#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/34/7033462.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_7033462
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            'C26 H18 Cd N5 O6.5'
_chemical_formula_weight         616.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_audit_update_record
;
2014-11-24 deposited with the CCDC.
2014-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.486(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.256(3)
_cell_length_b                   15.256(3)
_cell_length_c                   23.920(4)
_cell_measurement_reflns_used    2878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.27
_cell_volume                     5098.2(17)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9308
_exptl_absorpt_correction_T_min  0.8986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             2472
_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         0.990
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0526
_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)+(0.0833P)²+6.9265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                3084
_reflns_number_total             4479
_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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5098.3(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C26 H18 Cd N5 O6.50'
_cod_database_code               7033462
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
Cd1 Cd 0.49973(3) 0.04534(3) 0.426425(19) 0.04084(19) Uani 1 1 d .
O2 O 0.3940(3) 0.0074(3) 0.47962(19) 0.0487(11) Uani 1 1 d .
O3 O 0.3738(3) -0.0825(3) 0.4059(2) 0.0511(12) Uani 1 1 d .
N5 N 0.4179(4) 0.9584(3) 0.1186(2) 0.0379(12) Uani 1 1 d .
N6 N 0.4083(4) 0.1088(3) 0.3468(2) 0.0424(13) Uani 1 1 d .
O5 O 0.0216(6) -0.0587(6) 0.5737(3) 0.132(4) Uani 1 1 d .
N7 N 0.3867(4) 0.2229(3) 0.2897(2) 0.0364(12) Uani 1 1 d .
O4 O 0.1088(6) 0.0510(5) 0.5653(3) 0.103(2) Uani 1 1 d .
N8 N 0.3774(4) 0.8429(3) 0.1636(2) 0.0435(13) Uani 1 1 d .
C6 C 0.2585(4) -0.0875(4) 0.4648(2) 0.0369(14) Uani 1 1 d .
C7 C 0.2201(4) -0.1673(4) 0.4431(2) 0.0345(13) Uani 1 1 d .
H7 H 0.2489 -0.1978 0.4174 0.041 Uiso 1 1 calc R
C8 C 0.3203(5) 0.4227(4) 0.2023(3) 0.0424(15) Uani 1 1 d .
H8 H 0.2849 0.4378 0.1667 0.051 Uiso 1 1 calc R
C9 C 0.4345(5) 0.8747(4) 0.1297(3) 0.0461(16) Uani 1 1 d .
H9 H 0.4799 0.8417 0.1160 0.055 Uiso 1 1 calc R
C10 C 0.3265(5) 0.3356(4) 0.2184(3) 0.0414(15) Uani 1 1 d .
H10 H 0.2955 0.2926 0.1939 0.050 Uiso 1 1 calc R
C11 C 0.3481(4) -0.0527(4) 0.4490(3) 0.0416(15) Uani 1 1 d .
C12 C 0.3463(5) 0.9807(4) 0.1459(3) 0.0430(16) Uani 1 1 d .
H12 H 0.3196 1.0364 0.1456 0.052 Uiso 1 1 calc R
C13 C 0.3655(4) 0.4883(4) 0.2381(3) 0.0369(14) Uani 1 1 d .
N9 N 0.0837(5) -0.0231(6) 0.5554(3) 0.073(2) Uani 1 1 d .
C16 C 0.3795(4) 0.3134(4) 0.2715(3) 0.0364(14) Uani 1 1 d .
C17 C 0.3674(5) 0.6515(4) 0.2568(3) 0.0460(16) Uani 1 1 d .
H17 H 0.3655 0.6402 0.2948 0.055 Uiso 1 1 calc R
C18 C 0.1395(4) -0.2021(4) 0.4592(3) 0.0398(15) Uani 1 1 d .
C19 C 0.4162(5) 0.4643(4) 0.2919(3) 0.0399(15) Uani 1 1 d .
H19 H 0.4454 0.5073 0.3171 0.048 Uiso 1 1 calc R
C20 C 0.2143(5) -0.0407(4) 0.5019(3) 0.0432(15) Uani 1 1 d .
H20 H 0.2389 0.0127 0.5168 0.052 Uiso 1 1 calc R
C21 C 0.4235(4) 0.3778(4) 0.3083(2) 0.0382(14) Uani 1 1 d .
H21 H 0.4581 0.3626 0.3442 0.046 Uiso 1 1 calc R
C22 C 0.3656(4) 0.5808(4) 0.2186(3) 0.0391(14) Uani 1 1 d .
C23 C 0.3994(5) 0.1940(4) 0.3436(3) 0.0444(16) Uani 1 1 d .
H23 H 0.4016 0.2303 0.3750 0.053 Uiso 1 1 calc R
C24 C 0.3195(5) 0.9111(4) 0.1732(3) 0.0517(18) Uani 1 1 d .
H24 H 0.2714 0.9093 0.1944 0.062 Uiso 1 1 calc R
C25 C 0.3741(4) 0.7539(4) 0.1825(3) 0.0414(15) Uani 1 1 d .
C26 C 0.3717(5) 0.6862(4) 0.1439(3) 0.0515(18) Uani 1 1 d .
H26 H 0.3730 0.6981 0.1059 0.062 Uiso 1 1 calc R
C29 C 0.3673(5) 0.6003(4) 0.1622(3) 0.0457(16) Uani 1 1 d .
H29 H 0.3655 0.5548 0.1361 0.055 Uiso 1 1 calc R
C30 C 0.3720(5) 0.7365(4) 0.2391(3) 0.0490(17) Uani 1 1 d .
H30 H 0.3736 0.7823 0.2649 0.059 Uiso 1 1 calc R
C31 C 0.3839(5) 0.1499(4) 0.2557(3) 0.0474(16) Uani 1 1 d .
H31 H 0.3739 0.1484 0.2160 0.057 Uiso 1 1 calc R
C32 C 0.3985(5) 0.0810(4) 0.2915(3) 0.0479(16) Uani 1 1 d .
H32 H 0.4015 0.0229 0.2803 0.057 Uiso 1 1 calc R
C33 C 0.1331(5) -0.0751(5) 0.5163(3) 0.0475(16) Uani 1 1 d .
C36 C 0.0950(5) -0.1545(5) 0.4968(3) 0.0484(17) Uani 1 1 d .
H36 H 0.0408 -0.1762 0.5082 0.058 Uiso 1 1 calc R
C37 C 0.1030(5) -0.2918(4) 0.4376(3) 0.0480(17) Uani 1 1 d .
O6 O 0.1341(4) -0.3272(3) 0.3998(3) 0.0687(15) Uani 1 1 d .
O7 O 0.0395(3) -0.3242(3) 0.4623(2) 0.0623(14) Uani 1 1 d .
O1W O 0.3438(3) 0.7758(3) 0.0014(2) 0.184(9) Uani 0.50 1 d PR
H1WA H 0.3512 0.7254 0.0168 0.276 Uiso 0.50 1 d PR
H1WB H 0.3637 0.7751 -0.0298 0.276 Uiso 0.50 1 d PR
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'
Cd Cd -0.8075 1.2024 '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
N5 Cd1 O7 128.20(18) 2_645 3
N5 Cd1 O2 127.72(17) 2_645 .
O7 Cd1 O2 99.40(17) 3 .
N5 Cd1 N6 96.80(19) 2_645 .
O7 Cd1 N6 90.07(18) 3 .
O2 Cd1 N6 104.25(17) . .
N5 Cd1 O2 87.73(17) 2_645 5_656
O7 Cd1 O2 83.19(16) 3 5_656
O2 Cd1 O2 76.59(17) . 5_656
N6 Cd1 O2 173.25(16) . 5_656
N5 Cd1 O3 82.66(16) 2_645 .
O7 Cd1 O3 149.13(17) 3 .
O2 Cd1 O3 53.24(15) . .
N6 Cd1 O3 84.51(17) . .
O2 Cd1 O3 101.08(14) 5_656 .
C11 O2 Cd1 100.8(4) . .
C11 O2 Cd1 115.1(4) . 5_656
Cd1 O2 Cd1 103.41(17) . 5_656
C11 O3 Cd1 82.9(4) . .
C9 N5 C12 105.6(5) . .
C9 N5 Cd1 126.4(4) . 2_665
C12 N5 Cd1 127.7(4) . 2_665
C23 N6 C32 105.2(5) . .
C23 N6 Cd1 120.0(4) . .
C32 N6 Cd1 127.1(4) . .
C23 N7 C31 106.6(5) . .
C23 N7 C16 126.3(5) . .
C31 N7 C16 127.1(5) . .
C9 N8 C24 106.5(5) . .
C9 N8 C25 126.3(5) . .
C24 N8 C25 127.1(5) . .
C20 C6 C7 119.7(5) . .
C20 C6 C11 120.0(6) . .
C7 C6 C11 120.4(5) . .
C18 C7 C6 121.1(5) . .
C18 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C10 C8 C13 121.8(6) . .
C10 C8 H8 119.1 . .
C13 C8 H8 119.1 . .
N5 C9 N8 111.4(5) . .
N5 C9 H9 124.3 . .
N8 C9 H9 124.3 . .
C8 C10 C16 118.9(6) . .
C8 C10 H10 120.5 . .
C16 C10 H10 120.5 . .
O3 C11 O2 122.5(6) . .
O3 C11 C6 119.0(6) . .
O2 C11 C6 118.4(6) . .
C24 C12 N5 110.4(5) . .
C24 C12 H12 124.8 . .
N5 C12 H12 124.8 . .
C8 C13 C19 118.1(6) . .
C8 C13 C22 121.3(6) . .
C19 C13 C22 120.5(6) . .
O5 N9 O4 125.0(8) . .
O5 N9 C33 117.5(8) . .
O4 N9 C33 117.6(7) . .
C21 C16 C10 120.3(5) . .
C21 C16 N7 119.5(5) . .
C10 C16 N7 120.2(5) . .
C30 C17 C22 121.2(6) . .
C30 C17 H17 119.4 . .
C22 C17 H17 119.4 . .
C7 C18 C36 119.0(5) . .
C7 C18 C37 119.8(6) . .
C36 C18 C37 121.1(6) . .
C21 C19 C13 120.7(6) . .
C21 C19 H19 119.6 . .
C13 C19 H19 119.6 . .
C33 C20 C6 118.5(6) . .
C33 C20 H20 120.8 . .
C6 C20 H20 120.8 . .
C19 C21 C16 120.2(6) . .
C19 C21 H21 119.9 . .
C16 C21 H21 119.9 . .
C29 C22 C17 117.7(6) . .
C29 C22 C13 120.8(6) . .
C17 C22 C13 121.5(5) . .
N6 C23 N7 112.1(6) . .
N6 C23 H23 124.0 . .
N7 C23 H23 124.0 . .
C12 C24 N8 106.1(6) . .
C12 C24 H24 126.9 . .
N8 C24 H24 126.9 . .
C26 C25 C30 120.5(6) . .
C26 C25 N8 119.7(6) . .
C30 C25 N8 119.9(6) . .
C25 C26 C29 119.5(6) . .
C25 C26 H26 120.2 . .
C29 C26 H26 120.2 . .
C22 C29 C26 121.4(6) . .
C22 C29 H29 119.3 . .
C26 C29 H29 119.3 . .
C17 C30 C25 119.7(6) . .
C17 C30 H30 120.1 . .
C25 C30 H30 120.1 . .
C32 C31 N7 105.8(6) . .
C32 C31 H31 127.1 . .
N7 C31 H31 127.1 . .
C31 C32 N6 110.3(6) . .
C31 C32 H32 124.8 . .
N6 C32 H32 124.8 . .
C36 C33 C20 123.3(6) . .
C36 C33 N9 118.3(6) . .
C20 C33 N9 118.4(7) . .
C33 C36 C18 118.5(6) . .
C33 C36 H36 120.8 . .
C18 C36 H36 120.8 . .
O6 C37 O7 124.9(6) . .
O6 C37 C18 120.4(6) . .
O7 C37 C18 114.8(7) . .
C37 O7 Cd1 108.8(5) . 3_445
H1WA O1W H1WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.192(5) 2_645
Cd1 O7 2.197(5) 3
Cd1 O2 2.233(4) .
Cd1 N6 2.297(5) .
Cd1 O2 2.576(5) 5_656
Cd1 O3 2.631(4) .
O2 C11 1.272(7) .
O2 Cd1 2.576(5) 5_656
O3 C11 1.247(8) .
N5 C9 1.316(7) .
N5 C12 1.360(8) .
N5 Cd1 2.192(5) 2_665
N6 C23 1.306(7) .
N6 C32 1.369(8) .
O5 N9 1.194(9) .
N7 C23 1.340(7) .
N7 C31 1.376(8) .
N7 C16 1.445(7) .
O4 N9 1.195(9) .
N8 C9 1.346(7) .
N8 C24 1.376(8) .
N8 C25 1.436(8) .
C6 C20 1.384(8) .
C6 C7 1.392(8) .
C6 C11 1.500(8) .
C7 C18 1.388(8) .
C7 H7 0.9300 .
C8 C10 1.381(8) .
C8 C13 1.390(9) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C16 1.386(8) .
C10 H10 0.9300 .
C12 C24 1.342(9) .
C12 H12 0.9300 .
C13 C19 1.394(8) .
C13 C22 1.486(9) .
N9 C33 1.505(9) .
C16 C21 1.383(8) .
C17 C30 1.369(9) .
C17 C22 1.412(9) .
C17 H17 0.9300 .
C18 C36 1.402(9) .
C18 C37 1.517(9) .
C19 C21 1.374(8) .
C19 H19 0.9300 .
C20 C33 1.374(9) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C29 1.386(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.381(9) .
C25 C30 1.386(9) .
C26 C29 1.387(8) .
C26 H26 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.346(9) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C36 1.370(9) .
C36 H36 0.9300 .
C37 O6 1.211(8) .
C37 O7 1.275(8) .
O7 Cd1 2.197(5) 3_445
O1W H1WA 0.8499 .
O1W H1WB 0.8500 .
