#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:18 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207953.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_7207953
loop_
_publ_author_name
'Li, Lian-Jie'
'Qin, Chao'
'Wang, Xin-Long'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
'Liu, Peng-Jun'
_publ_section_title
;
 Synthesis and characterization of two self-catenated networks and one
 case of pcu topology based on the mixed ligands
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4205
_journal_paper_doi               10.1039/c2ce06451k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C28 H24 Cd N4 O6'
_chemical_formula_sum            'C28 H24 Cd N4 O6'
_chemical_formula_weight         624.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.797(3)
_cell_angle_beta                 107.308(4)
_cell_angle_gamma                98.944(4)
_cell_formula_units_Z            2
_cell_length_a                   10.005(2)
_cell_length_b                   11.303(3)
_cell_length_c                   12.206(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1261.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.877
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.056
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5506
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0558
_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)+(0.0783P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                4025
_reflns_number_total             5506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06451k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.0086(6) 0.3396(5) 0.5142(4) 0.0386(12) Uani 1 1 d .
C2 C -0.0662(7) 0.2716(5) 0.4019(5) 0.0482(15) Uani 1 1 d .
H2 H -0.0773 0.1863 0.3828 0.058 Uiso 1 1 calc R
C3 C -0.1273(8) 0.3323(5) 0.3142(5) 0.0597(18) Uani 1 1 d .
H3 H -0.1811 0.2860 0.2377 0.072 Uiso 1 1 calc R
C4 C -0.1082(7) 0.4588(5) 0.3404(5) 0.0473(14) Uani 1 1 d .
H4 H -0.1470 0.4977 0.2815 0.057 Uiso 1 1 calc R
C5 C -0.0306(5) 0.5287(4) 0.4552(4) 0.0321(11) Uani 1 1 d .
C6 C 0.0889(6) 0.1696(5) 0.5783(4) 0.0397(12) Uani 1 1 d .
H6A H 0.1437 0.1635 0.5248 0.048 Uiso 1 1 calc R
H6B H -0.0039 0.1125 0.5391 0.048 Uiso 1 1 calc R
C7 C 0.1686(6) 0.1361(5) 0.6921(5) 0.0360(11) Uani 1 1 d .
C8 C 0.3527(7) 0.4661(6) 0.4599(6) 0.0557(16) Uani 1 1 d .
H8 H 0.2529 0.4421 0.4327 0.067 Uiso 1 1 calc R
C9 C 0.4321(7) 0.4174(6) 0.5461(6) 0.0565(17) Uani 1 1 d .
H9 H 0.3852 0.3620 0.5775 0.068 Uiso 1 1 calc R
C10 C 0.5803(6) 0.4497(5) 0.5866(5) 0.0446(13) Uani 1 1 d .
C11 C 0.6700(7) 0.3933(7) 0.6759(6) 0.0623(18) Uani 1 1 d .
H11A H 0.6913 0.3209 0.6338 0.075 Uiso 1 1 calc R
H11B H 0.7606 0.4522 0.7198 0.075 Uiso 1 1 calc R
C12 C 0.5577(6) 0.2423(5) 0.7654(5) 0.0448(13) Uani 1 1 d .
H12 H 0.5597 0.1723 0.7124 0.054 Uiso 1 1 calc R
C13 C 0.5267(9) 0.3596(6) 0.9067(6) 0.071(2) Uani 1 1 d .
H13 H 0.5029 0.3876 0.9736 0.085 Uiso 1 1 calc R
C14 C 0.5837(10) 0.4324(6) 0.8503(6) 0.078(2) Uani 1 1 d .
H14 H 0.6046 0.5184 0.8691 0.093 Uiso 1 1 calc R
C15 C 0.5424(6) 0.0428(5) 0.4820(4) 0.0426(13) Uani 1 1 d .
C16 C 0.6931(6) 0.0763(6) 0.5396(5) 0.0466(14) Uani 1 1 d .
H16 H 0.7505 0.1325 0.5163 0.056 Uiso 1 1 calc R
C17 C 0.7532(7) 0.0250(6) 0.6300(5) 0.0516(15) Uani 1 1 d .
H17 H 0.8522 0.0475 0.6681 0.062 Uiso 1 1 calc R
C18 C 0.6711(6) -0.0598(6) 0.6667(5) 0.0529(15) Uani 1 1 d .
H18 H 0.7150 -0.0922 0.7292 0.064 Uiso 1 1 calc R
C19 C 0.5260(6) -0.0954(5) 0.6110(5) 0.0454(14) Uani 1 1 d .
C20 C 0.4938(7) -0.2370(5) 0.7276(4) 0.0499(15) Uani 1 1 d .
H20A H 0.5810 -0.2589 0.7196 0.060 Uiso 1 1 calc R
H20B H 0.4261 -0.3131 0.7172 0.060 Uiso 1 1 calc R
C21 C 0.5291(6) -0.1582(5) 0.8530(5) 0.0387(12) Uani 1 1 d .
C22 C 0.1966(6) -0.1033(5) 0.9991(5) 0.0403(12) Uani 1 1 d .
H22 H 0.2850 -0.0980 1.0555 0.048 Uiso 1 1 calc R
C23 C -0.0322(6) -0.1510(5) 0.9040(6) 0.0534(16) Uani 1 1 d .
H23 H -0.1305 -0.1838 0.8799 0.064 Uiso 1 1 calc R
C24 C 0.0359(6) -0.0805(5) 0.8512(5) 0.0460(14) Uani 1 1 d .
H24 H -0.0087 -0.0549 0.7842 0.055 Uiso 1 1 calc R
C25 C 0.0513(8) -0.2341(5) 1.0856(5) 0.0520(15) Uani 1 1 d .
H25A H -0.0278 -0.2141 1.1103 0.062 Uiso 1 1 calc R
H25B H 0.1376 -0.2084 1.1549 0.062 Uiso 1 1 calc R
C26 C 0.0217(6) -0.3728(5) 1.0372(5) 0.0388(12) Uani 1 1 d .
C27 C 0.0803(9) -0.4252(6) 0.9579(7) 0.085(3) Uani 1 1 d .
H27 H 0.1356 -0.3750 0.9277 0.102 Uiso 1 1 calc R
C28 C 0.0582(9) -0.5533(5) 0.9218(7) 0.074(2) Uani 1 1 d .
H28 H 0.0997 -0.5877 0.8683 0.089 Uiso 1 1 calc R
N1 N 0.5080(5) 0.2380(4) 0.8522(4) 0.0462(11) Uani 1 1 d .
N2 N 0.6051(6) 0.3568(5) 0.7606(4) 0.0503(12) Uani 1 1 d .
N3 N 0.1792(5) -0.0521(4) 0.9099(4) 0.0384(10) Uani 1 1 d .
N4 N 0.0698(5) -0.1648(4) 0.9988(4) 0.0385(10) Uani 1 1 d .
O1 O 0.4948(5) -0.0584(4) 0.8672(5) 0.0701(14) Uani 1 1 d .
O2 O 0.5947(5) -0.2043(4) 0.9302(3) 0.0624(12) Uani 1 1 d .
O3 O 0.1829(4) 0.2009(4) 0.7898(3) 0.0460(9) Uani 1 1 d .
O4 O 0.2143(5) 0.0397(3) 0.6772(3) 0.0514(10) Uani 1 1 d .
O5 O 0.4353(5) -0.1806(4) 0.6359(3) 0.0585(11) Uani 1 1 d .
O6 O 0.0697(5) 0.2912(3) 0.6062(3) 0.0532(11) Uani 1 1 d .
Cd1 Cd 0.35252(4) 0.08194(3) 0.88074(3) 0.03501(14) Uani 1 1 d U
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
C2 C1 O6 124.4(5) . .
C2 C1 C5 121.3(5) . 2_566
O6 C1 C5 114.2(4) . 2_566
C1 C2 C3 119.2(5) . .
C4 C3 C2 121.0(5) . .
C3 C4 C5 119.9(5) . .
C4 C5 C5 120.6(6) . 2_566
C4 C5 C1 121.5(4) . 2_566
C5 C5 C1 117.9(5) 2_566 2_566
O6 C6 C7 109.4(4) . .
O3 C7 O4 124.1(5) . .
O3 C7 C6 120.7(5) . .
O4 C7 C6 115.2(5) . .
O3 C7 Cd1 64.7(3) . .
O4 C7 Cd1 60.4(3) . .
C6 C7 Cd1 169.5(4) . .
C9 C8 C10 120.7(6) . 2_666
C8 C9 C10 120.9(5) . .
C9 C10 C8 118.4(5) . 2_666
C9 C10 C11 122.2(5) . .
C8 C10 C11 119.4(5) 2_666 .
N2 C11 C10 115.4(5) . .
N1 C12 N2 112.9(5) . .
C14 C13 N1 110.3(6) . .
C13 C14 N2 106.5(6) . .
C15 C15 C16 119.6(6) 2_656 .
C15 C15 C19 119.0(6) 2_656 2_656
C16 C15 C19 121.4(5) . 2_656
C17 C16 C15 119.1(6) . .
C16 C17 C18 122.1(6) . .
C19 C18 C17 119.9(5) . .
O5 C19 C18 125.3(5) . .
O5 C19 C15 114.4(5) . 2_656
C18 C19 C15 120.3(5) . 2_656
O5 C20 C21 115.2(5) . .
O1 C21 O2 127.2(6) . .
O1 C21 C20 119.5(5) . .
O2 C21 C20 113.3(5) . .
N3 C22 N4 111.1(5) . .
C24 C23 N4 106.5(5) . .
C23 C24 N3 110.0(5) . .
N4 C25 C26 112.8(4) . .
C28 C26 C27 118.6(5) 2_547 .
C28 C26 C25 118.9(5) 2_547 .
C27 C26 C25 122.4(5) . .
C26 C27 C28 120.6(5) . .
C26 C28 C27 120.8(6) 2_547 .
C12 N1 C13 103.8(5) . .
C12 N1 Cd1 130.9(4) . .
C13 N1 Cd1 122.1(4) . .
C12 N2 C14 106.4(5) . .
C12 N2 C11 126.5(5) . .
C14 N2 C11 127.0(5) . .
C22 N3 C24 105.6(4) . .
C22 N3 Cd1 125.8(4) . .
C24 N3 Cd1 127.9(4) . .
C22 N4 C23 106.7(4) . .
C22 N4 C25 125.1(5) . .
C23 N4 C25 128.1(5) . .
C21 O1 Cd1 159.3(4) . .
C21 O2 Cd1 112.4(4) . 2_657
C7 O3 Cd1 88.4(3) . .
C7 O4 Cd1 92.4(3) . .
C19 O5 C20 118.3(5) . .
C1 O6 C6 117.4(4) . .
N3 Cd1 O1 94.29(17) . .
N3 Cd1 N1 171.87(16) . .
O1 Cd1 N1 93.83(18) . .
N3 Cd1 O2 89.96(15) . 2_657
O1 Cd1 O2 114.58(18) . 2_657
N1 Cd1 O2 86.87(16) . 2_657
N3 Cd1 O4 90.28(15) . .
O1 Cd1 O4 98.48(16) . .
N1 Cd1 O4 88.30(16) . .
O2 Cd1 O4 146.82(16) 2_657 .
N3 Cd1 O3 93.32(15) . .
O1 Cd1 O3 151.35(17) . .
N1 Cd1 O3 79.39(16) . .
O2 Cd1 O3 93.00(15) 2_657 .
O4 Cd1 O3 53.88(13) . .
N3 Cd1 C7 94.74(15) . .
O1 Cd1 C7 124.76(17) . .
N1 Cd1 C7 80.40(16) . .
O2 Cd1 C7 119.80(16) 2_657 .
O4 Cd1 C7 27.25(14) . .
O3 Cd1 C7 26.87(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.359(7) .
C1 O6 1.363(6) .
C1 C5 1.430(7) 2_566
C2 C3 1.417(8) .
C3 C4 1.375(8) .
C4 C5 1.392(7) .
C5 C5 1.408(9) 2_566
C5 C1 1.430(7) 2_566
C6 O6 1.409(6) .
C6 C7 1.530(7) .
C7 O3 1.232(6) .
C7 O4 1.249(6) .
C7 Cd1 2.724(5) .
C8 C9 1.377(9) .
C8 C10 1.381(7) 2_666
C9 C10 1.380(8) .
C10 C8 1.381(7) 2_666
C10 C11 1.503(9) .
C11 N2 1.461(7) .
C12 N1 1.303(7) .
C12 N2 1.326(7) .
C13 C14 1.333(9) .
C13 N1 1.368(8) .
C14 N2 1.350(8) .
C15 C15 1.407(11) 2_656
C15 C16 1.415(8) .
C15 C19 1.423(7) 2_656
C16 C17 1.367(8) .
C17 C18 1.389(8) .
C18 C19 1.364(8) .
C19 O5 1.359(7) .
C19 C15 1.423(7) 2_656
C20 O5 1.413(6) .
C20 C21 1.526(7) .
C21 O1 1.227(7) .
C21 O2 1.230(7) .
C22 N3 1.306(7) .
C22 N4 1.347(7) .
C23 C24 1.341(8) .
C23 N4 1.349(7) .
C24 N3 1.353(7) .
C25 N4 1.467(7) .
C25 C26 1.516(7) .
C26 C28 1.332(7) 2_547
C26 C27 1.365(8) .
C27 C28 1.394(8) .
C28 C26 1.332(7) 2_547
N1 Cd1 2.314(4) .
N3 Cd1 2.276(4) .
O1 Cd1 2.305(4) .
O2 Cd1 2.317(4) 2_657
O3 Cd1 2.463(4) .
O4 Cd1 2.370(4) .
Cd1 O2 2.317(4) 2_657
