#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/13/7011362.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_7011362
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
'Cd6 (C14 N14)(O1 H2)2(C12 N2 H14)(C4 O1 H10)2'
_chemical_formula_sum            'C34 H38 Cd6 N16 O4'
_chemical_formula_weight         1409.25
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.718(7)
_cell_length_b                   27.232(5)
_cell_length_c                   13.639(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5095(3)
_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       ω
_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       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8164
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        3%
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.491
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.84
_exptl_crystal_density_meas      1.83
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       platlet
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.059
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.170
_refine_ls_R_factor_obs          0.0702
_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)+(0.0873P)²+20.6225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1770
_reflns_number_observed          3443
_reflns_number_total             7422
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            b111059d.txt
_cod_data_source_block           IIb-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        5095.2(32)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7011362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.83374(7) 0.87367(4) -0.00401(7) 0.0291(2) Uani 1 1 d . . .
Cd2 Cd 0.47048(8) 0.80752(4) 0.13743(8) 0.0367(3) Uani 1 1 d . . .
Cd3 Cd 0.72245(8) 0.92530(4) -0.39199(7) 0.0330(3) Uani 1 1 d . . .
N1 N 0.6803(9) 0.8498(5) 0.0429(10) 0.044(3) Uani 1 1 d . . .
C1 C 0.6103(11) 0.8349(6) 0.0751(11) 0.039(4) Uani 1 1 d . . .
N2 N 0.8942(10) 0.8581(5) 0.1538(9) 0.047(3) Uani 1 1 d . . .
C2 C 0.9201(11) 0.8417(7) 0.2245(11) 0.045(4) Uani 1 1 d . . .
N3 N 0.9908(10) 0.8982(5) -0.0518(10) 0.044(3) Uani 1 1 d . . .
C3 C 1.0698(12) 0.9045(5) -0.0725(10) 0.035(3) Uani 1 1 d . . .
N4 N 0.7792(12) 0.9014(5) -0.1590(10) 0.055(4) Uani 1 1 d . . .
C4 C 0.7571(12) 0.9107(6) -0.2346(11) 0.040(4) Uani 1 1 d . . .
N5 N 0.3771(10) 0.8669(5) 0.0374(10) 0.049(3) Uani 1 1 d . . .
C5 C 0.3277(12) 0.8876(6) -0.0100(11) 0.041(4) Uani 1 1 d . . .
N6 N 0.8001(10) 0.9553(5) 0.0500(10) 0.047(3) Uani 1 1 d . . .
C6 C 0.7881(12) 0.9940(6) 0.0736(11) 0.042(4) Uani 1 1 d . . .
N7 N 0.8711(10) 0.7949(5) -0.0553(10) 0.049(4) Uani 1 1 d . . .
C7 C 0.9024(11) 0.7607(6) -0.0829(10) 0.035(3) Uani 1 1 d . . .
O1 O 0.5854(15) 0.7516(6) 0.2528(13) 0.108(6) Uani 1 1 d . . .
N101 N 0.5457(12) 0.9841(6) 0.2489(11) 0.059(4) Uani 1 1 d . . .
C101 C 0.5664(16) 0.9487(7) 0.1856(13) 0.061(5) Uani 1 1 d . . .
H101 H 0.5925 0.9194 0.2087 0.073 Uiso 1 1 calc R . .
C102 C 0.5503(14) 0.9541(6) 0.0864(12) 0.053(5) Uani 1 1 d . . .
H102 H 0.5682 0.9294 0.0430 0.064 Uiso 1 1 calc R . .
C103 C 0.5082(12) 0.9959(5) 0.0529(10) 0.037(3) Uani 1 1 d . . .
C104 C 0.488(2) 1.0334(8) 0.1196(15) 0.098(9) Uani 1 1 d . . .
H104 H 0.4599 1.0625 0.0977 0.117 Uiso 1 1 calc R . .
C105 C 0.508(2) 1.0276(9) 0.2160(16) 0.108(11) Uani 1 1 d . . .
H105 H 0.4966 1.0531 0.2598 0.130 Uiso 1 1 calc R . .
C111 C 0.5646(17) 0.9770(8) 0.3572(14) 0.076(6) Uani 1 1 d . . .
H111 H 0.5179 0.9543 0.3836 0.114 Uiso 1 1 calc R . .
H121 H 0.5588 1.0080 0.3903 0.114 Uiso 1 1 calc R . .
H131 H 0.6292 0.9642 0.3665 0.114 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'
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
_geom_angle_publ_flag
N1 Cd1 N7 91.4(5) . . ?
N1 Cd1 N2 91.0(5) . . ?
N7 Cd1 N2 91.8(5) . . ?
N1 Cd1 N3 179.9(6) . . ?
N7 Cd1 N3 88.7(5) . . ?
N2 Cd1 N3 88.9(5) . . ?
N1 Cd1 N4 92.8(5) . . ?
N7 Cd1 N4 95.5(5) . . ?
N2 Cd1 N4 171.7(5) . . ?
N3 Cd1 N4 87.2(5) . . ?
N1 Cd1 N6 90.0(5) . . ?
N7 Cd1 N6 178.3(5) . . ?
N2 Cd1 N6 87.3(5) . . ?
N3 Cd1 N6 89.9(5) . . ?
N4 Cd1 N6 85.3(5) . . ?
C7 Cd2 C2 120.5(6) 4_465 6_556 ?
C7 Cd2 C1 121.2(6) 4_465 . ?
C2 Cd2 C1 117.0(6) 6_556 . ?
C7 Cd2 N5 98.4(5) 4_465 . ?
C2 Cd2 N5 91.9(5) 6_556 . ?
C1 Cd2 N5 91.0(5) . . ?
C7 Cd2 O1 88.2(5) 4_465 . ?
C2 Cd2 O1 85.6(6) 6_556 . ?
C1 Cd2 O1 84.7(6) . . ?
N5 Cd2 O1 173.4(5) . . ?
C5 Cd3 C3 111.4(5) 6_655 6 ?
C5 Cd3 C4 111.0(6) 6_655 . ?
C3 Cd3 C4 111.4(6) 6 . ?
C5 Cd3 C6 111.5(6) 6_655 2_674 ?
C3 Cd3 C6 98.2(6) 6 2_674 ?
C4 Cd3 C6 112.8(5) . 2_674 ?
C1 N1 Cd1 171.4(14) . . ?
N1 C1 Cd2 178.4(14) . . ?
C2 N2 Cd1 166.8(15) . . ?
N2 C2 Cd2 178.7(16) . 6_656 ?
C3 N3 Cd1 171.9(13) . . ?
N3 C3 Cd3 173.8(14) . 6_655 ?
C4 N4 Cd1 173.9(15) . . ?
N4 C4 Cd3 175.1(15) . . ?
C5 N5 Cd2 169.9(14) . . ?
N5 C5 Cd3 176.4(15) . 6 ?
C6 N6 Cd1 177.0(14) . . ?
N6 C6 Cd3 173.1(14) . 2_675 ?
C7 N7 Cd1 169.0(14) . . ?
N7 C7 Cd2 178.1(14) . 4_565 ?
C101 N101 C105 119.8(16) . . ?
C101 N101 C111 120.5(17) . . ?
C105 N101 C111 119.7(17) . . ?
N101 C101 C102 121.9(17) . . ?
C103 C102 C101 119.3(16) . . ?
C102 C103 C104 118.6(15) . . ?
C102 C103 C103 121.4(17) . 5_675 ?
C104 C103 C103 119.7(18) . 5_675 ?
C105 C104 C103 120.5(19) . . ?
C104 C105 N101 120(2) . . ?
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 N1 2.294(12) . ?
Cd1 N7 2.313(14) . ?
Cd1 N2 2.346(13) . ?
Cd1 N3 2.348(13) . ?
Cd1 N4 2.366(13) . ?
Cd1 N6 2.387(14) . ?
Cd2 C7 2.209(15) 4_465 ?
Cd2 C2 2.210(16) 6_556 ?
Cd2 C1 2.226(16) . ?
Cd2 N5 2.474(14) . ?
Cd2 O1 2.699(17) . ?
Cd3 C5 2.219(17) 6_655 ?
Cd3 C3 2.223(17) 6 ?
Cd3 C4 2.234(14) . ?
Cd3 C6 2.253(17) 2_674 ?
N1 C1 1.131(18) . ?
N2 C2 1.121(18) . ?
C2 Cd2 2.210(16) 6_656 ?
N3 C3 1.133(18) . ?
C3 Cd3 2.223(17) 6_655 ?
N4 C4 1.104(18) . ?
N5 C5 1.09(2) . ?
C5 Cd3 2.219(17) 6 ?
N6 C6 1.11(2) . ?
C6 Cd3 2.253(17) 2_675 ?
N7 C7 1.093(18) . ?
C7 Cd2 2.209(15) 4_565 ?
N101 C101 1.32(2) . ?
N101 C105 1.37(3) . ?
N101 C111 1.51(2) . ?
C101 C102 1.38(2) . ?
C102 C103 1.35(2) . ?
C103 C104 1.40(2) . ?
C103 C103 1.48(3) 5_675 ?
C104 C105 1.35(3) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C102 C103 C103 C102 180.0 . . 5_665 5_665 ?
