#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/62/7026281.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_7026281
loop_
_publ_author_name
'Gong, Yun'
'Zhou, Yuchao'
'Li, Jinghua'
'Cao, Rong'
'Qin, Jianbo'
'Li, Jian'
_publ_section_title
;
 Reversible color changes of
 metal(II)-N(1),N(3)-di(pyridin-4-yl)isophthalamide complexes via
 desolvation and solvation.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9923
_journal_page_last               9928
_journal_paper_doi               10.1039/c0dt00326c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C55 H36 Cd2 N9 O13.2'
_chemical_formula_weight         1258.93
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.463(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.151(3)
_cell_length_b                   9.9652(5)
_cell_length_c                   19.3515(16)
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.1654
_cell_volume                     5482.1(8)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens CCD area-detector diffractometer'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16888
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2522
_exptl_crystal_size_max          0.1300
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         0.836
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          3.808
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0828P)²+10.5470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                4066
_reflns_number_total             4813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00326c.txt
_cod_data_source_block           090912
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-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
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5482.1(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C55 H36 Cd2 N9 O13.20'
_cod_database_code               7026281
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 0.142854(15) 0.76701(4) 0.36481(2) 0.03611(19) Uani 1 1 d .
C28 C 0.1371(2) 0.5260(5) 0.2928(3) 0.0383(13) Uani 1 1 d .
O2 O 0.11708(17) 0.6255(4) 0.2544(2) 0.0524(11) Uani 1 1 d .
N2 N 0.2541(2) 0.7420(4) 0.7119(3) 0.0448(13) Uani 1 1 d .
H2 H 0.2673 0.6655 0.7257 0.054 Uiso 1 1 calc R
C20 C 0.1414(2) 0.2756(5) 0.2991(3) 0.0372(13) Uani 1 1 d .
H20 H 0.1503 0.2826 0.3498 0.045 Uiso 1 1 calc R
C19 C 0.1332(2) 0.3912(5) 0.2567(3) 0.0381(13) Uani 1 1 d .
C21 C 0.1367(2) 0.1503(5) 0.2668(3) 0.0389(13) Uani 1 1 d .
O1 O 0.23884(15) 0.9413(4) 0.7559(2) 0.0476(11) Uani 1 1 d .
N1 N 0.18707(19) 0.7677(4) 0.4856(3) 0.0408(12) Uani 1 1 d .
C3 C 0.2318(2) 0.7568(5) 0.6364(3) 0.0391(14) Uani 1 1 d .
C7 C 0.2878(2) 0.7859(5) 0.8403(3) 0.0351(12) Uani 1 1 d .
C10 C 0.3488(2) 0.7257(6) 0.9803(3) 0.0429(14) Uani 1 1 d .
H10 H 0.3689 0.7050 1.0271 0.051 Uiso 1 1 calc R
C12 C 0.3333(2) 0.7442(5) 0.8502(3) 0.0372(13) Uani 1 1 d .
H12 H 0.3431 0.7337 0.8098 0.045 Uiso 1 1 calc R
C9 C 0.3029(2) 0.7650(7) 0.9693(4) 0.0476(16) Uani 1 1 d .
H9 H 0.2924 0.7695 1.0093 0.057 Uiso 1 1 calc R
C22 C 0.1242(3) 0.1422(6) 0.1909(4) 0.0591(19) Uani 1 1 d .
H22 H 0.1216 0.0586 0.1685 0.071 Uiso 1 1 calc R
C6 C 0.25785(19) 0.8314(5) 0.7665(3) 0.0366(13) Uani 1 1 d .
C11 C 0.3645(2) 0.7175(6) 0.9202(3) 0.0393(13) Uani 1 1 d .
C24 C 0.1205(3) 0.3801(6) 0.1814(4) 0.0559(18) Uani 1 1 d .
H24 H 0.1151 0.4571 0.1526 0.067 Uiso 1 1 calc R
C1 C 0.1964(2) 0.8782(6) 0.5266(3) 0.0457(15) Uani 1 1 d .
H1 H 0.1874 0.9603 0.5033 0.055 Uiso 1 1 calc R
C2 C 0.2185(2) 0.8786(6) 0.6012(3) 0.0477(15) Uani 1 1 d .
H2A H 0.2244 0.9587 0.6274 0.057 Uiso 1 1 calc R
C8 C 0.2728(2) 0.7974(6) 0.9011(3) 0.0408(13) Uani 1 1 d .
H8 H 0.2425 0.8269 0.8952 0.049 Uiso 1 1 calc R
C5 C 0.2012(2) 0.6512(6) 0.5205(3) 0.0502(16) Uani 1 1 d .
H5 H 0.1958 0.5724 0.4932 0.060 Uiso 1 1 calc R
C4 C 0.2232(3) 0.6432(6) 0.5940(3) 0.0539(17) Uani 1 1 d .
H4A H 0.2324 0.5600 0.6158 0.065 Uiso 1 1 calc R
C23 C 0.1158(4) 0.2558(6) 0.1488(4) 0.069(3) Uani 1 1 d .
H23 H 0.1069 0.2490 0.0981 0.083 Uiso 1 1 calc R
O3 O 0.15800(19) 0.5384(4) 0.3598(2) 0.0636(14) Uani 1 1 d .
O5 O 0.1454(2) 0.9154(4) 0.2827(3) 0.0680(15) Uani 1 1 d .
N3 N 0.07144(19) 0.7634(5) 0.3808(3) 0.0482(14) Uani 1 1 d .
N4 N 0.4343(2) 0.7410(5) 0.8859(3) 0.0523(15) Uani 1 1 d .
H4 H 0.4151 0.7833 0.8493 0.063 Uiso 1 1 calc R
O6 O 0.43826(18) 0.6189(6) 0.9863(3) 0.0774(17) Uani 1 1 d .
C29 C 0.1445(2) 0.0255(6) 0.3127(4) 0.0414(14) Uani 1 1 d .
C14 C 0.4808(2) 0.7367(6) 0.8884(4) 0.0494(17) Uani 1 1 d .
C13 C 0.4153(2) 0.6862(7) 0.9344(3) 0.0472(15) Uani 1 1 d .
C15 C 0.4954(3) 0.8334(9) 0.8491(5) 0.079(3) Uani 1 1 d .
H15 H 0.4747 0.9002 0.8239 0.095 Uiso 1 1 calc R
C16 C 0.5134(2) 0.6434(7) 0.9254(4) 0.0594(19) Uani 1 1 d .
H16 H 0.5058 0.5785 0.9542 0.071 Uiso 1 1 calc R
C17 C 0.0577(2) 0.8528(7) 0.4194(4) 0.0549(17) Uani 1 1 d .
H17 H 0.0793 0.9178 0.4442 0.066 Uiso 1 1 calc R
C18 C 0.0402(3) 0.6707(8) 0.3476(5) 0.075(3) Uani 1 1 d .
H18 H 0.0495 0.6041 0.3217 0.090 Uiso 1 1 calc R
O4 O 0.1497(2) 0.0333(5) 0.3775(3) 0.0789(18) Uani 1 1 d .
N5 N 0.0000 0.1900(13) 0.2500 0.124(6) Uani 1 2 d SD
O7 O 0.0003(13) 0.4027(14) 0.2650(13) 0.162(9) Uani 0.50 1 d PD
C25 C 0.0000 0.0473(15) 0.2500 0.175(10) Uani 1 2 d SD
C26 C 0.0192(14) 0.205(3) 0.3314(10) 0.161(13) Uani 0.50 1 d PD
C27 C 0.0132(14) 0.2925(18) 0.2930(18) 0.20(2) Uani 0.50 1 d PD
O8 O 0.511(10) 0.96(2) 0.018(14) 0.30(10) Uani 0.10 1 d P
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
O5 Cd1 N1 126.44(19) . .
O5 Cd1 N3 111.9(2) . .
N1 Cd1 N3 96.8(2) . .
O5 Cd1 O3 125.06(17) . .
N1 Cd1 O3 89.41(16) . .
N3 Cd1 O3 101.39(19) . .
O5 Cd1 O2 80.45(15) . .
N1 Cd1 O2 143.35(15) . .
N3 Cd1 O2 93.99(18) . .
O3 Cd1 O2 54.07(14) . .
O5 Cd1 C28 103.48(17) . .
N1 Cd1 C28 116.09(17) . .
N3 Cd1 C28 98.73(17) . .
O3 Cd1 C28 26.73(16) . .
O2 Cd1 C28 27.34(15) . .
O3 C28 O2 120.8(5) . .
O3 C28 C19 120.5(5) . .
O2 C28 C19 118.7(5) . .
O3 C28 Cd1 57.4(3) . .
O2 C28 Cd1 63.4(3) . .
C19 C28 Cd1 177.0(4) . .
C28 O2 Cd1 89.3(3) . .
C6 N2 C3 129.0(5) . .
C6 N2 H2 115.5 . .
C3 N2 H2 115.5 . .
C21 C20 C19 120.7(6) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C24 C19 C20 119.3(5) . .
C24 C19 C28 120.9(5) . .
C20 C19 C28 119.8(5) . .
C20 C21 C22 118.7(5) . .
C20 C21 C29 120.6(5) . .
C22 C21 C29 120.7(5) . .
C1 N1 C5 116.5(5) . .
C1 N1 Cd1 123.4(4) . .
C5 N1 Cd1 119.7(4) . .
C4 C3 C2 117.6(6) . .
C4 C3 N2 117.9(5) . .
C2 C3 N2 124.5(5) . .
C12 C7 C8 119.5(5) . .
C12 C7 C6 118.8(5) . .
C8 C7 C6 121.4(5) . .
C9 C10 C11 119.2(6) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C7 C12 C11 120.6(6) . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C8 C9 C10 121.6(6) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C23 C22 C21 120.8(6) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
O1 C6 N2 123.1(5) . .
O1 C6 C7 122.4(5) . .
N2 C6 C7 114.4(5) . .
C10 C11 C12 119.4(6) . .
C10 C11 C13 118.1(6) . .
C12 C11 C13 122.5(6) . .
C23 C24 C19 120.3(6) . .
C23 C24 H24 119.8 . .
C19 C24 H24 119.8 . .
N1 C1 C2 124.1(5) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C1 C2 C3 118.3(6) . .
C1 C2 H2A 120.8 . .
C3 C2 H2A 120.8 . .
C9 C8 C7 119.6(6) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
N1 C5 C4 122.8(6) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C5 C4 C3 120.5(6) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C22 C23 C24 120.1(6) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C28 O3 Cd1 95.9(3) . .
C29 O5 Cd1 104.2(4) 1_565 .
C17 N3 C18 116.2(6) . .
C17 N3 Cd1 123.9(4) . .
C18 N3 Cd1 119.9(5) . .
C13 N4 C14 127.9(6) . .
C13 N4 H4 116.1 . .
C14 N4 H4 116.1 . .
O4 C29 O5 121.5(6) . 1_545
O4 C29 C21 119.9(5) . .
O5 C29 C21 118.6(6) 1_545 .
C16 C14 N4 125.5(6) . .
C16 C14 C15 117.2(6) . .
N4 C14 C15 117.4(6) . .
O6 C13 N4 122.3(6) . .
O6 C13 C11 122.3(6) . .
N4 C13 C11 115.4(5) . .
C18 C15 C14 119.2(6) 8_566 .
C18 C15 H15 120.4 8_566 .
C14 C15 H15 120.4 . .
C14 C16 C17 118.9(6) . 8_566
C14 C16 H16 120.6 . .
C17 C16 H16 120.6 8_566 .
N3 C17 C16 124.3(6) . 8_465
N3 C17 H17 117.8 . .
C16 C17 H17 117.8 8_465 .
N3 C18 C15 124.2(7) . 8_465
N3 C18 H18 117.9 . .
C15 C18 H18 117.9 8_465 .
C27 N5 C27 76(3) 2 .
C27 N5 C25 142.1(15) 2 .
C27 N5 C25 142.1(15) . .
C27 N5 C26 46.8(16) 2 2
C27 N5 C26 122(2) . 2
C25 N5 C26 95.6(13) . 2
C27 N5 C26 122(2) 2 .
C27 N5 C26 46.8(16) . .
C25 N5 C26 95.6(13) . .
C26 N5 C26 169(3) 2 .
O7 O7 C27 110(3) 2 .
O7 O7 C27 49(3) 2 2
C27 O7 C27 69(2) . 2
O7 C27 N5 116(2) . .
O7 C27 O7 20.7(12) . 2
N5 C27 O7 98(3) . 2
O7 C27 C27 64.0(14) . 2
N5 C27 C27 52.1(15) . 2
O7 C27 C27 46.5(14) 2 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.190(4) .
Cd1 N1 2.272(5) .
Cd1 N3 2.275(5) .
Cd1 O3 2.331(4) .
Cd1 O2 2.460(4) .
Cd1 C28 2.753(5) .
C28 O3 1.245(7) .
C28 O2 1.264(7) .
C28 C19 1.501(8) .
N2 C6 1.358(7) .
N2 C3 1.397(8) .
N2 H2 0.8600 .
C20 C21 1.382(8) .
C20 C19 1.388(8) .
C20 H20 0.9300 .
C19 C24 1.381(9) .
C21 C22 1.393(9) .
C21 C29 1.501(8) .
O1 C6 1.221(7) .
N1 C1 1.333(7) .
N1 C5 1.339(8) .
C3 C4 1.372(8) .
C3 C2 1.384(8) .
C7 C12 1.383(8) .
C7 C8 1.400(8) .
C7 C6 1.485(8) .
C10 C9 1.384(9) .
C10 C11 1.396(9) .
C10 H10 0.9300 .
C12 C11 1.394(9) .
C12 H12 0.9300 .
C9 C8 1.369(9) .
C9 H9 0.9300 .
C22 C23 1.368(9) .
C22 H22 0.9300 .
C11 C13 1.495(8) .
C24 C23 1.376(9) .
C24 H24 0.9300 .
C1 C2 1.374(8) .
C1 H1 0.9300 .
C2 H2A 0.9300 .
C8 H8 0.9300 .
C5 C4 1.357(9) .
C5 H5 0.9300 .
C4 H4A 0.9300 .
C23 H23 0.9300 .
O5 C29 1.246(7) 1_565
N3 C17 1.315(8) .
N3 C18 1.322(8) .
N4 C13 1.367(8) .
N4 C14 1.388(9) .
N4 H4 0.8600 .
O6 C13 1.215(7) .
C29 O4 1.214(7) .
C29 O5 1.246(7) 1_545
C14 C16 1.369(9) .
C14 C15 1.387(10) .
C15 C18 1.363(10) 8_566
C15 H15 0.9300 .
C16 C17 1.380(9) 8_566
C16 H16 0.9300 .
C17 C16 1.380(9) 8_465
C17 H17 0.9300 .
C18 C15 1.363(10) 8_465
C18 H18 0.9300 .
N5 C27 1.294(17) 2
N5 C27 1.294(18) .
N5 C25 1.422(15) .
N5 C26 1.493(18) 2
N5 C26 1.493(18) .
O7 O7 0.57(3) 2
O7 C27 1.230(18) .
O7 C27 1.53(4) 2
C27 O7 1.53(4) 2
C27 C27 1.59(6) 2
O8 O8 1.1(3) 5_675
