#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:47:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179990 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/84/7028414.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_7028414
loop_
_publ_author_name
'Liu, Lei-Lei'
'Yu, Cai-Xia'
'Sun, Juan'
'Meng, Pan-Pan'
'Ma, Feng-Ji'
'Du, Ji-Min'
'Ma, Lu-Fang'
_publ_section_title
;
 Three coordination polymers constructed from various polynuclear clusters
 spaced by 2,2'-azodibenzoic acid: syntheses and fluorescent properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2915
_journal_page_last               2924
_journal_paper_doi               10.1039/c3dt52888j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C14 H10 Cd N2 O5'
_chemical_formula_sum            'C14 H10 Cd N2 O5'
_chemical_formula_weight         398.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.784(4)
_cell_length_b                   26.784(4)
_cell_length_c                   11.102(2)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.54
_cell_volume                     6897.4(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT  A '
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2706
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.7704
_exptl_absorpt_correction_T_min  0.7135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0221P)²+9.8176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                2571
_reflns_number_total             2706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52888j.txt
_cod_data_source_block           2
_cod_original_cell_volume        6897.2(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7028414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.340129(6) 0.048549(5) 0.519617(11) 0.03177(6) Uani 1 1 d .
C1 C 0.40592(8) 0.14783(8) 0.63549(15) 0.0328(4) Uani 1 1 d .
C2 C 0.44346(8) 0.20692(8) 0.68640(16) 0.0338(4) Uani 1 1 d .
C3 C 0.49317(9) 0.24471(9) 0.6242(2) 0.0477(5) Uani 1 1 d .
H3 H 0.5020 0.2329 0.5526 0.057 Uiso 1 1 calc R
C4 C 0.52975(11) 0.29961(10) 0.6670(2) 0.0609(6) Uani 1 1 d .
H4 H 0.5630 0.3243 0.6246 0.073 Uiso 1 1 calc R
C5 C 0.51688(11) 0.31774(10) 0.7726(2) 0.0585(6) Uani 1 1 d .
H5 H 0.5418 0.3545 0.8020 0.070 Uiso 1 1 calc R
C6 C 0.46709(9) 0.28153(9) 0.8351(2) 0.0450(5) Uani 1 1 d .
H6 H 0.4583 0.2941 0.9057 0.054 Uiso 1 1 calc R
C7 C 0.43023(8) 0.22635(8) 0.79218(16) 0.0331(4) Uani 1 1 d .
C8 C 0.30589(8) 0.16926(8) 0.97950(16) 0.0337(4) Uani 1 1 d .
C9 C 0.27719(9) 0.11021(9) 0.9606(2) 0.0446(5) Uani 1 1 d .
H9 H 0.2872 0.0948 0.8960 0.054 Uiso 1 1 calc R
C10 C 0.23355(11) 0.07428(9) 1.0386(2) 0.0569(6) Uani 1 1 d .
H10 H 0.2142 0.0346 1.0265 0.068 Uiso 1 1 calc R
C11 C 0.21873(11) 0.09708(11) 1.1341(2) 0.0627(7) Uani 1 1 d .
H11 H 0.1897 0.0727 1.1868 0.075 Uiso 1 1 calc R
C12 C 0.24690(10) 0.15596(10) 1.15184(19) 0.0511(5) Uani 1 1 d .
H12 H 0.2367 0.1709 1.2168 0.061 Uiso 1 1 calc R
C13 C 0.29030(8) 0.19318(8) 1.07401(16) 0.0353(4) Uani 1 1 d .
C14 C 0.31931(8) 0.25674(8) 1.09753(15) 0.0338(4) Uani 1 1 d .
N1 N 0.38269(7) 0.18753(6) 0.86610(13) 0.0332(3) Uani 1 1 d .
N2 N 0.35134(7) 0.20716(6) 0.89890(13) 0.0326(3) Uani 1 1 d .
O1 O 0.42364(6) 0.13439(6) 0.54269(12) 0.0407(3) Uani 1 1 d .
O2 O 0.35836(6) 0.11386(6) 0.68437(11) 0.0382(3) Uani 1 1 d .
O3 O 0.34232(6) 0.29274(5) 1.01303(11) 0.0389(3) Uani 1 1 d .
O4 O 0.32098(7) 0.27457(6) 1.20190(13) 0.0524(4) Uani 1 1 d .
O1W O 0.25509(6) -0.02281(6) 0.57399(12) 0.0434(3) Uani 1 1 d .
H1WA H 0.2559 -0.0341 0.6452 0.065 Uiso 1 1 d R
H1WB H 0.2362 -0.0487 0.5218 0.065 Uiso 1 1 d 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'
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
O1W Cd1 O3 97.12(5) . 13_556
O1W Cd1 O1 155.57(5) . .
O3 Cd1 O1 104.46(5) 13_556 .
O1W Cd1 O2 99.70(5) . .
O3 Cd1 O2 141.18(5) 13_556 .
O1 Cd1 O2 56.08(4) . .
O1W Cd1 O3 87.83(5) . 18_546
O3 Cd1 O3 132.27(4) 13_556 18_546
O1 Cd1 O3 86.10(5) . 18_546
O2 Cd1 O3 83.26(5) . 18_546
O1W Cd1 O4 95.48(6) . 18_546
O3 Cd1 O4 79.26(5) 13_556 18_546
O1 Cd1 O4 99.65(5) . 18_546
O2 Cd1 O4 132.96(5) . 18_546
O3 Cd1 O4 53.01(5) 18_546 18_546
O1W Cd1 N2 102.84(5) . 13_556
O3 Cd1 N2 67.27(5) 13_556 13_556
O1 Cd1 N2 75.75(5) . 13_556
O2 Cd1 N2 74.96(5) . 13_556
O3 Cd1 N2 157.01(5) 18_546 13_556
O4 Cd1 N2 143.35(5) 18_546 13_556
O1W Cd1 C1 127.78(5) . .
O3 Cd1 C1 124.65(5) 13_556 .
O1 Cd1 C1 28.06(5) . .
O2 Cd1 C1 28.08(5) . .
O3 Cd1 C1 85.34(5) 18_546 .
O4 Cd1 C1 119.81(5) 18_546 .
N2 Cd1 C1 71.99(5) 13_556 .
O2 C1 O1 122.37(17) . .
O2 C1 C2 120.20(16) . .
O1 C1 C2 117.43(16) . .
O2 C1 Cd1 64.09(9) . .
O1 C1 Cd1 58.49(9) . .
C2 C1 Cd1 173.21(12) . .
C3 C2 C7 118.34(17) . .
C3 C2 C1 118.39(17) . .
C7 C2 C1 123.25(17) . .
C4 C3 C2 121.1(2) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 119.9(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.2(2) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 119.92(19) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.40(18) . .
C6 C7 N1 118.51(17) . .
C2 C7 N1 120.60(16) . .
C9 C8 C13 120.97(18) . .
C9 C8 N2 120.07(17) . .
C13 C8 N2 118.94(16) . .
C10 C9 C8 119.5(2) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C11 C10 C9 120.2(2) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.1(2) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C13 120.9(2) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 118.18(18) . .
C12 C13 C14 118.60(18) . .
C8 C13 C14 123.19(17) . .
O4 C14 O3 119.20(17) . .
O4 C14 C13 119.77(16) . .
O3 C14 C13 121.04(16) . .
N2 N1 C7 113.75(14) . .
N1 N2 C8 113.19(15) . .
N1 N2 Cd1 135.35(12) . 13_556
C8 N2 Cd1 108.61(11) . 13_556
C1 O1 Cd1 93.45(11) . .
C1 O2 Cd1 87.83(10) . .
C14 O3 Cd1 131.55(12) . 13_556
C14 O3 Cd1 93.63(11) . 17_556
Cd1 O3 Cd1 131.96(6) 13_556 17_556
C14 O4 Cd1 93.86(12) . 17_556
Cd1 O1W H1WA 111.4 . .
Cd1 O1W H1WB 117.2 . .
H1WA O1W H1WB 117.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.2026(14) .
Cd1 O3 2.2427(13) 13_556
Cd1 O1 2.2830(14) .
Cd1 O2 2.4061(13) .
Cd1 O3 2.4216(13) 18_546
Cd1 O4 2.4266(15) 18_546
Cd1 N2 2.6534(15) 13_556
Cd1 C1 2.6731(19) .
C1 O2 1.259(2) .
C1 O1 1.260(2) .
C1 C2 1.498(3) .
C2 C3 1.388(3) .
C2 C7 1.400(3) .
C3 C4 1.381(3) .
C3 H3 0.9300 .
C4 C5 1.377(3) .
C4 H4 0.9300 .
C5 C6 1.381(3) .
C5 H5 0.9300 .
C6 C7 1.388(3) .
C6 H6 0.9300 .
C7 N1 1.433(2) .
C8 C9 1.386(3) .
C8 C13 1.397(3) .
C8 N2 1.441(2) .
C9 C10 1.385(3) .
C9 H9 0.9300 .
C10 C11 1.377(4) .
C10 H10 0.9300 .
C11 C12 1.380(3) .
C11 H11 0.9300 .
C12 C13 1.390(3) .
C12 H12 0.9300 .
C13 C14 1.499(3) .
C14 O4 1.246(2) .
C14 O3 1.263(2) .
N1 N2 1.247(2) .
N2 Cd1 2.6534(15) 13_556
O3 Cd1 2.2427(13) 13_556
O3 Cd1 2.4215(13) 17_556
O4 Cd1 2.4265(15) 17_556
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O4 0.85 1.85 2.682(2) 167.3 11_557
O1W H1WB O2 0.85 2.11 2.911(2) 156.2 8_544
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 292 41 ' '
2 0.333 0.667 0.671 290 41 ' '
3 0.667 0.333 0.337 290 41 ' '
