O3 C5 C4 120.0(6) . .
C7 C6 C4 119.3(6) . .
C7 C6 H6 120.3 . .
C4 C6 H6 120.3 . .
C6 C7 C8 120.8(6) . .
C6 C7 N1 123.7(6) . .
C8 C7 N1 115.4(6) . .
C2 C8 C7 119.5(6) . .
C2 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C10 C9 C15 120.6(7) . .
C10 C9 N2 115.5(6) . .
C15 C9 N2 123.8(6) . .
C9 C10 C11 120.0(7) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 120.5(7) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C14 118.5(6) . .
C11 C12 C13 121.5(6) . .
C14 C12 C13 120.0(6) . .
O5 C13 O6 121.1(6) . .
O5 C13 C12 121.1(6) . .
O6 C13 C12 117.8(6) . .
C15 C14 C12 120.7(7) . .
C15 C14 H14 119.7 . .
C12 C14 H14 119.7 . .
C14 C15 C9 119.6(7) . .
C14 C15 H15 120.2 . .
C9 C15 H15 120.2 . .
N2 N1 C7 114.2(6) . .
N1 N2 C9 114.6(6) . .
C1 O1 Cd1 85.9(4) . .
C1 O2 Cd1 97.2(4) . .
C5 O3 Cd1 84.5(4) . 3_545
C5 O4 Cd1 100.2(4) . 3_545
C13 O6 Cd2 106.3(4) . .
O12 C16 O12 111(4) . 2_656
O12 C16 N3 124.5(18) . .
O12 C16 N3 124.5(18) 2_656 .
C16 N3 C17 123.4(6) . 2_656
C16 N3 C17 123.4(6) . .
C17 N3 C17 113.3(13) 2_656 .
O13 C18 O13 135(7) . 2_656
O13 C18 O13' 155(3) . 2_656
O13 C18 O13' 40(3) 2_656 2_656
O13 C18 O13' 40(3) . .
O13 C18 O13' 155(3) 2_656 .
O13' C18 O13' 160(4) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.256(5) 3_455
Cd1 O9 2.289(6) .
Cd1 O8 2.299(5) .
Cd1 O2 2.312(5) .
Cd1 O7 2.315(5) .
Cd1 O1 2.537(5) .
Cd1 O3 2.575(5) 3_455
Cd2 O6 2.236(4) .
Cd2 O6 2.236(4) 2_655
Cd2 O10 2.243(9) .
Cd2 O11 2.275(5) .
Cd2 O11 2.275(5) 2_655
C1 O2 1.238(8) .
C1 O1 1.273(8) .
C1 C2 1.498(9) .
C2 C3 1.391(9) .
C2 C8 1.399(10) .
C3 C4 1.387(9) .
C3 H3 0.9300 .
C4 C6 1.407(9) .
C4 C5 1.501(9) .
C5 O4 1.245(8) .
C5 O3 1.279(8) .
C6 C7 1.388(10) .
C6 H6 0.9300 .
C7 C8 1.405(10) .
C7 N1 1.425(9) .
C8 H8 0.9300 .
C9 C10 1.373(11) .
C9 C15 1.394(11) .
C9 N2 1.438(9) .
C10 C11 1.387(10) .
C10 H10 0.9300 .
C11 C12 1.396(10) .
C11 H11 0.9300 .
C12 C14 1.409(10) .
C12 C13 1.488(9) .
C13 O5 1.250(8) .
C13 O6 1.278(9) .
C14 C15 1.374(10) .
C14 H14 0.9300 .
C15 H15 0.9300 .
N1 N2 1.245(8) .
O3 Cd1 2.575(5) 3_545
O4 Cd1 2.257(5) 3_545
C16 O12 1.257(10) .
C16 O12 1.257(10) 2_656
C16 N3 1.374(10) .
C17 N3 1.517(10) .
N3 C17 1.517(10) 2_656
O13 C18 1.456(10) .
C18 O13 1.456(10) 2_656
C18 O13' 1.85(4) 2_656
C18 O13' 1.85(4) .
