#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:27:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180040 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/34/7033461.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_7033461
loop_
_publ_author_name
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Xinzheng'
'Zhao, Xian'
'Zhang, Xiutang'
_publ_section_title
;
 Structural diversities and related properties of four coordination
 polymers synthesized from original ligand of
 3,3',5,5'-azobenzenetetracarboxylic acid.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2380
_journal_page_last               2389
_journal_paper_doi               10.1039/c4dt03076a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C48 H36 Cd3 N8 O20'
_chemical_formula_weight         1382.05
_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
_audit_update_record
;
2014-11-24 deposited with the CCDC.
2014-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                111.595(3)
_cell_angle_beta                 104.229(3)
_cell_angle_gamma                92.999(3)
_cell_formula_units_Z            1
_cell_length_a                   9.973(2)
_cell_length_b                   10.452(2)
_cell_length_c                   12.671(3)
_cell_measurement_reflns_used    2573
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.76
_cell_volume                     1175.4(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0329
_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)+(0.0503P)²+0.6115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                3410
_reflns_number_total             4083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03076a2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033459--7033462.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033461
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.01912(12) Uani 1 2 d S . .
Cd2 Cd 0.54407(3) -0.17579(3) -0.26441(3) 0.02206(11) Uani 1 1 d . . .
O1 O 0.6391(3) 0.7190(3) 0.5884(3) 0.0264(7) Uani 1 1 d . . .
O4 O 1.3179(3) 0.6197(4) 0.5127(3) 0.0393(8) Uani 1 1 d . . .
O2 O 0.8206(3) 0.8432(4) 0.7402(3) 0.0424(9) Uani 1 1 d . . .
O3 O 1.3088(3) 0.7834(4) 0.6813(3) 0.0434(9) Uani 1 1 d . . .
O7 O 0.5300(4) 0.4936(3) -0.3218(3) 0.0392(8) Uani 1 1 d . . .
O6 O 0.5825(4) 0.0366(3) -0.1074(3) 0.0445(9) Uani 1 1 d . . .
O5 O 0.5440(5) 0.0451(3) -0.2811(3) 0.0503(10) Uani 1 1 d . . .
O8 O 0.5838(4) 0.6929(3) -0.1621(3) 0.0411(9) Uani 1 1 d . . .
N1 N 0.8290(4) 0.4984(4) 0.2389(3) 0.0270(8) Uani 1 1 d . . .
N2 N 0.7518(4) 0.5555(4) 0.1821(3) 0.0257(8) Uani 1 1 d . A .
C11 C 1.0949(4) 0.6728(4) 0.5315(4) 0.0224(9) Uani 1 1 d . A .
C12 C 0.6581(5) 0.3296(5) 0.0072(4) 0.0275(10) Uani 1 1 d . A .
H12 H 0.6785 0.2793 0.0547 0.033 Uiso 1 1 calc R . .
C13 C 1.0092(4) 0.7280(4) 0.6047(4) 0.0224(9) Uani 1 1 d . . .
H13 H 1.0491 0.7774 0.6856 0.027 Uiso 1 1 calc R . .
C14 C 0.5675(4) 0.5627(5) -0.2126(4) 0.0259(10) Uani 1 1 d . . .
C15 C 0.7716(4) 0.7613(4) 0.6353(4) 0.0245(9) Uani 1 1 d . . .
C16 C 0.5976(5) 0.2619(4) -0.1133(4) 0.0266(10) Uani 1 1 d . . .
C17 C 0.5966(5) 0.4823(4) -0.1336(4) 0.0241(9) Uani 1 1 d . . .
C18 C 0.5681(5) 0.3371(4) -0.1838(4) 0.0280(10) Uani 1 1 d . . .
H18 H 0.5291 0.2904 -0.2652 0.034 Uiso 1 1 calc R . .
C19 C 0.8055(4) 0.6401(4) 0.4346(4) 0.0221(9) Uani 1 1 d . . .
H19 H 0.7097 0.6325 0.4014 0.026 Uiso 1 1 calc R A .
C20 C 1.2526(5) 0.6921(5) 0.5791(4) 0.0268(10) Uani 1 1 d . . .
C21 C 1.0330(5) 0.5953(4) 0.4112(4) 0.0243(9) Uani 1 1 d . . .
H21 H 1.0876 0.5518 0.3627 0.029 Uiso 1 1 calc R A .
C22 C 0.6562(4) 0.5505(4) -0.0119(4) 0.0245(9) Uani 1 1 d . A .
H22 H 0.6743 0.6473 0.0228 0.029 Uiso 1 1 calc R . .
N3 N 0.9487(5) 0.8719(5) 0.1141(4) 0.0480(12) Uani 1 1 d . . .
C24 C 0.8649(4) 0.7091(4) 0.5565(4) 0.0227(9) Uani 1 1 d . A .
C25 C 0.8894(4) 0.5833(4) 0.3638(3) 0.0205(9) Uani 1 1 d . A .
C26 C 0.6883(4) 0.4752(4) 0.0569(4) 0.0228(9) Uani 1 1 d . . .
C27 C 0.5713(5) 0.1042(5) -0.1708(4) 0.0288(10) Uani 1 1 d . . .
N4 N 0.8012(5) 0.9684(5) 0.2035(5) 0.0615(15) Uani 1 1 d . . .
H4 H 0.7593 1.0008 0.2573 0.074 Uiso 1 1 calc R . .
C29 C 0.9180(7) 0.9126(6) 0.2158(5) 0.0534(16) Uani 1 1 d . . .
C30 C 0.9553(6) 0.5688(7) -0.0727(6) 0.0578(16) Uani 1 1 d . . .
H30 H 0.9238 0.6149 -0.1223 0.069 Uiso 1 1 calc R . .
C31 C 1.0315(6) 0.6462(6) 0.0448(6) 0.0537(16) Uani 1 1 d . . .
C32 C 0.8482(7) 0.9054(6) 0.0345(6) 0.0570(16) Uani 1 1 d . . .
H32 H 0.8448 0.8884 -0.0435 0.068 Uiso 1 1 calc R . .
C33 C 1.0647(7) 0.8014(6) 0.0899(7) 0.0688(19) Uani 1 1 d . . .
H33A H 1.1420 0.8346 0.1620 0.083 Uiso 1 1 calc R . .
H33B H 1.0954 0.8258 0.0318 0.083 Uiso 1 1 calc R . .
C34 C 0.7584(7) 0.9661(6) 0.0912(6) 0.0615(18) Uani 1 1 d . . .
H34 H 0.6809 1.0007 0.0604 0.074 Uiso 1 1 calc R . .
C35 C 0.9975(10) 0.9037(8) 0.3273(6) 0.094(3) Uani 1 1 d . . .
H35A H 1.0364 0.8187 0.3096 0.141 Uiso 1 1 calc R . .
H35B H 0.9360 0.9050 0.3751 0.141 Uiso 1 1 calc R . .
H35C H 1.0719 0.9818 0.3697 0.141 Uiso 1 1 calc R . .
C36 C 0.9256(6) 0.4240(6) -0.1176(6) 0.0551(16) Uani 1 1 d . . .
H36 H 0.8766 0.3743 -0.1968 0.066 Uiso 1 1 calc R . .
O9 O 0.8656(11) 0.3762(11) 0.2027(9) 0.076(4) Uiso 0.480(10) 1 d P A 1
O10 O 0.7461(12) 0.6830(12) 0.2187(9) 0.092(4) Uiso 0.520(10) 1 d P A 2
O11 O 0.6782(11) 0.1602(11) -0.4097(9) 0.083(3) Uiso 0.50 1 d PG . .
H11A H 0.5986 0.1397 -0.4006 0.125 Uiso 0.50 1 d PG . .
H11B H 0.7136 0.0857 -0.4353 0.125 Uiso 0.50 1 d PG . .
O12 O 0.7372(11) 0.9672(11) 0.4177(8) 0.080(3) Uiso 0.50 1 d PG . .
H12A H 0.8100 1.0290 0.4595 0.121 Uiso 0.50 1 d PG . .
H12B H 0.6692 0.9885 0.4478 0.121 Uiso 0.50 1 d PG . .
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
O7 Cd1 O7 180.000(1) 2_665 1_556
O7 Cd1 O4 86.27(13) 2_665 1_455
O7 Cd1 O4 93.73(13) 1_556 1_455
O7 Cd1 O4 93.73(13) 2_665 2_766
O7 Cd1 O4 86.27(13) 1_556 2_766
O4 Cd1 O4 180.000(1) 1_455 2_766
O7 Cd1 O1 90.38(11) 2_665 .
O7 Cd1 O1 89.62(11) 1_556 .
O4 Cd1 O1 85.17(12) 1_455 .
O4 Cd1 O1 94.83(12) 2_766 .
O7 Cd1 O1 89.62(11) 2_665 2_666
O7 Cd1 O1 90.38(11) 1_556 2_666
O4 Cd1 O1 94.83(12) 1_455 2_666
O4 Cd1 O1 85.17(12) 2_766 2_666
O1 Cd1 O1 180.000(1) . 2_666
O8 Cd2 O3 98.42(14) 1_545 1_444
O8 Cd2 O1 101.44(12) 1_545 1_544
O3 Cd2 O1 114.23(11) 1_444 1_544
O8 Cd2 O6 97.99(12) 1_545 .
O3 Cd2 O6 99.43(13) 1_444 .
O1 Cd2 O6 137.69(12) 1_544 .
O8 Cd2 O5 152.69(12) 1_545 .
O3 Cd2 O5 91.33(14) 1_444 .
O1 Cd2 O5 97.59(12) 1_544 .
O6 Cd2 O5 55.09(12) . .
O8 Cd2 C27 125.19(13) 1_545 .
O3 Cd2 C27 96.46(13) 1_444 .
O1 Cd2 C27 119.33(13) 1_544 .
O6 Cd2 C27 27.37(13) . .
O5 Cd2 C27 27.72(13) . .
C15 O1 Cd2 104.5(3) . 1_566
C15 O1 Cd1 133.7(3) . .
Cd2 O1 Cd1 100.16(11) 1_566 .
C20 O4 Cd1 146.2(3) . 1_655
C20 O3 Cd2 115.1(3) . 1_666
C14 O7 Cd1 145.8(3) . 1_554
C27 O6 Cd2 93.9(3) . .
C27 O5 Cd2 89.5(3) . .
C14 O8 Cd2 121.3(3) . 1_565
N2 N1 O9 129.8(6) . .
N2 N1 C25 115.0(4) . .
O9 N1 C25 115.1(6) . .
N1 N2 O10 124.8(6) . .
N1 N2 C26 117.3(4) . .
O10 N2 C26 116.5(6) . .
C21 C11 C13 119.1(4) . .
C21 C11 C20 118.6(4) . .
C13 C11 C20 122.3(4) . .
C16 C12 C26 119.0(4) . .
C16 C12 H12 120.5 . .
C26 C12 H12 120.5 . .
C24 C13 C11 120.2(4) . .
C24 C13 H13 119.9 . .
C11 C13 H13 119.9 . .
O7 C14 O8 125.9(4) . .
O7 C14 C17 117.2(4) . .
O8 C14 C17 116.9(4) . .
O2 C15 O1 121.6(4) . .
O2 C15 C24 121.3(4) . .
O1 C15 C24 117.1(4) . .
C12 C16 C18 120.4(4) . .
C12 C16 C27 120.3(4) . .
C18 C16 C27 119.2(4) . .
C22 C17 C18 119.1(4) . .
C22 C17 C14 121.2(4) . .
C18 C17 C14 119.7(4) . .
C16 C18 C17 120.4(4) . .
C16 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C25 C19 C24 119.5(4) . .
C25 C19 H19 120.3 . .
C24 C19 H19 120.3 . .
O4 C20 O3 124.7(4) . .
O4 C20 C11 117.7(4) . .
O3 C20 C11 117.5(4) . .
C25 C21 C11 119.7(4) . .
C25 C21 H21 120.1 . .
C11 C21 H21 120.1 . .
C26 C22 C17 120.1(4) . .
C26 C22 H22 119.9 . .
C17 C22 H22 119.9 . .
C29 N3 C32 108.5(5) . .
C29 N3 C33 125.1(6) . .
C32 N3 C33 126.3(6) . .
C13 C24 C19 120.0(4) . .
C13 C24 C15 120.5(4) . .
C19 C24 C15 119.5(4) . .
C19 C25 C21 121.2(4) . .
C19 C25 N1 120.7(4) . .
C21 C25 N1 117.9(4) . .
C22 C26 C12 121.0(4) . .
C22 C26 N2 115.9(4) . .
C12 C26 N2 123.1(4) . .
O6 C27 O5 121.5(4) . .
O6 C27 C16 119.3(4) . .
O5 C27 C16 119.2(4) . .
O6 C27 Cd2 58.7(2) . .
O5 C27 Cd2 62.8(2) . .
C16 C27 Cd2 175.8(3) . .
C29 N4 C34 109.0(5) . .
C29 N4 H4 125.5 . .
C34 N4 H4 125.5 . .
N3 C29 N4 108.1(5) . .
N3 C29 C35 127.9(7) . .
N4 C29 C35 124.0(7) . .
C36 C30 C31 121.3(6) . .
C36 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
C36 C31 C30 118.4(6) 2_765 .
C36 C31 C33 121.4(6) 2_765 .
C30 C31 C33 120.2(7) . .
C34 C32 N3 107.1(6) . .
C34 C32 H32 126.5 . .
N3 C32 H32 126.5 . .
N3 C33 C31 113.9(5) . .
N3 C33 H33A 108.8 . .
C31 C33 H33A 108.8 . .
N3 C33 H33B 108.8 . .
C31 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C32 C34 N4 107.3(6) . .
C32 C34 H34 126.4 . .
N4 C34 H34 126.4 . .
C29 C35 H35A 109.5 . .
C29 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C29 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C36 C30 120.3(6) 2_765 .
C31 C36 H36 119.9 2_765 .
C30 C36 H36 119.9 . .
H11A O11 H11B 109.5 . .
H12A O12 H12B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.230(3) 2_665
Cd1 O7 2.230(3) 1_556
Cd1 O4 2.263(3) 1_455
Cd1 O4 2.263(3) 2_766
Cd1 O1 2.332(3) .
Cd1 O1 2.332(3) 2_666
Cd2 O8 2.199(3) 1_545
Cd2 O3 2.247(3) 1_444
Cd2 O1 2.248(3) 1_544
Cd2 O6 2.306(3) .
Cd2 O5 2.395(3) .
Cd2 C27 2.692(4) .
O1 C15 1.285(5) .
O1 Cd2 2.248(3) 1_566
O4 C20 1.248(5) .
O4 Cd1 2.263(3) 1_655
O2 C15 1.240(5) .
O3 C20 1.256(6) .
O3 Cd2 2.247(3) 1_666
O7 C14 1.248(5) .
O7 Cd1 2.230(3) 1_554
O6 C27 1.241(6) .
O5 C27 1.252(6) .
O8 C14 1.254(5) .
O8 Cd2 2.199(3) 1_565
N1 N2 1.248(5) .
N1 O9 1.295(11) .
N1 C25 1.448(5) .
N2 O10 1.250(11) .
N2 C26 1.447(5) .
C11 C21 1.391(6) .
C11 C13 1.404(6) .
C11 C20 1.513(6) .
C12 C16 1.380(6) .
C12 C26 1.398(6) .
C12 H12 0.9300 .
C13 C24 1.390(6) .
C13 H13 0.9300 .
C14 C17 1.514(6) .
C15 C24 1.507(6) .
C16 C18 1.384(6) .
C16 C27 1.514(6) .
C17 C22 1.392(6) .
C17 C18 1.395(6) .
C18 H18 0.9300 .
C19 C25 1.374(6) .
C19 C24 1.394(6) .
C19 H19 0.9300 .
C21 C25 1.389(6) .
C21 H21 0.9300 .
C22 C26 1.370(6) .
C22 H22 0.9300 .
N3 C29 1.318(7) .
N3 C32 1.394(7) .
N3 C33 1.441(8) .
N4 C29 1.330(8) .
N4 C34 1.373(8) .
N4 H4 0.8600 .
C29 C35 1.480(9) .
C30 C36 1.393(9) .
C30 C31 1.394(9) .
C30 H30 0.9300 .
C31 C36 1.380(9) 2_765
C31 C33 1.496(8) .
C32 C34 1.326(9) .
C32 H32 0.9300 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C31 1.380(9) 2_765
C36 H36 0.9300 .
O11 H11A 0.8575 .
O11 H11B 0.8575 .
O12 H12A 0.8577 .
O12 H12B 0.8576 .
