#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208240.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_7208240
loop_
_publ_author_name
'Wang, Nan'
'Ma, Jian-Gong'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Two novel Cd(ii) complexes with unprecedented four- and six-fold
 interpenetration
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5198
_journal_paper_doi               10.1039/c2ce25282a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C26 H23.5 Cd N6 O6'
_chemical_formula_weight         628.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 124.913(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2257(4)
_cell_length_b                   9.4717(3)
_cell_length_c                   21.6848(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2564.40(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9735
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.84448
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0324
_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)+(0.0348P)²+2.2192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                3916
_reflns_number_total             4526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25282a.txt
_cod_data_source_block           p110619c
_cod_original_cell_volume        2564.40(14)
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C26 H23.50 Cd N6 O6'
_cod_database_code               7208240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.208710(17) 1.07203(3) 0.091228(12) 0.02987(10) Uani 1 1 d .
O1 O 0.47287(19) 1.0743(3) 0.15482(13) 0.0400(6) Uani 1 1 d .
O2 O 0.31014(18) 1.0606(3) 0.04732(13) 0.0452(7) Uani 1 1 d .
O3 O 0.23787(19) 1.1389(4) 0.24851(13) 0.0591(9) Uani 1 1 d .
O4 O 0.09963(17) 1.1081(3) 0.13036(12) 0.0396(6) Uani 1 1 d .
O6 O 0.0993(2) 0.8963(3) 0.00184(13) 0.0489(7) Uani 1 1 d .
H6A H 0.1089 0.8179 0.0243 0.073 Uiso 1 1 d R
H6B H 0.0336 0.9205 -0.0214 0.073 Uiso 1 1 d R
O5 O 0.3439(2) 1.2097(3) 0.18677(14) 0.0477(7) Uani 1 1 d .
H5A H 0.4042 1.1877 0.1939 0.072 Uiso 1 1 d R
H5B H 0.3313 1.2982 0.1750 0.072 Uiso 1 1 d R
N1 N 0.2750(2) 0.8579(3) 0.15886(16) 0.0397(7) Uani 1 1 d .
N2 N 0.2351(2) 0.7282(4) 0.12509(17) 0.0479(8) Uani 1 1 d .
N3 N 0.3718(2) 0.6947(3) 0.24183(15) 0.0390(7) Uani 1 1 d .
N4 N 1.1045(2) 0.2316(3) 0.99487(16) 0.0404(7) Uani 1 1 d .
N5 N 1.0841(3) 0.3634(4) 1.00705(18) 0.0683(12) Uani 1 1 d .
N6 N 0.9969(2) 0.3315(3) 0.88566(16) 0.0433(8) Uani 1 1 d .
C1 C 0.3555(3) 0.8344(4) 0.22795(19) 0.0408(9) Uani 1 1 d .
H1 H 0.3963 0.9046 0.2630 0.049 Uiso 1 1 calc R
C2 C 0.2938(3) 0.6335(4) 0.1755(2) 0.0504(10) Uani 1 1 d .
H2 H 0.2840 0.5366 0.1675 0.060 Uiso 1 1 calc R
C3 C 0.4530(3) 0.6286(4) 0.31192(19) 0.0420(9) Uani 1 1 d .
C4 C 0.5224(4) 0.7102(5) 0.3711(2) 0.0755(16) Uani 1 1 d .
H4 H 0.5170 0.8080 0.3667 0.091 Uiso 1 1 calc R
C5 C 0.6020(4) 0.6490(6) 0.4387(2) 0.0817(17) Uani 1 1 d .
H5 H 0.6485 0.7074 0.4791 0.098 Uiso 1 1 calc R
C6 C 0.6144(4) 0.5097(5) 0.4479(2) 0.0653(13) Uani 1 1 d .
C7 C 0.5427(6) 0.4295(5) 0.3877(3) 0.115(3) Uani 1 1 d .
H7 H 0.5474 0.3318 0.3927 0.139 Uiso 1 1 calc R
C8 C 0.4623(5) 0.4879(5) 0.3187(3) 0.093(2) Uani 1 1 d .
H8 H 0.4157 0.4300 0.2780 0.112 Uiso 1 1 calc R
C9 C 0.7038(5) 0.4472(6) 0.5247(3) 0.0860(18) Uani 1 1 d .
H9A H 0.7264 0.3570 0.5171 0.103 Uiso 1 1 calc R
H9B H 0.7651 0.5101 0.5493 0.103 Uiso 1 1 calc R
C10 C 0.6661(5) 0.4281(6) 0.5724(3) 0.0879(18) Uani 1 1 d .
H10A H 0.6160 0.3498 0.5535 0.105 Uiso 1 1 calc R
H10B H 0.6284 0.5124 0.5704 0.105 Uiso 1 1 calc R
C11 C 0.7602(4) 0.3983(6) 0.6553(3) 0.0778(16) Uani 1 1 d U
C12 C 0.7943(4) 0.2684(6) 0.6832(2) 0.0789(16) Uani 1 1 d U
H12 H 0.7654 0.1916 0.6507 0.095 Uiso 1 1 calc R
C13 C 0.8709(4) 0.2447(5) 0.7587(2) 0.0677(14) Uani 1 1 d U
H13 H 0.8878 0.1527 0.7769 0.081 Uiso 1 1 calc R
C14 C 0.9213(3) 0.3534(4) 0.8060(2) 0.0494(10) Uani 1 1 d U
C15 C 0.8928(6) 0.4864(6) 0.7793(3) 0.133(3) Uani 1 1 d U
H15 H 0.9274 0.5632 0.8110 0.159 Uiso 1 1 calc R
C16 C 0.8103(6) 0.5074(7) 0.7032(3) 0.140(3) Uani 1 1 d U
H16 H 0.7897 0.5991 0.6852 0.168 Uiso 1 1 calc R
C17 C 1.0517(3) 0.2142(4) 0.9224(2) 0.0487(10) Uani 1 1 d .
H17 H 1.0519 0.1316 0.8993 0.058 Uiso 1 1 calc R
C18 C 1.0205(4) 0.4203(5) 0.9406(2) 0.0742(16) Uani 1 1 d .
H18 H 0.9947 0.5122 0.9327 0.089 Uiso 1 1 calc R
C19 C 0.4110(3) 1.0575(4) 0.08538(18) 0.0308(8) Uani 1 1 d .
C20 C 0.4577(2) 1.0292(4) 0.04122(17) 0.0287(7) Uani 1 1 d .
C21 C 0.5668(3) 1.0426(4) 0.07436(18) 0.0352(8) Uani 1 1 d .
H21 H 0.6122 1.0712 0.1242 0.042 Uiso 1 1 calc R
C22 C 0.3920(2) 0.9866(4) -0.03314(18) 0.0359(8) Uani 1 1 d .
H22 H 0.3188 0.9775 -0.0558 0.043 Uiso 1 1 calc R
C26 C 0.1411(2) 1.1278(4) 0.19992(17) 0.0313(8) Uani 1 1 d .
C23 C -0.0447(2) 1.1325(4) 0.17371(17) 0.0337(8) Uani 1 1 d .
H23 H -0.0755 1.1317 0.1223 0.040 Uiso 1 1 calc R
C24 C 0.1090(3) 1.1339(4) 0.30067(17) 0.0343(8) Uani 1 1 d .
H24 H 0.1830 1.1361 0.3353 0.041 Uiso 1 1 calc R
C25 C 0.0662(2) 1.1322(4) 0.22445(17) 0.0279(7) 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'
Cd Cd -0.8075 1.2024 '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'
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
O2 Cd1 O4 173.65(10) . .
O2 Cd1 O5 86.06(9) . .
O4 Cd1 O5 92.66(9) . .
O2 Cd1 N4 86.03(10) . 1_464
O4 Cd1 N4 88.24(9) . 1_464
O5 Cd1 N4 103.83(11) . 1_464
O2 Cd1 N1 93.94(10) . .
O4 Cd1 N1 92.36(10) . .
O5 Cd1 N1 94.75(10) . .
N4 Cd1 N1 161.37(11) 1_464 .
O2 Cd1 O6 87.20(10) . .
O4 Cd1 O6 95.09(9) . .
O5 Cd1 O6 168.01(10) . .
N4 Cd1 O6 85.57(11) 1_464 .
N1 Cd1 O6 75.83(10) . .
C19 O2 Cd1 127.1(2) . .
C26 O4 Cd1 119.3(2) . .
Cd1 O6 H6A 109.5 . .
Cd1 O6 H6B 109.3 . .
H6A O6 H6B 109.3 . .
Cd1 O5 H5A 109.5 . .
Cd1 O5 H5B 110.4 . .
H5A O5 H5B 108.6 . .
C1 N1 N2 107.3(3) . .
C1 N1 Cd1 130.3(3) . .
N2 N1 Cd1 122.2(2) . .
C2 N2 N1 106.7(3) . .
C1 N3 C2 104.1(3) . .
C1 N3 C3 126.7(3) . .
C2 N3 C3 129.2(3) . .
C17 N4 N5 107.5(3) . .
C17 N4 Cd1 129.5(3) . 1_646
N5 N4 Cd1 122.9(2) . 1_646
C18 N5 N4 105.9(3) . .
C18 N6 C17 103.5(3) . .
C18 N6 C14 127.2(3) . .
C17 N6 C14 129.0(3) . .
N1 C1 N3 110.8(3) . .
N1 C1 H1 124.6 . .
N3 C1 H1 124.6 . .
N2 C2 N3 111.1(4) . .
N2 C2 H2 124.5 . .
N3 C2 H2 124.5 . .
C8 C3 C4 119.4(4) . .
C8 C3 N3 121.3(4) . .
C4 C3 N3 119.2(4) . .
C3 C4 C5 120.2(4) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 122.4(5) . .
C6 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C5 C6 C7 116.3(4) . .
C5 C6 C9 120.3(5) . .
C7 C6 C9 123.4(5) . .
C6 C7 C8 122.6(5) . .
C6 C7 H7 118.7 . .
C8 C7 H7 118.7 . .
C3 C8 C7 119.0(4) . .
C3 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C10 C9 C6 110.6(5) . .
C10 C9 H9A 109.5 . .
C6 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C9 C10 C11 111.6(5) . .
C9 C10 H10A 109.3 . .
C11 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
C11 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C12 C11 C16 117.0(5) . .
C12 C11 C10 123.5(5) . .
C16 C11 C10 119.5(5) . .
C11 C12 C13 122.1(5) . .
C11 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C14 C13 C12 120.5(4) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 119.1(4) . .
C13 C14 N6 121.4(4) . .
C15 C14 N6 119.2(4) . .
C14 C15 C16 119.2(5) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C11 C16 C15 121.9(6) . .
C11 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
N4 C17 N6 110.8(4) . .
N4 C17 H17 124.6 . .
N6 C17 H17 124.6 . .
N5 C18 N6 112.2(4) . .
N5 C18 H18 123.9 . .
N6 C18 H18 123.9 . .
O1 C19 O2 125.6(3) . .
O1 C19 C20 119.0(3) . .
O2 C19 C20 115.4(3) . .
C22 C20 C21 118.8(3) . .
C22 C20 C19 120.2(3) . .
C21 C20 C19 121.0(3) . .
C22 C21 C20 119.9(3) 3_675 .
C22 C21 H21 120.0 3_675 .
C20 C21 H21 120.0 . .
C21 C22 C20 121.3(3) 3_675 .
C21 C22 H22 119.4 3_675 .
C20 C22 H22 119.4 . .
O3 C26 O4 124.5(3) . .
O3 C26 C25 118.1(3) . .
O4 C26 C25 117.3(3) . .
C24 C23 C25 120.2(3) 2 .
C24 C23 H23 119.9 2 .
C25 C23 H23 119.9 . .
C23 C24 C25 121.6(3) 2 .
C23 C24 H24 119.2 2 .
C25 C24 H24 119.2 . .
C24 C25 C23 118.1(3) . .
C24 C25 C26 119.1(3) . .
C23 C25 C26 122.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.233(2) .
Cd1 O4 2.282(2) .
Cd1 O5 2.312(2) .
Cd1 N4 2.318(3) 1_464
Cd1 N1 2.365(3) .
Cd1 O6 2.368(3) .
O1 C19 1.248(4) .
O2 C19 1.261(4) .
O3 C26 1.231(4) .
O4 C26 1.272(4) .
O6 H6A 0.8537 .
O6 H6B 0.8540 .
O5 H5A 0.8647 .
O5 H5B 0.8651 .
N1 C1 1.301(4) .
N1 N2 1.380(4) .
N2 C2 1.296(5) .
N3 C1 1.349(5) .
N3 C2 1.364(5) .
N3 C3 1.442(4) .
N4 C17 1.302(5) .
N4 N5 1.348(5) .
N4 Cd1 2.318(3) 1_646
N5 C18 1.306(5) .
N6 C18 1.329(5) .
N6 C17 1.344(5) .
N6 C14 1.441(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C8 1.339(6) .
C3 C4 1.345(6) .
C4 C5 1.385(6) .
C4 H4 0.9300 .
C5 C6 1.332(7) .
C5 H5 0.9300 .
C6 C7 1.357(7) .
C6 C9 1.544(6) .
C7 C8 1.396(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.452(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.555(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.338(7) .
C11 C16 1.349(8) .
C12 C13 1.380(6) .
C12 H12 0.9300 .
C13 C14 1.341(6) .
C13 H13 0.9300 .
C14 C15 1.350(7) .
C15 C16 1.403(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.508(4) .
C20 C22 1.384(4) .
C20 C21 1.388(4) .
C21 C22 1.382(5) 3_675
C21 H21 0.9300 .
C22 C21 1.382(5) 3_675
C22 H22 0.9300 .
C26 C25 1.510(4) .
C23 C24 1.375(4) 2
C23 C25 1.392(4) .
C23 H23 0.9300 .
C24 C23 1.375(4) 2
C24 C25 1.387(4) .
C24 H24 0.9300 .
