#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/87/2008769.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008769
loop_
_publ_author_name
'Kim, Chong-Hyeak'
'Lee, Sueg-Geun'
'Suh, Il-Hwan'
_publ_section_title
;
 A three-dimensional host framework with small tetragonal and large
 hexagonal channels
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1238
_journal_page_last               1241
_journal_paper_doi               10.1107/S0108270199004825
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cd3 (C1 N1)6 (C6 H13 N)2], C7 H8'
_chemical_formula_moiety         'C18 H26 Cd3 N8, C7 H8'
_chemical_formula_sum            'C25 H34 Cd3 N8'
_chemical_formula_weight         783.80
_chemical_name_systematic
;
[bis(cyclohexylamine)cadmium(II) bis{tricyanocadmate(II)}]-toluene (1/1)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.359(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0494(12)
_cell_length_b                   17.475(2)
_cell_length_c                   10.5357(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.70
_cell_volume                     1598.6(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996a)'
_computing_data_reduction        'SHELXTL (Siemens, 1996b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2θ/ω
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3740
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Siemens, 1996a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      1.63
_exptl_crystal_density_method    'flotation in mesitylene/bromoform'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.558
_refine_ls_extinction_coef       0.0279(11)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0487P)²+1.0289P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.105
_refine_ls_wR_factor_obs         0.097
_reflns_number_observed          2301
_reflns_number_total             2910
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1061.cif
_cod_data_source_block           kim1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1598.7(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2008769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 0 0 0 0.0557(2) Uani d S 1 . Cd
Cd2 0.16794(7) 0.2500 0.34898(5) 0.0484(2) Uani d S 1 . Cd
Cd3 0.77230(7) 0.2500 0.66831(5) 0.0486(2) Uani d S 1 . Cd
C1 0.1204(7) 0.1446(4) 0.2312(5) 0.0591(14) Uani d . 1 . C
N1 0.0886(7) 0.0929(3) 0.1643(5) 0.0728(15) Uani d . 1 . N
C2 0.4089(8) 0.2500 0.4689(7) 0.048(2) Uani d S 1 . C
N2 0.5331(9) 0.2500 0.5320(7) 0.070(2) Uani d S 1 . N
C3 0.0212(9) 0.2500 0.4829(7) 0.053(2) Uani d S 1 . C
N3 -0.0628(9) 0.2500 0.5416(8) 0.076(2) Uani d S 1 . N
C4 0.8204(7) 0.1462(3) 0.7905(5) 0.0576(14) Uani d . 1 . C
N4 0.8559(7) 0.0951(3) 0.8568(5) 0.079(2) Uani d . 1 . N
N10 0.2180(8) 0.0304(5) -0.0657(6) 0.103(2) Uani d . 1 . N
H10A 0.2226(8) 0.0818(5) -0.0675(6) 0.123 Uiso calc R 1 . H
H10B 0.2996(8) 0.0149(5) 0.0001(6) 0.123 Uiso calc R 1 . H
C11 0.2441(12) 0.0041(7) -0.1859(9) 0.142(5) Uani d D 1 . C
H11 0.1854(12) -0.0438(7) -0.1982(9) 0.170 Uiso calc R 1 . H
C12 0.1576(17) 0.0457(7) -0.3030(9) 0.177(6) Uani d D 1 . C
H12A 0.1887(17) 0.0990(7) -0.2939(9) 0.212 Uiso calc R 1 . H
H12B 0.0489(17) 0.0435(7) -0.3083(9) 0.212 Uiso calc R 1 . H
C13 0.181(2) 0.0142(11) -0.4324(12) 0.277(14) Uani d D 1 . C
H13A 0.131(2) -0.0352(11) -0.4522(12) 0.333 Uiso calc R 1 . H
H13B 0.135(2) 0.0487(11) -0.5048(12) 0.333 Uiso calc R 1 . H
C14 0.350(2) 0.0060(12) -0.4183(18) 0.280(15) Uani d D 1 . C
H14A 0.403(2) 0.0536(12) -0.3882(18) 0.336 Uiso calc R 1 . H
H14B 0.367(2) -0.0082(12) -0.5020(18) 0.336 Uiso calc R 1 . H
C15 0.404(2) -0.0569(9) -0.3161(15) 0.239(9) Uani d D 1 . C
H15A 0.509(2) -0.0717(9) -0.3116(15) 0.287 Uiso calc R 1 . H
H15B 0.339(2) -0.1016(9) -0.3400(15) 0.287 Uiso calc R 1 . H
C16 0.3968(16) -0.0256(11) -0.1831(13) 0.284(13) Uani d D 1 . C
H16A 0.4245(16) -0.0660(11) -0.1175(13) 0.341 Uiso calc R 1 . H
H16B 0.4720(16) 0.0150(11) -0.1560(13) 0.341 Uiso calc R 1 . H
C21 0.5491(17) 0.2500 1.048(2) 0.119(5) Uani d S 1 . C
C22 0.529(3) 0.2500 0.920(3) 0.205(13) Uani d S 1 . C
H22 0.613(3) 0.2500 0.885(3) 0.246 Uiso calc SR 1 . H
C23 0.371(3) 0.2500 0.8317(17) 0.210(12) Uani d S 1 . C
H23 0.357(3) 0.2500 0.7408(17) 0.252 Uiso calc SR 1 . H
C24 0.2592(19) 0.2500 0.8733(13) 0.119(5) Uani d S 1 . C
H24 0.1618(19) 0.2500 0.8130(13) 0.143 Uiso calc SR 1 . H
C25 0.2701(16) 0.2500 0.9960(12) 0.126(5) Uani d S 1 . C
H25 0.1822(16) 0.2500 1.0252(12) 0.152 Uiso calc SR 1 . H
C26 0.4090(19) 0.2500 1.0820(13) 0.139(6) Uani d S 1 . C
H26 0.4145(19) 0.2500 1.1714(13) 0.167 Uiso calc SR 1 . H
C27 0.7085(19) 0.2500 1.148(2) 0.211(11) Uani d S 1 . C
H27A 0.734(11) 0.301(2) 1.181(17) 0.316 Uiso calc PR 0.50 . H
H27B 0.784(4) 0.233(12) 1.106(6) 0.316 Uiso calc PR 0.50 . H
H27C 0.708(7) 0.216(10) 1.220(11) 0.316 Uiso calc PR 0.50 . H
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 0 -2
1 -10 -2
0 -6 5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N10 Cd1 N10 . 3 180.0 no
N10 Cd1 N1 . . 85.4(2) yes
N10 Cd1 N1 3 . 94.6(2) no
N10 Cd1 N1 . 3 94.6(2) no
N10 Cd1 N1 3 3 85.4(2) no
N1 Cd1 N1 . 3 180.0 no
N10 Cd1 N4 . 3_656 89.4(2) no
N10 Cd1 N4 3 3_656 90.6(2) no
N1 Cd1 N4 . 3_656 90.2(2) no
N1 Cd1 N4 3 3_656 89.8(2) no
N10 Cd1 N4 . 1_454 90.6(2) yes
N10 Cd1 N4 3 1_454 89.4(2) no
N1 Cd1 N4 . 1_454 89.8(2) yes
N1 Cd1 N4 3 1_454 90.2(2) no
N4 Cd1 N4 3_656 1_454 180.0 no
C2 Cd2 C3 . . 108.3(3) yes
C2 Cd2 C1 . 4 109.3(2) no
C3 Cd2 C1 . 4 107.8(2) no
C2 Cd2 C1 . . 109.3(2) yes
C3 Cd2 C1 . . 107.8(2) yes
C1 Cd2 C1 4 . 114.1(3) no
C4 Cd3 C4 4 . 111.4(3) no
C4 Cd3 N2 4 . 111.9(2) no
C4 Cd3 N2 . . 111.9(2) yes
C4 Cd3 N3 4 1_655 106.9(2) no
C4 Cd3 N3 . 1_655 106.9(2) yes
N2 Cd3 N3 . 1_655 107.5(3) yes
N1 C1 Cd2 . . 175.4(5) no
C1 N1 Cd1 . . 170.6(5) no
N2 C2 Cd2 . . 179.4(7) no
C2 N2 Cd3 . . 176.2(7) no
N3 C3 Cd2 . . 174.3(8) no
C3 N3 Cd3 . 1_455 178.0(8) no
N4 C4 Cd3 . . 174.8(6) no
C4 N4 Cd1 . 1_656 164.1(6) no
C11 N10 Cd1 . . 123.8(6) no
C11 N10 H10A . . 106.4(6) no
Cd1 N10 H10A . . 106.4(2) no
C11 N10 H10B . . 106.4(5) no
Cd1 N10 H10B . . 106.4(2) no
H10A N10 H10B . . 106.5 no
N10 C11 C12 . . 114.0(8) no
N10 C11 C16 . . 119.0(9) no
C12 C11 C16 . . 118.2(10) no
N10 C11 H11 . . 99.9(6) no
C12 C11 H11 . . 99.9(9) no
C16 C11 H11 . . 99.9(10) no
C11 C12 C13 . . 113.4(10) no
C11 C12 H12A . . 108.9(8) no
C13 C12 H12A . . 108.9(10) no
C11 C12 H12B . . 108.9(7) no
C13 C12 H12B . . 108.9(10) no
H12A C12 H12B . . 107.7 no
C14 C13 C12 . . 109.6(16) no
C14 C13 H13A . . 109.8(13) no
C12 C13 H13A . . 109.8(10) no
C14 C13 H13B . . 109.8(9) no
C12 C13 H13B . . 109.8(7) no
H13A C13 H13B . . 108.2 no
C13 C14 C15 . . 104.9(14) no
C13 C14 H14A . . 110.8(13) no
C15 C14 H14A . . 110.8(12) no
C13 C14 H14B . . 110.8(10) no
C15 C14 H14B . . 110.8(10) no
H14A C14 H14B . . 108.8 no
C14 C15 C16 . . 107.6(13) no
C14 C15 H15A . . 110.2(10) no
C16 C15 H15A . . 110.2(8) no
C14 C15 H15B . . 110.2(12) no
C16 C15 H15B . . 110.2(11) no
H15A C15 H15B . . 108.5 no
C11 C16 C15 . . 113.2(11) no
C11 C16 H16A . . 108.9(9) no
C15 C16 H16A . . 108.9(9) no
C11 C16 H16B . . 108.9(10) no
C15 C16 H16B . . 108.9(11) no
H16A C16 H16B . . 107.8 no
C22 C21 C26 . . 112.8(17) no
C22 C21 C27 . . 122.7(18) no
C26 C21 C27 . . 124.5(18) no
C21 C22 C23 . . 118.6(14) no
C21 C22 H22 . . 120.7(12) no
C23 C22 H22 . . 120.7(11) no
C24 C23 C22 . . 122.4(17) no
C24 C23 H23 . . 118.8(12) no
C22 C23 H23 . . 118.8(11) no
C23 C24 C25 . . 122.3(17) no
C23 C24 H24 . . 118.8(12) no
C25 C24 H24 . . 118.8(10) no
C24 C25 C26 . . 118.9(14) no
C24 C25 H25 . . 120.6(10) no
C26 C25 H25 . . 120.6(8) no
C25 C26 C21 . . 125.0(13) no
C25 C26 H26 . . 117.5(8) no
C21 C26 H26 . . 117.5(10) no
C21 C27 H27A . . 109.5(2) no
C21 C27 H27B . . 109.5(11) no
H27A C27 H27B . . 109.47(12) no
C21 C27 H27C . . 109.5(9) no
H27A C27 H27C . . 109.47(7) no
H27B C27 H27C . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N10 . 2.329(6) yes
Cd1 N10 3 2.329(6) no
Cd1 N1 . 2.344(5) yes
Cd1 N1 3 2.344(5) no
Cd1 N4 3_656 2.373(5) no
Cd1 N4 1_454 2.373(5) yes
Cd2 C2 . 2.191(7) yes
Cd2 C3 . 2.193(7) yes
Cd2 C1 4 2.194(6) no
Cd2 C1 . 2.194(6) yes
Cd3 C4 4 2.196(6) no
Cd3 C4 . 2.196(6) yes
Cd3 N2 . 2.235(8) yes
Cd3 N3 1_655 2.265(9) yes
C1 N1 . 1.132(7) no
C2 N2 . 1.134(10) no
C3 N3 . 1.107(11) no
N3 Cd3 1_455 2.265(9) no
C4 N4 . 1.123(7) no
N4 Cd1 1_656 2.373(5) no
N10 C11 . 1.428(11) no
N10 H10A . 0.90 no
N10 H10B . 0.90 no
C11 C12 . 1.456(8) no
C11 C16 . 1.469(9) no
C11 H11 . 0.98 no
C12 C13 . 1.538(9) no
C12 H12A . 0.97 no
C12 H12B . 0.97 no
C13 C14 . 1.500(10) no
C13 H13A . 0.97 no
C13 H13B . 0.97 no
C14 C15 . 1.521(10) no
C14 H14A . 0.97 no
C14 H14B . 0.97 no
C15 C16 . 1.523(9) no
C15 H15A . 0.97 no
C15 H15B . 0.97 no
C16 H16A . 0.97 no
C16 H16B . 0.97 no
C21 C22 . 1.31(3) no
C21 C26 . 1.41(2) no
C21 C27 . 1.53(2) no
C22 C23 . 1.47(3) no
C22 H22 . 0.93 no
C23 C24 . 1.21(2) no
C23 H23 . 0.93 no
C24 C25 . 1.27(2) no
C24 H24 . 0.93 no
C25 C26 . 1.33(2) no
C25 H25 . 0.93 no
C26 H26 . 0.93 no
C27 H27A . 0.96 no
C27 H27B . 0.96 no
C27 H27C . 0.96 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 Cd2 C1 N1 . . -151.(7) no
C3 Cd2 C1 N1 . . 91.(7) no
C1 Cd2 C1 N1 4 . -29.(7) no
Cd2 C1 N1 Cd1 . . 11.(10) no
N10 Cd1 N1 C1 . . 88.(3) no
N10 Cd1 N1 C1 3 . -92.(3) no
N1 Cd1 N1 C1 3 . -10.E1(4) no
N4 Cd1 N1 C1 3_656 . 178.(3) no
N4 Cd1 N1 C1 1_454 . -3.(3) no
C3 Cd2 C2 N2 . . 0.0(2) no
C1 Cd2 C2 N2 4 . 117.2(2) no
C1 Cd2 C2 N2 . . -117.2(2) no
Cd2 C2 N2 Cd3 . . 0.0(2) no
C4 Cd3 N2 C2 4 . -62.9(2) no
C4 Cd3 N2 C2 . . 62.9(2) no
N3 Cd3 N2 C2 1_655 . 180.00(2) no
C2 Cd2 C3 N3 . . 180.00(2) no
C1 Cd2 C3 N3 4 . 61.8(2) no
C1 Cd2 C3 N3 . . -61.8(2) no
Cd2 C3 N3 Cd3 . 1_455 180.00(3) no
C4 Cd3 C4 N4 4 . -57.(6) no
N2 Cd3 C4 N4 . . 177.(6) no
N3 Cd3 C4 N4 1_655 . 59.(6) no
Cd3 C4 N4 Cd1 . 1_656 -16.(8) no
N10 Cd1 N10 C11 3 . -2.E1(10) no
N1 Cd1 N10 C11 . . -169.6(8) no
N1 Cd1 N10 C11 3 . 10.4(8) no
N4 Cd1 N10 C11 3_656 . 100.1(8) no
N4 Cd1 N10 C11 1_454 . -79.9(8) no
Cd1 N10 C11 C12 . . 77.9(14) no
Cd1 N10 C11 C16 . . -135.1(12) no
N10 C11 C12 C13 . . -177.1(13) no
C16 C11 C12 C13 . . 36.(2) no
C11 C12 C13 C14 . . -50.(2) no
C12 C13 C14 C15 . . 67.(2) no
C13 C14 C15 C16 . . -69.(2) no
N10 C11 C16 C15 . . 175.8(13) no
C12 C11 C16 C15 . . -39.(2) no
C14 C15 C16 C11 . . 55.(2) no
C26 C21 C22 C23 . . 0.000(14) no
C27 C21 C22 C23 . . 180.000(10) no
C21 C22 C23 C24 . . 0.000(14) no
C22 C23 C24 C25 . . 0.000(11) no
C23 C24 C25 C26 . . 0.000(10) no
C24 C25 C26 C21 . . 0.000(11) no
C22 C21 C26 C25 . . 0.000(10) no
C27 C21 C26 C25 . . 180.000(10) no
