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#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307043.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_4307043
loop_
_publ_author_name
'Biing-Chiau Tzeng'
'Yung-Chi Huang'
'Bo-So Chen'
'Wan-Min Wu'
'Shih-Yang Lee'
'Gene-Hsiang Lee'
'Shie-Ming Peng'
_publ_section_title
;
Crystal-Engineering Studies of Coordination Polymers and a Molecular-Looped
Complex Containing Dipyridyl-Amide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              186
_journal_page_last               195
_journal_paper_doi               10.1021/ic061528t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C36 H40 Cd2 N8 O14'
_chemical_formula_weight         1033.56
_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                 98.718(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.2445(15)
_cell_length_b                   15.4718(14)
_cell_length_c                   8.8337(8)
_cell_measurement_temperature    273(2)
_cell_volume                     2194.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9611
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.040
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+2.2503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2464
_reflns_number_total             2640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061528tsi20060812_104147.cif
_cod_data_source_block           c2c
_cod_database_code               4307043
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.129823(18) 0.2500 0.03040(12) Uani 1 2 d S . .
O1 O 0.08403(18) -0.05201(19) -0.0605(5) 0.0741(10) Uani 1 1 d . . .
O2 O 0.44625(18) 0.11616(16) 0.4986(3) 0.0487(6) Uani 1 1 d . . .
O3 O 0.46452(17) 0.24434(16) 0.4080(3) 0.0510(6) Uani 1 1 d . . .
O4 O 0.5000 -0.0186(2) 0.2500 0.0533(9) Uani 1 2 d S . .
N1 N 0.36294(17) 0.11995(18) 0.1206(3) 0.0409(6) Uani 1 1 d . . .
N2 N 0.05163(17) 0.0888(2) -0.0712(4) 0.0510(8) Uani 1 1 d . . .
H2A H 0.0189 0.1283 -0.0462 0.061 Uiso 1 1 calc R . .
C1 C 0.2955(3) 0.1388(4) 0.1785(6) 0.0789(18) Uani 1 1 d . . .
H1 H 0.3016 0.1551 0.2809 0.095 Uiso 1 1 calc R . .
C2 C 0.2162(3) 0.1362(4) 0.0973(6) 0.0825(19) Uani 1 1 d . . .
H2 H 0.1710 0.1507 0.1453 0.099 Uiso 1 1 calc R . .
C3 C 0.2038(2) 0.1125(2) -0.0519(4) 0.0425(8) Uani 1 1 d . . .
C4 C 0.2737(3) 0.0888(4) -0.1121(5) 0.0773(15) Uani 1 1 d . . .
H4 H 0.2689 0.0699 -0.2129 0.093 Uiso 1 1 calc R . .
C5 C 0.3507(2) 0.0931(4) -0.0230(5) 0.0764(15) Uani 1 1 d . . .
H5 H 0.3969 0.0762 -0.0665 0.092 Uiso 1 1 calc R . .
C6 C 0.1198(2) 0.1123(3) -0.1512(5) 0.0542(10) Uani 1 1 d . . .
H6A H 0.1092 0.1695 -0.1949 0.065 Uiso 1 1 calc R . .
H6B H 0.1213 0.0722 -0.2351 0.065 Uiso 1 1 calc R . .
C7 C 0.0391(2) 0.0073(3) -0.0363(5) 0.0522(10) Uani 1 1 d . . .
C8 C 0.4389(2) 0.1969(2) 0.5036(4) 0.0428(8) Uani 1 1 d . . .
C9 C 0.3954(4) 0.2357(4) 0.6256(6) 0.0873(18) Uani 1 1 d . . .
H9A H 0.4183 0.2918 0.6525 0.131 Uiso 1 1 calc R . .
H9B H 0.4031 0.1991 0.7143 0.131 Uiso 1 1 calc R . .
H9C H 0.3370 0.2410 0.5879 0.131 Uiso 1 1 calc 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
_geom_angle_publ_flag
O4 Cd1 N1 86.27(7) . . ?
O4 Cd1 N1 86.27(7) . 2_655 ?
N1 Cd1 N1 172.54(14) . 2_655 ?
O4 Cd1 O3 138.12(6) . . ?
N1 Cd1 O3 92.17(10) . . ?
N1 Cd1 O3 93.38(10) 2_655 . ?
O4 Cd1 O3 138.12(6) . 2_655 ?
N1 Cd1 O3 93.38(10) . 2_655 ?
N1 Cd1 O3 92.17(10) 2_655 2_655 ?
O3 Cd1 O3 83.77(12) . 2_655 ?
O4 Cd1 O2 85.14(6) . 2_655 ?
N1 Cd1 O2 89.91(10) . 2_655 ?
N1 Cd1 O2 89.46(10) 2_655 2_655 ?
O3 Cd1 O2 136.74(9) . 2_655 ?
O3 Cd1 O2 52.98(8) 2_655 2_655 ?
O4 Cd1 O2 85.14(6) . . ?
N1 Cd1 O2 89.46(10) . . ?
N1 Cd1 O2 89.91(10) 2_655 . ?
O3 Cd1 O2 52.98(8) . . ?
O3 Cd1 O2 136.74(9) 2_655 . ?
O2 Cd1 O2 170.27(11) 2_655 . ?
C8 O2 Cd1 89.7(2) . . ?
C8 O3 Cd1 95.4(2) . . ?
C1 N1 C5 115.6(3) . . ?
C1 N1 Cd1 125.6(3) . . ?
C5 N1 Cd1 118.8(2) . . ?
C7 N2 C6 120.7(4) . . ?
N1 C1 C2 124.2(4) . . ?
C3 C2 C1 120.4(4) . . ?
C2 C3 C4 116.0(3) . . ?
C2 C3 C6 123.8(4) . . ?
C4 C3 C6 120.2(4) . . ?
C3 C4 C5 120.0(4) . . ?
N1 C5 C4 123.8(4) . . ?
N2 C6 C3 114.1(3) . . ?
O1 C7 N2 124.2(4) . . ?
O1 C7 C7 121.7(4) . 5 ?
N2 C7 C7 114.0(4) . 5 ?
O3 C8 O2 121.5(3) . . ?
O3 C8 C9 119.7(4) . . ?
O2 C8 C9 118.7(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.296(3) . ?
Cd1 N1 2.349(3) . ?
Cd1 N1 2.349(3) 2_655 ?
Cd1 O3 2.380(3) . ?
Cd1 O3 2.380(3) 2_655 ?
Cd1 O2 2.492(3) 2_655 ?
Cd1 O2 2.492(3) . ?
O1 C7 1.212(5) . ?
O2 C8 1.256(4) . ?
O3 C8 1.237(4) . ?
N1 C1 1.310(5) . ?
N1 C5 1.321(5) . ?
N2 C7 1.321(5) . ?
N2 C6 1.448(5) . ?
C1 C2 1.376(6) . ?
C2 C3 1.353(6) . ?
C3 C4 1.375(6) . ?
C3 C6 1.505(5) . ?
C4 C5 1.375(5) . ?
C7 C7 1.523(8) 5 ?
C8 C9 1.501(5) . ?
