#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:52:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180402 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207129.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_7207129
loop_
_publ_author_name
'Cheng, Jian-Jr'
'Chang, Ya-Ting'
'Wu, Chia-Jun'
'Hsu, Yi-Fen'
'Lin, Chia-Her'
'Proserpio, Davide M.'
'Chen, Jhy-Der'
_publ_section_title
;
 Highly interpenetrated diamondoid nets of Zn(ii) and Cd(ii) coordination
 networks from mixed ligands
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              537
_journal_paper_doi               10.1039/c1ce06019h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C24 H26 Cd N4 O8'
_chemical_formula_weight         610.89
_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                92.714(13)
_cell_angle_beta                 106.281(16)
_cell_angle_gamma                107.242(14)
_cell_formula_units_Z            2
_cell_length_a                   9.0807(15)
_cell_length_b                   11.3600(16)
_cell_length_c                   13.2607(19)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.40
_cell_measurement_theta_min      4.62
_cell_volume                     1241.3(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5290
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.8579
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0236
_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)+(0.0229P)²+0.6370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                4128
_reflns_number_total             4384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06019h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1241.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207129
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
Cd Cd 0.044489(18) 0.198438(13) 0.672498(11) 0.02657(6) Uani 1 1 d .
O1 O 0.4474(3) -0.19942(19) 0.98036(16) 0.0671(7) Uani 1 1 d .
O2 O -0.6817(3) 0.1804(2) 0.23393(18) 0.0650(6) Uani 1 1 d .
O3 O 0.0771(3) 0.26310(18) 0.84519(15) 0.0507(5) Uani 1 1 d .
O4 O -0.0262(3) 0.37317(19) 0.73287(15) 0.0559(5) Uani 1 1 d .
O5 O 0.3486(3) 0.3158(2) 0.69401(16) 0.0592(6) Uani 1 1 d .
O6 O 0.1481(2) 0.2850(2) 0.54937(16) 0.0593(6) Uani 1 1 d .
N1 N 0.1097(2) 0.02785(17) 0.72338(15) 0.0319(4) Uani 1 1 d .
N2 N 0.2920(3) -0.26349(18) 0.80962(16) 0.0357(4) Uani 1 1 d .
H2A H 0.2593 -0.3238 0.7585 0.043 Uiso 1 1 calc R
N3 N -0.2085(2) 0.12832(19) 0.54885(16) 0.0350(4) Uani 1 1 d .
N4 N -0.5985(2) 0.0121(2) 0.26807(16) 0.0377(5) Uani 1 1 d .
H4A H -0.6204 -0.0647 0.2438 0.045 Uiso 1 1 calc R
C1 C 0.2312(3) 0.0440(2) 0.81288(18) 0.0335(5) Uani 1 1 d .
H1A H 0.2745 0.1219 0.8542 0.040 Uiso 1 1 calc R
C2 C 0.2966(3) -0.0471(2) 0.84806(18) 0.0339(5) Uani 1 1 d .
H2B H 0.3817 -0.0304 0.9109 0.041 Uiso 1 1 calc R
C3 C 0.2328(3) -0.1646(2) 0.78762(18) 0.0297(5) Uani 1 1 d .
C4 C 0.1051(3) -0.1827(2) 0.6950(2) 0.0374(5) Uani 1 1 d .
H4B H 0.0576 -0.2601 0.6529 0.045 Uiso 1 1 calc R
C5 C 0.0501(3) -0.0864(2) 0.6664(2) 0.0398(6) Uani 1 1 d .
H5A H -0.0341 -0.1003 0.6034 0.048 Uiso 1 1 calc R
C6 C 0.3951(3) -0.2767(2) 0.9019(2) 0.0403(6) Uani 1 1 d .
C7 C 0.4400(4) -0.3942(2) 0.8968(2) 0.0463(6) Uani 1 1 d .
H7A H 0.5317 -0.3791 0.8698 0.056 Uiso 1 1 calc R
H7B H 0.3497 -0.4593 0.8475 0.056 Uiso 1 1 calc R
C8 C 0.4829(3) -0.4387(2) 1.0041(2) 0.0414(6) Uani 1 1 d .
H8A H 0.3939 -0.4490 1.0333 0.062 Uiso 1 1 calc R
H8B H 0.5777 -0.3761 1.0523 0.062 Uiso 1 1 calc R
C9 C -0.2731(3) 0.0109(2) 0.4992(2) 0.0414(6) Uani 1 1 d .
H9A H -0.2282 -0.0479 0.5291 0.050 Uiso 1 1 calc R
C10 C -0.4004(3) -0.0283(2) 0.4078(2) 0.0393(6) Uani 1 1 d .
H10A H -0.4387 -0.1110 0.3764 0.047 Uiso 1 1 calc R
C11 C -0.4721(3) 0.0567(2) 0.36229(18) 0.0327(5) Uani 1 1 d .
C12 C -0.4112(3) 0.1789(2) 0.41439(19) 0.0371(5) Uani 1 1 d .
H12A H -0.4574 0.2385 0.3882 0.045 Uiso 1 1 calc R
C13 C -0.2809(3) 0.2089(2) 0.50560(19) 0.0365(5) Uani 1 1 d .
H13A H -0.2405 0.2906 0.5394 0.044 Uiso 1 1 calc R
C14 C -0.6933(3) 0.0736(2) 0.20820(19) 0.0382(5) Uani 1 1 d .
C15 C -0.8130(3) -0.0089(3) 0.1085(2) 0.0438(6) Uani 1 1 d .
H15A H -0.8720 -0.0859 0.1281 0.053 Uiso 1 1 calc R
H15B H -0.7532 -0.0297 0.0640 0.053 Uiso 1 1 calc R
C16 C -0.9341(3) 0.0475(2) 0.0441(2) 0.0407(6) Uani 1 1 d .
H16A H -0.8782 0.1163 0.0137 0.061 Uiso 1 1 calc R
H16B H -0.9831 0.0801 0.0905 0.061 Uiso 1 1 calc R
C17 C 0.0209(3) 0.3498(2) 0.8257(2) 0.0401(6) Uani 1 1 d .
C18 C 0.0101(3) 0.4285(2) 0.9160(2) 0.0375(5) Uani 1 1 d .
C19 C -0.0416(4) 0.5304(3) 0.8983(2) 0.0458(6) Uani 1 1 d .
H19A H -0.0698 0.5511 0.8301 0.069 Uiso 1 1 calc R
C20 C 0.0516(4) 0.3979(2) 1.0174(2) 0.0463(6) Uani 1 1 d .
H20A H 0.0863 0.3291 1.0294 0.070 Uiso 1 1 calc R
C21 C 0.2947(3) 0.3340(2) 0.60180(19) 0.0350(5) Uani 1 1 d .
C22 C 0.4022(3) 0.4192(2) 0.54846(19) 0.0345(5) Uani 1 1 d .
C23 C 0.5585(4) 0.4880(4) 0.6045(3) 0.0710(11) Uani 1 1 d .
H23A H 0.6000 0.4809 0.6756 0.107 Uiso 1 1 calc R
C24 C 0.3451(4) 0.4319(4) 0.4443(3) 0.0714(11) Uani 1 1 d .
H24A H 0.2391 0.3858 0.4053 0.107 Uiso 1 1 calc R
O7 O -0.6150(3) -0.2357(2) 0.18626(19) 0.0654(6) Uani 1 1 d .
H7E H -0.6060 -0.2320 0.1243 0.078 Uiso 1 1 d R
H7F H -0.5512 -0.2724 0.2198 0.078 Uiso 1 1 d R
O8 O 0.1101(4) -0.4564(2) 0.6216(2) 0.0786(8) Uani 1 1 d .
H8C H 0.060(5) -0.515(4) 0.663(4) 0.094 Uiso 1 1 d .
H8D H 0.075(6) -0.491(4) 0.569(3) 0.094 Uiso 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'
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
O6 Cd N1 115.39(8) . .
O6 Cd O3 134.17(8) . .
N1 Cd O3 89.02(7) . .
O6 Cd N3 89.77(8) . .
N1 Cd N3 106.97(7) . .
O3 Cd N3 120.95(8) . .
O6 Cd O4 97.58(8) . .
N1 Cd O4 143.20(7) . .
O3 Cd O4 55.06(7) . .
N3 Cd O4 88.10(7) . .
O6 Cd O5 52.56(7) . .
N1 Cd O5 89.90(7) . .
O3 Cd O5 92.11(8) . .
N3 Cd O5 142.25(7) . .
O4 Cd O5 98.30(8) . .
O6 Cd C17 118.18(9) . .
N1 Cd C17 116.01(8) . .
O3 Cd C17 27.36(8) . .
N3 Cd C17 105.62(8) . .
O4 Cd C17 27.70(8) . .
O5 Cd C17 96.12(8) . .
C17 O3 Cd 95.19(16) . .
C17 O4 Cd 88.18(16) . .
C21 O5 Cd 83.94(15) . .
C21 O6 Cd 101.52(16) . .
C1 N1 C5 115.9(2) . .
C1 N1 Cd 117.48(15) . .
C5 N1 Cd 126.19(16) . .
C6 N2 C3 128.1(2) . .
C6 N2 H2A 115.9 . .
C3 N2 H2A 115.9 . .
C9 N3 C13 115.8(2) . .
C9 N3 Cd 121.78(16) . .
C13 N3 Cd 120.63(16) . .
C14 N4 C11 129.0(2) . .
C14 N4 H4A 115.5 . .
C11 N4 H4A 115.5 . .
N1 C1 C2 124.4(2) . .
N1 C1 H1A 117.8 . .
C2 C1 H1A 117.8 . .
C1 C2 C3 118.7(2) . .
C1 C2 H2B 120.7 . .
C3 C2 H2B 120.7 . .
C4 C3 N2 117.3(2) . .
C4 C3 C2 117.4(2) . .
N2 C3 C2 125.2(2) . .
C5 C4 C3 119.5(2) . .
C5 C4 H4B 120.2 . .
C3 C4 H4B 120.2 . .
N1 C5 C4 124.2(2) . .
N1 C5 H5A 117.9 . .
C4 C5 H5A 117.9 . .
O1 C6 N2 122.4(2) . .
O1 C6 C7 123.4(2) . .
N2 C6 C7 114.2(2) . .
C6 C7 C8 112.7(2) . .
C6 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
C6 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C7 C8 C8 111.8(3) . 2_647
C7 C8 H8A 109.2 . .
C8 C8 H8A 109.2 2_647 .
C7 C8 H8B 109.3 . .
C8 C8 H8B 109.2 2_647 .
H8A C8 H8B 107.9 . .
N3 C9 C10 124.4(2) . .
N3 C9 H9A 117.8 . .
C10 C9 H9A 117.8 . .
C9 C10 C11 119.2(2) . .
C9 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
N4 C11 C10 116.6(2) . .
N4 C11 C12 125.7(2) . .
C10 C11 C12 117.7(2) . .
C13 C12 C11 118.3(2) . .
C13 C12 H12A 120.8 . .
C11 C12 H12A 120.8 . .
N3 C13 C12 124.5(2) . .
N3 C13 H13A 117.8 . .
C12 C13 H13A 117.8 . .
O2 C14 N4 123.4(2) . .
O2 C14 C15 125.0(2) . .
N4 C14 C15 111.6(2) . .
C14 C15 C16 114.8(2) . .
C14 C15 H15A 108.6 . .
C16 C15 H15A 108.6 . .
C14 C15 H15B 108.6 . .
C16 C15 H15B 108.6 . .
H15A C15 H15B 107.5 . .
C15 C16 C16 111.6(3) . 2_355
C15 C16 H16A 109.3 . .
C16 C16 H16A 109.3 2_355 .
C15 C16 H16B 109.3 . .
C16 C16 H16B 109.3 2_355 .
H16A C16 H16B 108.0 . .
O3 C17 O4 121.6(2) . .
O3 C17 C18 118.9(2) . .
O4 C17 C18 119.5(2) . .
O3 C17 Cd 57.45(13) . .
O4 C17 Cd 64.12(14) . .
C18 C17 Cd 176.3(2) . .
C19 C18 C20 119.9(2) . .
C19 C18 C17 120.5(2) . .
C20 C18 C17 119.6(2) . .
C18 C19 C20 119.9(3) . 2_567
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 2_567 .
C18 C20 C19 120.2(3) . 2_567
C18 C20 H20A 119.9 . .
C19 C20 H20A 119.9 2_567 .
O5 C21 O6 121.5(2) . .
O5 C21 C22 121.3(2) . .
O6 C21 C22 117.2(2) . .
C24 C22 C23 118.3(3) . .
C24 C22 C21 121.0(2) . .
C23 C22 C21 120.6(2) . .
C22 C23 C24 120.3(3) . 2_666
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 2_666 .
C22 C24 C23 121.4(3) . 2_666
C22 C24 H24A 119.3 . .
C23 C24 H24A 119.3 2_666 .
H7E O7 H7F 108.3 . .
H8C O8 H8D 102(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd O6 2.232(2) .
Cd N1 2.2674(19) .
Cd O3 2.2810(19) .
Cd N3 2.298(2) .
Cd O4 2.426(2) .
Cd O5 2.613(2) .
Cd C17 2.695(2) .
O1 C6 1.212(3) .
O2 C14 1.210(3) .
O3 C17 1.244(3) .
O4 C17 1.253(3) .
O5 C21 1.235(3) .
O6 C21 1.254(3) .
N1 C1 1.336(3) .
N1 C5 1.345(3) .
N2 C6 1.362(3) .
N2 C3 1.391(3) .
N2 H2A 0.8600 .
N3 C9 1.339(3) .
N3 C13 1.339(3) .
N4 C14 1.373(3) .
N4 C11 1.388(3) .
N4 H4A 0.8600 .
C1 C2 1.376(3) .
C1 H1A 0.9300 .
C2 C3 1.393(3) .
C2 H2B 0.9300 .
C3 C4 1.390(3) .
C4 C5 1.359(3) .
C4 H4B 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.510(3) .
C7 C8 1.518(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C8 1.520(5) 2_647
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.364(3) .
C9 H9A 0.9300 .
C10 C11 1.389(3) .
C10 H10A 0.9300 .
C11 C12 1.396(3) .
C12 C13 1.378(3) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.510(3) .
C15 C16 1.515(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C16 1.515(5) 2_355
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.503(3) .
C18 C19 1.379(4) .
C18 C20 1.382(4) .
C19 C20 1.391(4) 2_567
C19 H19A 0.9300 .
C20 C19 1.391(4) 2_567
C20 H20A 0.9300 .
C21 C22 1.510(3) .
C22 C24 1.363(4) .
C22 C23 1.369(4) .
C23 C24 1.383(4) 2_666
C23 H23A 0.9300 .
C24 C23 1.383(4) 2_666
C24 H24A 0.9300 .
O7 H7E 0.8501 .
O7 H7F 0.8503 .
O8 H8C 0.97(5) .
O8 H8D 0.72(4) .
