#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:33:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180044 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/38/7033881.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_7033881
loop_
_publ_author_name
'Wang, Xin-Ming'
'Wang, Ping'
'Fan, Rui-Qing'
'Xu, Meng-Ying'
'Qiang, Liang-Sheng'
'Wei, Li-Guo'
'Yang, Yu-Lin'
'Wang, Yu-Lei'
_publ_section_title
;
 Solvatochromic and application in dye-sensitized solar cells of
 sandwich-like Cd(ii) complexes: supramolecular architectures based on
 N(1),N(3)-bis[(6-methoxypyridin-2-yl)methylene]benzene-1,3-diamine.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5179
_journal_page_last               5190
_journal_paper_doi               10.1039/c4dt03856h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C52 H58 Cd2 Cl4 N14 O22'
_chemical_formula_weight         1597.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2014-11-06 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.217(2)
_cell_length_b                   20.167(4)
_cell_length_c                   14.706(3)
_cell_measurement_reflns_used    32171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     3360.4(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32171
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.8222
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.753
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0394
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                6662
_reflns_number_total             7653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03856h2.cif
_cod_data_source_block           x
_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.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033879--7033881.cif.
;
_cod_original_cell_volume        3360.4(11)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7033881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.467443(15) 0.412347(8) 0.222314(12) 0.01910(9) Uani 1 1 d .
Cl1 Cl -0.13895(7) 0.28072(4) -0.29238(5) 0.03499(18) Uani 1 1 d .
Cl2 Cl 0.34967(7) 0.16557(3) 0.22433(5) 0.03003(16) Uani 1 1 d .
O1 O 0.23120(18) 0.34962(11) 0.24383(15) 0.0323(4) Uani 1 1 d .
O2 O 0.4790(2) 0.36269(11) 0.43304(15) 0.0350(5) Uani 1 1 d .
O3 O 0.63724(18) 0.47948(10) 0.26936(16) 0.0332(5) Uani 1 1 d .
H3A H 0.7061 0.4523 0.2980 0.050 Uiso 1 1 d R
H3B H 0.6341 0.5116 0.3165 0.050 Uiso 1 1 d R
O4 O -0.0905(8) 0.2761(3) -0.3574(6) 0.231(5) Uani 1 1 d .
O5 O -0.1189(5) 0.33913(17) -0.2383(3) 0.1189(19) Uani 1 1 d .
O6 O -0.2633(4) 0.2829(3) -0.3401(4) 0.134(2) Uani 1 1 d .
O7 O -0.1094(3) 0.22439(12) -0.2290(2) 0.0519(7) Uani 1 1 d .
O8 O 0.2727(4) 0.1193(2) 0.2433(2) 0.0972(15) Uani 1 1 d .
O9 O 0.4482(4) 0.1288(2) 0.2229(2) 0.0923(15) Uani 1 1 d .
N1 N 0.29516(19) 0.36025(11) 0.12198(16) 0.0220(4) Uani 1 1 d .
N2 N 0.4790(2) 0.39232(10) 0.06583(15) 0.0200(4) Uani 1 1 d .
N3 N 0.36922(19) 0.51663(10) 0.17004(15) 0.0195(4) Uani 1 1 d .
N4 N 0.4067(2) 0.45196(11) 0.34290(15) 0.0219(4) Uani 1 1 d .
N5 N 0.5970(2) 0.32860(12) 0.29200(19) 0.0326(5) Uani 1 1 d .
N6 N -0.0684(3) -0.01332(19) 0.3550(3) 0.0600(9) Uani 1 1 d .
N7 N 0.1329(3) 0.5653(2) 0.6010(3) 0.0670(10) Uani 1 1 d .
C1 C 0.1463(3) 0.3274(2) 0.2828(3) 0.0492(9) Uani 1 1 d .
H1A H 0.1758 0.3354 0.3522 0.074 Uiso 1 1 calc R
H1B H 0.1325 0.2808 0.2705 0.074 Uiso 1 1 calc R
H1C H 0.0737 0.3512 0.2519 0.074 Uiso 1 1 calc R
C2 C 0.2060(2) 0.34265(13) 0.1483(2) 0.0253(5) Uani 1 1 d .
C3 C 0.0978(3) 0.31946(15) 0.0804(2) 0.0328(6) Uani 1 1 d .
H3C H 0.0366 0.3078 0.1003 0.039 Uiso 1 1 calc R
C4 C 0.0854(3) 0.31462(18) -0.0151(2) 0.0409(8) Uani 1 1 d .
H4A H 0.0140 0.3004 -0.0617 0.049 Uiso 1 1 calc R
C5 C 0.1780(3) 0.33070(17) -0.0438(2) 0.0372(7) Uani 1 1 d .
H5B H 0.1705 0.3265 -0.1089 0.045 Uiso 1 1 calc R
C6 C 0.2820(2) 0.35326(13) 0.02720(19) 0.0259(5) Uani 1 1 d .
C7 C 0.3842(3) 0.37022(13) 0.00246(19) 0.0258(5) Uani 1 1 d .
H7B H 0.3792 0.3646 -0.0617 0.031 Uiso 1 1 calc R
C8 C 0.5760(2) 0.40715(11) 0.03714(19) 0.0198(5) Uani 1 1 d .
C9 C 0.5582(2) 0.43961(12) -0.05080(18) 0.0201(5) Uani 1 1 d .
H9B H 0.4829 0.4535 -0.0908 0.024 Uiso 1 1 calc R
C10 C 0.6535(2) 0.45114(12) -0.07842(17) 0.0191(5) Uani 1 1 d .
C11 C 0.7680(2) 0.43263(13) -0.01718(19) 0.0232(5) Uani 1 1 d .
H11A H 0.8320 0.4415 -0.0350 0.028 Uiso 1 1 calc R
C12 C 0.7839(2) 0.40068(14) 0.0710(2) 0.0261(6) Uani 1 1 d .
H12A H 0.8593 0.3879 0.1121 0.031 Uiso 1 1 calc R
C13 C 0.6889(2) 0.38769(13) 0.09830(19) 0.0232(5) Uani 1 1 d .
H13A H 0.7006 0.3661 0.1571 0.028 Uiso 1 1 calc R
C14 C 0.3266(2) 0.54121(13) 0.22902(18) 0.0231(5) Uani 1 1 d .
H14A H 0.2834 0.5804 0.2125 0.028 Uiso 1 1 calc R
C15 C 0.3444(2) 0.50883(13) 0.32307(19) 0.0241(5) Uani 1 1 d .
C16 C 0.2973(3) 0.53576(16) 0.3866(2) 0.0329(6) Uani 1 1 d .
H16A H 0.2561 0.5756 0.3722 0.039 Uiso 1 1 calc R
C17 C 0.3134(3) 0.50153(17) 0.4731(2) 0.0366(7) Uani 1 1 d .
H17A H 0.2830 0.5187 0.5175 0.044 Uiso 1 1 calc R
C18 C 0.3739(3) 0.44270(16) 0.4928(2) 0.0323(6) Uani 1 1 d .
H18A H 0.3847 0.4193 0.5500 0.039 Uiso 1 1 calc R
C19 C 0.4191(3) 0.41869(13) 0.4247(2) 0.0257(6) Uani 1 1 d .
C20 C 0.4840(4) 0.31711(17) 0.5099(2) 0.0431(8) Uani 1 1 d .
H20A H 0.5299 0.2790 0.5073 0.065 Uiso 1 1 calc R
H20B H 0.4056 0.3034 0.5013 0.065 Uiso 1 1 calc R
H20C H 0.5200 0.3386 0.5724 0.065 Uiso 1 1 calc R
C21 C 0.6997(3) 0.22607(18) 0.3932(3) 0.0462(9) Uani 1 1 d .
H21A H 0.7427 0.2391 0.4598 0.055 Uiso 1 1 calc R
H21B H 0.7532 0.2073 0.3662 0.055 Uiso 1 1 calc R
H21C H 0.6412 0.1937 0.3912 0.055 Uiso 1 1 calc R
C22 C 0.6421(3) 0.28389(15) 0.3359(2) 0.0308(6) Uani 1 1 d .
C23 C 0.0629(5) 0.0353(3) 0.2709(5) 0.0787(15) Uani 1 1 d .
H23A H 0.1432 0.0363 0.3166 0.094 Uiso 1 1 calc R
H23B H 0.0375 0.0796 0.2491 0.094 Uiso 1 1 calc R
H23C H 0.0574 0.0083 0.2156 0.094 Uiso 1 1 calc R
C24 C -0.0111(3) 0.00813(18) 0.3180(3) 0.0456(8) Uani 1 1 d .
C25 C -0.0409(5) 0.6337(3) 0.4857(4) 0.0819(16) Uani 1 1 d .
H25A H -0.1081 0.6051 0.4577 0.098 Uiso 1 1 calc R
H25B H -0.0209 0.6531 0.4343 0.098 Uiso 1 1 calc R
H25C H -0.0595 0.6682 0.5226 0.098 Uiso 1 1 calc R
C26 C 0.0586(4) 0.5954(2) 0.5502(3) 0.0486(9) Uani 1 1 d .
O11 O 0.2937(2) 0.19771(13) 0.13199(18) 0.0464(6) Uani 1 1 d .
O10 O 0.3882(3) 0.21119(14) 0.3027(2) 0.0657(9) 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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 N4 106.25(9) . .
N5 Cd1 N1 105.22(9) . .
N4 Cd1 N1 99.76(8) . .
N5 Cd1 O3 84.64(9) . .
N4 Cd1 O3 94.38(8) . .
N1 Cd1 O3 159.56(8) . .
N5 Cd1 N2 91.53(9) . .
N4 Cd1 N2 161.81(8) . .
N1 Cd1 N2 71.19(8) . .
O3 Cd1 N2 91.00(8) . .
N5 Cd1 N3 166.66(9) . .
N4 Cd1 N3 71.14(7) . .
N1 Cd1 N3 88.12(8) . .
O3 Cd1 N3 82.55(7) . .
N2 Cd1 N3 92.41(7) . .
O4 Cl1 O5 116.7(5) . .
O4 Cl1 O6 109.7(6) . .
O5 Cl1 O6 100.6(4) . .
O4 Cl1 O7 110.5(2) . .
O5 Cl1 O7 110.6(2) . .
O6 Cl1 O7 108.1(2) . .
O10 Cl2 O9 109.1(2) . .
O10 Cl2 O8 108.1(2) . .
O9 Cl2 O8 106.6(3) . .
O10 Cl2 O11 112.06(17) . .
O9 Cl2 O11 109.31(16) . .
O8 Cl2 O11 111.5(2) . .
C2 O1 C1 118.3(2) . .
C19 O2 C20 118.5(2) . .
Cd1 O3 H3A 109.4 . .
Cd1 O3 H3B 109.4 . .
H3A O3 H3B 109.5 . .
C2 N1 C6 118.5(2) . .
C2 N1 Cd1 125.53(18) . .
C6 N1 Cd1 115.68(17) . .
C7 N2 C8 119.2(2) . .
C7 N2 Cd1 113.67(18) . .
C8 N2 Cd1 127.00(17) . .
C14 N3 C10 118.9(2) . 3_665
C14 N3 Cd1 114.05(17) . .
C10 N3 Cd1 126.78(16) 3_665 .
C19 N4 C15 119.2(2) . .
C19 N4 Cd1 123.90(19) . .
C15 N4 Cd1 116.55(16) . .
C22 N5 Cd1 163.8(3) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 N1 112.8(2) . .
O1 C2 C3 124.8(3) . .
N1 C2 C3 122.4(3) . .
C4 C3 C2 118.0(3) . .
C4 C3 H3C 121.0 . .
C2 C3 H3C 121.0 . .
C3 C4 C5 120.6(3) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C4 C5 C6 118.0(3) . .
C4 C5 H5B 121.0 . .
C6 C5 H5B 121.0 . .
N1 C6 C5 122.3(3) . .
N1 C6 C7 116.6(2) . .
C5 C6 C7 121.0(3) . .
N2 C7 C6 121.9(2) . .
N2 C7 H7B 119.0 . .
C6 C7 H7B 119.0 . .
C9 C8 C13 120.4(2) . .
C9 C8 N2 120.9(2) . .
C13 C8 N2 118.7(2) . .
C10 C9 C8 119.6(2) . .
C10 C9 H9B 120.2 . .
C8 C9 H9B 120.2 . .
C9 C10 C11 120.8(2) . .
C9 C10 N3 117.7(2) . 3_665
C11 C10 N3 121.5(2) . 3_665
C12 C11 C10 118.6(2) . .
C12 C11 H11A 120.7 . .
C10 C11 H11A 120.7 . .
C13 C12 C11 121.0(3) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C8 119.6(2) . .
C12 C13 H13A 120.2 . .
C8 C13 H13A 120.2 . .
N3 C14 C15 121.1(2) . .
N3 C14 H14A 119.5 . .
C15 C14 H14A 119.5 . .
N4 C15 C16 122.3(2) . .
N4 C15 C14 117.0(2) . .
C16 C15 C14 120.7(3) . .
C15 C16 C17 118.1(3) . .
C15 C16 H16A 121.0 . .
C17 C16 H16A 121.0 . .
C18 C17 C16 120.2(3) . .
C18 C17 H17A 119.9 . .
C16 C17 H17A 119.9 . .
C17 C18 C19 118.3(3) . .
C17 C18 H18A 120.9 . .
C19 C18 H18A 120.9 . .
O2 C19 N4 112.6(3) . .
O2 C19 C18 125.4(3) . .
N4 C19 C18 121.9(3) . .
O2 C20 H20A 109.5 . .
O2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C22 C21 179.5(4) . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N6 C24 C23 179.6(5) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N7 C26 C25 178.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.279(2) .
Cd1 N4 2.306(2) .
Cd1 N1 2.321(2) .
Cd1 O3 2.354(2) .
Cd1 N2 2.392(2) .
Cd1 N3 2.401(2) .
Cl1 O4 1.302(4) .
Cl1 O5 1.391(4) .
Cl1 O6 1.416(4) .
Cl1 O7 1.428(3) .
Cl2 O10 1.410(3) .
Cl2 O9 1.421(3) .
Cl2 O8 1.425(3) .
Cl2 O11 1.427(2) .
O1 C2 1.329(3) .
O1 C1 1.431(4) .
O2 C19 1.326(4) .
O2 C20 1.440(4) .
O3 H3A 0.9600 .
O3 H3B 0.9600 .
N1 C2 1.333(3) .
N1 C6 1.349(3) .
N2 C7 1.265(4) .
N2 C8 1.431(3) .
N3 C14 1.268(3) .
N3 C10 1.427(3) 3_665
N4 C19 1.335(3) .
N4 C15 1.347(4) .
N5 C22 1.126(4) .
N6 C24 1.122(5) .
N7 C26 1.115(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.405(4) .
C3 C4 1.359(5) .
C3 H3C 0.9300 .
C4 C5 1.386(5) .
C4 H4A 0.9300 .
C5 C6 1.386(4) .
C5 H5B 0.9300 .
C6 C7 1.466(4) .
C7 H7B 0.9300 .
C8 C9 1.392(4) .
C8 C13 1.392(4) .
C9 C10 1.388(4) .
C9 H9B 0.9300 .
C10 C11 1.402(4) .
C10 N3 1.427(3) 3_665
C11 C12 1.395(4) .
C11 H11A 0.9300 .
C12 C13 1.387(4) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.470(4) .
C14 H14A 0.9300 .
C15 C16 1.378(4) .
C16 C17 1.395(4) .
C16 H16A 0.9300 .
C17 C18 1.370(5) .
C17 H17A 0.9300 .
C18 C19 1.399(4) .
C18 H18A 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.456(4) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C23 C24 1.437(6) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C25 C26 1.453(5) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
