#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/13/7011367.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_7011367
loop_
_publ_author_name
'Yoshikawa, Hirofumi'
'Nishikiori, Shin-ichi'
'Watanabe, Tokuko'
'Ishida, Toshimasa'
'Watanabe, Go'
'Murakami, Makoto'
'Suwinska, Kinga'
'Luboradzki, Roman'
'Lipkowski, Janusz'
_publ_section_title
;
 Polycyano--polycadmate host clathrates including a methylviologen
 dication. Syntheses, crystal structures and photo-induced reduction of
 methylviologen dication
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1907
_journal_paper_doi               10.1039/b111059d
_journal_year                    2002
_chemical_formula_structural     'Cd2 (C6 N6)(C12 N2 H14)'
_chemical_formula_sum            'C18 H14 Cd2 N8'
_chemical_formula_weight         567.19
_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                 93.169(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.015(4)
_cell_length_b                   14.675(3)
_cell_length_c                   15.0340(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2206.2(10)
_computing_molecular_graphics    'ORTEP3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       'profile data from theta/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3527
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        2%
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.933
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_obs          0.0388
_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)+(0.0387P)²+1.2097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0871
_reflns_number_observed          2265
_reflns_number_total             3233
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            b111059d.txt
_cod_data_source_block           V-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        2206.1(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011367
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 0.0000 0.49447(3) 0.2500 0.03080(12) Uani 1 2 d S . .
Cd2 Cd 0.2500 0.2500 0.0000 0.03618(13) Uani 1 2 d S . .
C1 C 0.1035(5) 0.3995(3) 0.1609(3) 0.0355(9) Uani 1 1 d . . .
N1 N 0.1472(5) 0.3476(3) 0.1145(3) 0.0490(11) Uani 1 1 d . . .
C2 C 0.1338(6) 0.5799(3) 0.3382(3) 0.0431(11) Uani 1 1 d . . .
N2 N 0.1938(5) 0.6228(3) 0.3889(3) 0.0558(12) Uani 1 1 d . . .
C3 C 0.4466(5) 0.3100(3) 0.0385(3) 0.0386(10) Uani 1 1 d . . .
N3 N 0.5482(5) 0.3389(3) 0.0622(4) 0.0563(12) Uani 1 1 d . . .
N101 N 0.2448(4) 0.1037(3) 0.4231(3) 0.0341(8) Uani 1 1 d . . .
C101 C 0.2358(5) 0.1765(3) 0.3681(3) 0.0410(11) Uani 1 1 d . . .
H101 H 0.2962 0.2244 0.3759 0.049 Uiso 1 1 calc R . .
C102 C 0.1385(5) 0.1799(3) 0.3012(3) 0.0409(11) Uani 1 1 d . . .
H102 H 0.1303 0.2310 0.2647 0.049 Uiso 1 1 calc R . .
C103 C 0.0517(5) 0.1069(3) 0.2877(3) 0.0337(9) Uani 1 1 d . . .
C104 C 0.0633(5) 0.0338(3) 0.3454(3) 0.0381(10) Uani 1 1 d . . .
H104 H 0.0055 -0.0155 0.3382 0.046 Uiso 1 1 calc R . .
C105 C 0.1593(5) 0.0345(3) 0.4126(3) 0.0398(11) Uani 1 1 d . . .
H105 H 0.1656 -0.0143 0.4521 0.048 Uiso 1 1 calc R . .
C111 C 0.3495(5) 0.1025(4) 0.4970(4) 0.0490(13) Uani 1 1 d . . .
H111 H 0.4145 0.1490 0.4871 0.073 Uiso 1 1 calc R . .
H121 H 0.3926 0.0441 0.4992 0.073 Uiso 1 1 calc R . .
H131 H 0.3092 0.1138 0.5524 0.073 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'
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'
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
C2 Cd1 C2 111.3(3) . 2 ?
C2 Cd1 C1 115.27(18) . . ?
C2 Cd1 C1 106.23(17) 2 . ?
C2 Cd1 C1 106.23(17) . 2 ?
C2 Cd1 C1 115.27(18) 2 2 ?
C1 Cd1 C1 102.6(2) . 2 ?
C3 Cd2 C3 180.0 . 7 ?
C3 Cd2 N1 89.20(17) . . ?
C3 Cd2 N1 90.80(17) 7 . ?
C3 Cd2 N1 90.80(17) . 7 ?
C3 Cd2 N1 89.20(17) 7 7 ?
N1 Cd2 N1 180.00(14) . 7 ?
C3 Cd2 N2 92.34(17) . 6_565 ?
C3 Cd2 N2 87.66(17) 7 6_565 ?
N1 Cd2 N2 86.99(15) . 6_565 ?
N1 Cd2 N2 93.01(15) 7 6_565 ?
C3 Cd2 N2 87.66(17) . 4_545 ?
C3 Cd2 N2 92.34(17) 7 4_545 ?
N1 Cd2 N2 93.01(15) . 4_545 ?
N1 Cd2 N2 86.99(15) 7 4_545 ?
N2 Cd2 N2 180.0(2) 6_565 4_545 ?
N1 C1 Cd1 174.7(5) . . ?
C1 N1 Cd2 172.7(4) . . ?
N2 C2 Cd1 173.8(5) . . ?
C2 N2 Cd2 159.5(5) . 4 ?
N3 C3 Cd2 176.7(5) . . ?
C105 N101 C101 120.6(4) . . ?
C105 N101 C111 120.2(4) . . ?
C101 N101 C111 119.1(4) . . ?
N101 C101 C102 120.1(4) . . ?
C101 C102 C103 119.8(4) . . ?
C104 C103 C102 118.5(4) . . ?
C104 C103 C103 120.5(3) . 2 ?
C102 C103 C103 120.9(3) . 2 ?
C105 C104 C103 119.6(4) . . ?
N101 C105 C104 121.2(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 C2 2.220(5) . ?
Cd1 C2 2.220(5) 2 ?
Cd1 C1 2.228(5) . ?
Cd1 C1 2.228(5) 2 ?
Cd2 C3 2.205(5) . ?
Cd2 C3 2.205(5) 7 ?
Cd2 N1 2.504(4) . ?
Cd2 N1 2.504(4) 7 ?
Cd2 N2 2.548(5) 6_565 ?
Cd2 N2 2.548(5) 4_545 ?
C1 N1 1.137(6) . ?
C2 N2 1.134(7) . ?
N2 Cd2 2.548(5) 4 ?
C3 N3 1.141(7) . ?
N101 C105 1.332(6) . ?
N101 C101 1.352(6) . ?
N101 C111 1.485(6) . ?
C101 C102 1.361(7) . ?
C102 C103 1.387(6) . ?
C103 C104 1.380(6) . ?
C103 C103 1.493(9) 2 ?
C104 C105 1.356(7) . ?
