#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:41:35 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181686 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/76/7037676.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_7037676
loop_
_publ_author_name
'Yang, Xiao-Dong'
'Chen, Cheng'
'Zhang, Ya-Jun'
'Cai, Li-Xuan'
'Tan, Bin'
'Zhang, Jie'
_publ_section_title
;
 Halogen-bridged metal-organic frameworks constructed from
 bipyridinium-based ligand: structures, photochromism and non-destructive
 readout luminescence switching.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4522
_journal_page_last               4527
_journal_paper_doi               10.1039/c5dt04539h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H39 Br Cd2 N3 O14'
_chemical_formula_sum            'C32 H39 Br Cd2 N3 O14'
_chemical_formula_weight         994.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-18 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8289(4)
_cell_length_b                   19.1993(3)
_cell_length_c                   10.2457(2)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.5330
_cell_measurement_theta_min      4.3090
_cell_volume                     3703.84(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10208
_diffrn_reflns_theta_full        74.53
_diffrn_reflns_theta_max         74.53
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    11.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0415
_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)+(0.0686P)²+5.3378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                6350
_reflns_number_total             6639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04539h2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 7037675--7037676.cif.'
_cod_database_code               7037676
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 -0.00076(2) 0.198128(17) 0.18145(3) 0.00841(10) Uani 1 1 d .
Cd2 Cd 0.0000 0.0000 0.35048(5) 0.01030(12) Uani 1 2 d S
Cd3 Cd -0.5000 0.0000 0.66056(6) 0.01509(13) Uani 1 2 d S
Br1 Br 0.07625(4) 0.07431(4) 0.16809(7) 0.01993(15) Uani 1 1 d .
O1 O 0.0172(2) 0.1967(2) 0.4387(4) 0.0182(10) Uani 1 1 d .
O1W O 0.0523(2) 0.0680(2) 0.5192(5) 0.0158(9) Uani 1 1 d .
O2 O -0.0509(2) 0.2732(2) 0.3380(4) 0.0147(9) Uani 1 1 d .
O2W O -0.5812(3) 0.0896(2) 0.6823(5) 0.0209(10) Uani 1 1 d .
O3 O 0.0105(2) 0.1981(2) 0.9343(4) 0.0160(9) Uani 1 1 d .
O3W O 0.1889(3) 0.0526(3) 0.6281(6) 0.0316(13) Uani 1 1 d .
O4 O -0.0699(3) 0.2618(3) 1.0349(4) 0.0215(10) Uani 1 1 d .
O4W O -0.1713(4) 0.3544(4) 0.1193(7) 0.057(2) Uani 1 1 d .
O5 O -0.0985(2) 0.1327(2) 0.2145(4) 0.0142(9) Uani 1 1 d .
O5W O 0.2956(4) 0.5695(4) 0.0937(7) 0.0545(19) Uani 1 1 d .
O6 O -0.0950(2) 0.0662(2) 0.3950(4) 0.0153(9) Uani 1 1 d .
O7 O -0.3320(3) -0.0207(3) 0.5328(6) 0.0290(13) Uani 1 1 d .
O8 O -0.4256(3) 0.0508(3) 0.5186(5) 0.0248(11) Uani 1 1 d .
O9 O -0.4451(3) 0.0558(3) 0.8336(7) 0.0425(16) Uani 1 1 d .
N1 N 0.1026(3) 0.2605(3) 0.1689(6) 0.0141(10) Uani 1 1 d .
N2 N 0.4317(3) 0.4301(3) 0.1753(5) 0.0120(10) Uani 1 1 d .
N3 N -0.4031(7) 0.0483(5) 1.0386(9) 0.067(3) Uani 1 1 d .
C1 C 0.1488(3) 0.2498(4) 0.0735(6) 0.0153(13) Uani 1 1 d .
H1 H 0.1372 0.2174 0.0067 0.018 Uiso 1 1 calc R
C2 C 0.1194(4) 0.3062(4) 0.2628(7) 0.0207(15) Uani 1 1 d .
H2 H 0.0863 0.3143 0.3311 0.025 Uiso 1 1 calc R
C3 C 0.2145(3) 0.2846(3) 0.0675(6) 0.0160(13) Uani 1 1 d .
H3 H 0.2465 0.2765 -0.0025 0.019 Uiso 1 1 calc R
C4 C 0.1827(4) 0.3419(4) 0.2643(7) 0.0245(16) Uani 1 1 d .
H4 H 0.1928 0.3739 0.3326 0.029 Uiso 1 1 calc R
C5 C 0.2313(3) 0.3310(3) 0.1659(7) 0.0124(12) Uani 1 1 d .
C6 C 0.3005(3) 0.3680(3) 0.1697(7) 0.0135(12) Uani 1 1 d .
C7 C 0.3350(3) 0.3855(3) 0.0541(6) 0.0115(12) Uani 1 1 d .
H7 H 0.3135 0.3758 -0.0278 0.014 Uiso 1 1 calc R
C8 C 0.3329(3) 0.3833(3) 0.2874(7) 0.0145(13) Uani 1 1 d .
H8 H 0.3096 0.3723 0.3670 0.017 Uiso 1 1 calc R
C9 C 0.4010(3) 0.4173(3) 0.0600(7) 0.0136(13) Uani 1 1 d .
H9 H 0.4246 0.4300 -0.0184 0.016 Uiso 1 1 calc R
C10 C 0.3990(3) 0.4146(3) 0.2898(6) 0.0140(13) Uani 1 1 d .
H10 H 0.4213 0.4252 0.3706 0.017 Uiso 1 1 calc R
C11 C 0.5027(4) 0.4603(3) 0.1779(5) 0.0130(11) Uiso 1 1 d .
H11A H 0.5299 0.4446 0.1005 0.016 Uiso 1 1 calc R
H11B H 0.5282 0.4445 0.2570 0.016 Uiso 1 1 calc R
C12 C -0.0303(3) 0.2426(3) 0.4400(6) 0.0119(12) Uani 1 1 d .
C13 C -0.0663(3) 0.2614(3) 0.5656(6) 0.0105(12) Uani 1 1 d U
C14 C -0.0369(3) 0.2435(3) 0.6865(6) 0.0120(12) Uani 1 1 d .
H14 H 0.0064 0.2182 0.6898 0.014 Uiso 1 1 calc R
C15 C -0.0705(3) 0.2624(3) 0.8012(6) 0.0135(12) Uani 1 1 d .
C16 C -0.0404(4) 0.2397(3) 0.9316(6) 0.0162(13) Uani 1 1 d .
C17 C -0.1346(4) 0.2982(4) 0.7959(6) 0.0170(13) Uani 1 1 d .
H17 H -0.1573 0.3112 0.8749 0.020 Uiso 1 1 calc R
C18 C -0.1662(3) 0.3154(3) 0.6771(7) 0.0157(12) Uani 1 1 d .
C19 C -0.2377(4) 0.3522(4) 0.6719(8) 0.0283(16) Uani 1 1 d .
H19A H -0.2616 0.3476 0.7565 0.042 Uiso 1 1 calc R
H19B H -0.2672 0.3310 0.6037 0.042 Uiso 1 1 calc R
H19C H -0.2305 0.4016 0.6521 0.042 Uiso 1 1 calc R
C20 C -0.1312(3) 0.2967(4) 0.5621(6) 0.0143(13) Uani 1 1 d .
H20 H -0.1518 0.3081 0.4803 0.017 Uiso 1 1 calc R
C21 C -0.1256(3) 0.1060(3) 0.3147(6) 0.0091(11) Uani 1 1 d .
C22 C -0.2021(3) 0.1215(3) 0.3402(6) 0.0079(11) Uani 1 1 d .
C23 C -0.2314(3) 0.1860(3) 0.3037(6) 0.0122(12) Uani 1 1 d .
H23 H -0.2023 0.2191 0.2602 0.015 Uiso 1 1 calc R
C24 C -0.3017(3) 0.2023(3) 0.3299(7) 0.0167(13) Uani 1 1 d .
C25 C -0.3321(4) 0.2728(4) 0.2977(9) 0.0309(19) Uani 1 1 d .
H25A H -0.2957 0.3011 0.2544 0.046 Uiso 1 1 calc R
H25B H -0.3472 0.2959 0.3783 0.046 Uiso 1 1 calc R
H25C H -0.3730 0.2672 0.2394 0.046 Uiso 1 1 calc R
C26 C -0.3439(3) 0.1517(3) 0.3902(6) 0.0153(13) Uani 1 1 d .
H26 H -0.3924 0.1617 0.4076 0.018 Uiso 1 1 calc R
C27 C -0.3163(3) 0.0868(3) 0.4255(6) 0.0124(12) Uani 1 1 d .
C28 C -0.3612(3) 0.0344(4) 0.4975(7) 0.0165(14) Uani 1 1 d .
C29 C -0.2447(3) 0.0719(3) 0.4009(6) 0.0114(11) Uani 1 1 d .
H29 H -0.2253 0.0282 0.4255 0.014 Uiso 1 1 calc R
C30 C -0.4075(7) 0.0282(6) 0.9150(12) 0.063(3) Uani 1 1 d .
C31 C -0.3514(11) 0.0121(12) 1.1214(16) 0.149(11) Uani 1 1 d .
C32 C -0.4462(7) 0.1007(6) 1.0976(14) 0.068(4) 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 0.0181 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'
Br Br -0.6763 1.2805 '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
O5 Cd1 N1 173.95(18) . .
O5 Cd1 O4 86.17(17) . 1_554
N1 Cd1 O4 99.43(19) . 1_554
O5 Cd1 O2 84.92(16) . .
N1 Cd1 O2 93.36(18) . .
O4 Cd1 O2 83.91(16) 1_554 .
O5 Cd1 O3 102.59(15) . 1_554
N1 Cd1 O3 82.71(18) . 1_554
O4 Cd1 O3 53.52(15) 1_554 1_554
O2 Cd1 O3 135.45(15) . 1_554
O5 Cd1 Br1 87.53(12) . .
N1 Cd1 Br1 90.08(13) . .
O4 Cd1 Br1 134.86(12) 1_554 .
O2 Cd1 Br1 139.83(11) . .
O3 Cd1 Br1 84.69(10) 1_554 .
O6 Cd2 O6 156.5(2) 2 .
O6 Cd2 O1W 80.37(16) 2 .
O6 Cd2 O1W 82.62(16) . .
O6 Cd2 O1W 82.62(16) 2 2
O6 Cd2 O1W 80.37(16) . 2
O1W Cd2 O1W 86.8(2) . 2
O6 Cd2 Br1 105.08(12) 2 2
O6 Cd2 Br1 90.92(12) . 2
O1W Cd2 Br1 173.04(11) . 2
O1W Cd2 Br1 89.61(11) 2 2
O6 Cd2 Br1 90.92(12) 2 .
O6 Cd2 Br1 105.08(12) . .
O1W Cd2 Br1 89.61(11) . .
O1W Cd2 Br1 173.04(11) 2 .
Br1 Cd2 Br1 94.57(3) 2 .
O8 Cd3 O8 99.1(3) 2_455 .
O8 Cd3 O2W 98.74(18) 2_455 2_455
O8 Cd3 O2W 88.46(18) . 2_455
O8 Cd3 O2W 88.46(18) 2_455 .
O8 Cd3 O2W 98.74(18) . .
O2W Cd3 O2W 168.9(3) 2_455 .
O8 Cd3 O9 167.7(2) 2_455 .
O8 Cd3 O9 91.0(2) . .
O2W Cd3 O9 88.6(2) 2_455 .
O2W Cd3 O9 83.0(2) . .
O8 Cd3 O9 91.0(2) 2_455 2_455
O8 Cd3 O9 167.7(2) . 2_455
O2W Cd3 O9 83.0(2) 2_455 2_455
O2W Cd3 O9 88.6(2) . 2_455
O9 Cd3 O9 80.0(3) . 2_455
Cd2 Br1 Cd1 97.89(2) . .
C12 O2 Cd1 98.9(4) . .
C16 O3 Cd1 87.6(4) . 1_556
C16 O4 Cd1 96.8(4) . 1_556
C21 O5 Cd1 133.0(4) . .
C21 O6 Cd2 125.1(4) . .
C28 O8 Cd3 126.8(5) . .
C30 O9 Cd3 125.8(7) . .
C1 N1 C2 118.5(5) . .
C1 N1 Cd1 121.2(4) . .
C2 N1 Cd1 120.2(4) . .
C9 N2 C10 121.9(5) . .
C9 N2 C11 119.0(5) . .
C10 N2 C11 119.1(5) . .
C30 N3 C32 125.1(11) . .
C30 N3 C31 117.0(11) . .
C32 N3 C31 117.9(10) . .
N1 C1 C3 122.4(6) . .
N1 C2 C4 122.6(6) . .
C5 C3 C1 118.4(6) . .
C2 C4 C5 119.4(6) . .
C4 C5 C3 118.7(6) . .
C4 C5 C6 119.4(6) . .
C3 C5 C6 121.9(6) . .
C8 C6 C7 119.0(5) . .
C8 C6 C5 120.8(6) . .
C7 C6 C5 120.2(6) . .
C9 C7 C6 119.2(6) . .
C10 C8 C6 120.4(6) . .
N2 C9 C7 120.4(6) . .
N2 C10 C8 119.2(6) . .
N2 C11 C11 109.6(7) . 2_665
O1 C12 O2 122.6(6) . .
O1 C12 C13 120.0(5) . .
O2 C12 C13 117.4(6) . .
C20 C13 C14 119.2(6) . .
C20 C13 C12 119.4(6) . .
C14 C13 C12 121.5(5) . .
C15 C14 C13 120.5(5) . .
C14 C15 C17 119.6(6) . .
C14 C15 C16 120.2(6) . .
C17 C15 C16 120.1(6) . .
O3 C16 O4 122.1(6) . .
O3 C16 C15 119.4(6) . .
O4 C16 C15 118.4(6) . .
C15 C17 C18 121.5(6) . .
C17 C18 C20 118.2(6) . .
C17 C18 C19 121.2(6) . .
C20 C18 C19 120.5(6) . .
C13 C20 C18 121.1(6) . .
O5 C21 O6 126.5(6) . .
O5 C21 C22 116.9(5) . .
O6 C21 C22 116.5(5) . .
C29 C22 C23 119.7(5) . .
C29 C22 C21 119.8(5) . .
C23 C22 C21 120.4(5) . .
C24 C23 C22 121.4(6) . .
C23 C24 C26 118.0(6) . .
C23 C24 C25 121.5(6) . .
C26 C24 C25 120.4(6) . .
C27 C26 C24 121.6(6) . .
C26 C27 C29 119.5(6) . .
C26 C27 C28 120.9(6) . .
C29 C27 C28 119.4(6) . .
O7 C28 O8 125.6(6) . .
O7 C28 C27 117.5(6) . .
O8 C28 C27 116.9(6) . .
C22 C29 C27 119.7(6) . .
O9 C30 N3 124.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.253(4) .
Cd1 N1 2.289(5) .
Cd1 O4 2.332(5) 1_554
Cd1 O2 2.354(4) .
Cd1 O3 2.541(4) 1_554
Cd1 Br1 2.7879(8) .
Cd2 O6 2.241(4) 2
Cd2 O6 2.241(4) .
Cd2 O1W 2.380(5) .
Cd2 O1W 2.380(5) 2
Cd2 Br1 2.7547(8) 2
Cd2 Br1 2.7547(8) .
Cd3 O8 2.243(5) 2_455
Cd3 O8 2.243(5) .
Cd3 O2W 2.312(5) 2_455
Cd3 O2W 2.312(5) .
Cd3 O9 2.314(6) .
Cd3 O9 2.314(6) 2_455
O1 C12 1.255(8) .
O2 C12 1.260(8) .
O3 C16 1.248(8) .
O3 Cd1 2.541(4) 1_556
O4 C16 1.268(8) .
O4 Cd1 2.332(5) 1_556
O5 C21 1.256(8) .
O6 C21 1.262(8) .
O7 C28 1.247(9) .
O8 C28 1.271(8) .
O9 C30 1.217(12) .
N1 C1 1.325(8) .
N1 C2 1.340(9) .
N2 C9 1.338(9) .
N2 C10 1.357(8) .
N2 C11 1.459(8) .
N3 C30 1.327(14) .
N3 C32 1.426(16) .
N3 C31 1.466(18) .
C1 C3 1.407(8) .
C2 C4 1.375(9) .
C3 C5 1.382(9) .
C4 C5 1.378(9) .
C5 C6 1.486(7) .
C6 C8 1.383(10) .
C6 C7 1.392(9) .
C7 C9 1.385(8) .
C8 C10 1.382(8) .
C11 C11 1.527(10) 2_665
C12 C13 1.499(8) .
C13 C20 1.396(8) .
C13 C14 1.399(9) .
C14 C15 1.383(9) .
C15 C17 1.388(9) .
C15 C16 1.516(9) .
C17 C18 1.395(10) .
C18 C20 1.397(9) .
C18 C19 1.522(9) .
C21 C22 1.495(7) .
C22 C29 1.391(8) .
C22 C23 1.405(8) .
C23 C24 1.388(8) .
C24 C26 1.398(9) .
C24 C25 1.505(9) .
C26 C27 1.397(9) .
C27 C29 1.401(8) .
C27 C28 1.507(9) .
