#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011366.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_7011366
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     'Cd3 (C7 N7 Cl1)(C12 N2 H14)(O1 H2)2'
_chemical_formula_sum            'C19 H18 Cd3 Cl N9 O2'
_chemical_formula_weight         777.10
_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                96.96(4)
_cell_angle_beta                 116.23(2)
_cell_angle_gamma                115.54(3)
_cell_formula_units_Z            2
_cell_length_a                   8.668(2)
_cell_length_b                   24.152(13)
_cell_length_c                   8.438(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1319.5(12)
_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       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8168
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        2%
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.513
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_meas      1.93
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.198
_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     310
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_obs          0.0553
_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)+(0.0788P)²+1.7991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1358
_reflns_number_observed          4691
_reflns_number_total             7697
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            b111059d.txt
_cod_data_source_block           IV-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        1319.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19 H18 Cd3 Cl1 N9 O2 '
_cod_database_code               7011366
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.0000 0.02967(19) Uani 1 2 d S . .
Cd2 Cd 0.0000 0.0000 0.5000 0.0321(2) Uani 1 2 d S . .
Cd3 Cd -0.11759(9) 0.13513(3) 0.00141(9) 0.03273(16) Uani 1 1 d . . .
Cd4 Cd 0.15062(9) 0.32047(3) -0.29617(8) 0.03065(15) Uani 1 1 d . . .
Cl1 Cl 0.0843(4) 0.44652(13) 0.2477(3) 0.0454(5) Uani 1 1 d . . .
N1 N 0.0216(13) 0.4258(4) -0.1920(12) 0.0449(19) Uani 1 1 d . . .
C1 C 0.0551(13) 0.3895(4) -0.2400(12) 0.0359(18) Uani 1 1 d . . .
N2 N 0.6442(11) 0.4211(4) -0.1399(12) 0.0445(19) Uani 1 1 d . . .
C2 C 0.4808(12) 0.3854(4) -0.1897(12) 0.0360(18) Uani 1 1 d . . .
N3 N 0.0831(14) 0.2569(5) -0.1319(13) 0.055(2) Uani 1 1 d . . .
C3 C 0.0295(13) 0.2219(4) -0.0648(12) 0.0322(17) Uani 1 1 d . . .
N4 N -0.0885(14) 0.2227(5) 0.2488(13) 0.054(2) Uani 1 1 d . . .
C4 C -0.0208(13) 0.2558(4) 0.3969(13) 0.0350(18) Uani 1 1 d . . .
N5 N 0.0390(18) 0.0798(6) 0.3413(15) 0.066(3) Uani 1 1 d . . .
C5 C -0.0019(16) 0.1012(5) 0.2302(15) 0.046(2) Uani 1 1 d . . .
N6 N -0.0738(14) 0.0778(5) 0.7900(13) 0.052(2) Uani 1 1 d . . .
C6 C -0.0395(13) 0.0557(5) 0.6967(13) 0.040(2) Uani 1 1 d . . .
N7 N 0.3735(14) 0.0624(5) 0.7283(13) 0.054(2) Uani 1 1 d . . .
C7 C 0.5418(13) 0.0866(5) 0.8199(12) 0.0365(19) Uani 1 1 d . . .
C101 C 0.5692(16) 0.6116(5) 0.6507(16) 0.048(2) Uani 1 1 d . . .
H101 H 0.6507 0.6004 0.6298 0.072 Uiso 1 1 calc R . .
C102 C 0.5723(15) 0.6677(5) 0.6276(14) 0.046(2) Uani 1 1 d . . .
H102 H 0.6499 0.6926 0.5847 0.070 Uiso 1 1 calc R . .
C103 C 0.4601(13) 0.6869(5) 0.6683(12) 0.0370(19) Uani 1 1 d . . .
C104 C 0.3340(15) 0.6441(5) 0.7144(15) 0.047(2) Uani 1 1 d . . .
H104 H 0.2515 0.6540 0.7373 0.070 Uiso 1 1 calc R . .
C105 C 0.3287(14) 0.5864(5) 0.7270(14) 0.044(2) Uani 1 1 d . . .
H105 H 0.2390 0.5571 0.7528 0.066 Uiso 1 1 calc R . .
C106 C 0.5505(16) 0.8550(5) 0.8351(15) 0.049(2) Uani 1 1 d . . .
H106 H 0.5921 0.8859 0.9463 0.073 Uiso 1 1 calc R . .
C107 C 0.5416(15) 0.7961(6) 0.8341(14) 0.048(2) Uani 1 1 d . . .
H107 H 0.5788 0.7878 0.9458 0.072 Uiso 1 1 calc R . .
C108 C 0.4784(12) 0.7498(5) 0.6695(12) 0.0350(18) Uani 1 1 d . . .
C109 C 0.4306(15) 0.7647(5) 0.5078(14) 0.049(2) Uani 1 1 d . . .
H109 H 0.3904 0.7350 0.3953 0.074 Uiso 1 1 calc R . .
C110 C 0.4430(18) 0.8236(6) 0.5147(15) 0.063(3) Uani 1 1 d . . .
H110 H 0.4123 0.8338 0.4062 0.094 Uiso 1 1 calc R . .
C111 C 0.4525(16) 0.5144(6) 0.7315(15) 0.051(2) Uani 1 1 d . . .
H111 H 0.5611 0.5142 0.7270 0.061 Uiso 1 1 calc R . .
H121 H 0.3235 0.4747 0.6325 0.061 Uiso 1 1 calc R . .
H131 H 0.4737 0.5158 0.8540 0.061 Uiso 1 1 calc R . .
C112 C 0.499(3) 0.9279(8) 0.670(3) 0.099(5) Uani 1 1 d . . .
H112 H 0.3782 0.9227 0.6605 0.119 Uiso 1 1 calc R . .
H122 H 0.4992 0.9356 0.5613 0.119 Uiso 1 1 calc R . .
H132 H 0.6185 0.9651 0.7851 0.119 Uiso 1 1 calc R . .
N101 N 0.4514(11) 0.5736(4) 0.7021(10) 0.0360(16) Uani 1 1 d . . .
N102 N 0.4986(13) 0.8668(5) 0.6752(14) 0.053(2) Uani 1 1 d . . .
O1 O -0.2580(14) 0.2868(5) -0.0482(12) 0.075(3) Uani 1 1 d . . .
H11 H -0.1590 0.3328 0.0360 0.112 Uiso 1 1 calc . . .
H12 H -0.2087 0.2784 -0.1262 0.112 Uiso 1 1 calc . . .
O2 O -0.680(3) 0.2292(9) -0.284(3) 0.210(9) Uani 1 1 calc . . .
H21 H -0.5341 0.2492 -0.2055 0.314 Uiso 1 1 calc . . .
H22 H -0.7355 0.2033 -0.4136 0.314 Uiso 1 1 calc . . .
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'
Cl Cl 0.1484 0.1585 '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
N2 Cd1 N2 180.0 2_665 1_455 ?
N2 Cd1 N1 87.8(3) 2_665 . ?
N2 Cd1 N1 92.2(3) 1_455 . ?
N2 Cd1 N1 92.2(3) 2_665 2_565 ?
N2 Cd1 N1 87.8(3) 1_455 2_565 ?
N1 Cd1 N1 180.0 . 2_565 ?
N2 Cd1 Cl1 88.6(2) 2_665 2_565 ?
N2 Cd1 Cl1 91.4(2) 1_455 2_565 ?
N1 Cd1 Cl1 92.6(2) . 2_565 ?
N1 Cd1 Cl1 87.4(2) 2_565 2_565 ?
N2 Cd1 Cl1 91.4(2) 2_665 . ?
N2 Cd1 Cl1 88.6(2) 1_455 . ?
N1 Cd1 Cl1 87.4(2) . . ?
N1 Cd1 Cl1 92.6(2) 2_565 . ?
Cl1 Cd1 Cl1 180.0 2_565 . ?
C6 Cd2 C6 180.0 2_556 . ?
C6 Cd2 N7 87.5(3) 2_556 . ?
C6 Cd2 N7 92.5(3) . . ?
C6 Cd2 N7 92.5(3) 2_556 2_556 ?
C6 Cd2 N7 87.5(3) . 2_556 ?
N7 Cd2 N7 180.0 . 2_556 ?
C6 Cd2 N5 87.1(3) 2_556 . ?
C6 Cd2 N5 92.9(3) . . ?
N7 Cd2 N5 90.6(4) . . ?
N7 Cd2 N5 89.4(4) 2_556 . ?
C6 Cd2 N5 92.9(3) 2_556 2_556 ?
C6 Cd2 N5 87.1(3) . 2_556 ?
N7 Cd2 N5 89.4(4) . 2_556 ?
N7 Cd2 N5 90.6(4) 2_556 2_556 ?
N5 Cd2 N5 180.0 . 2_556 ?
C5 Cd3 C3 133.7(4) . . ?
C5 Cd3 C7 116.3(4) . 1_454 ?
C3 Cd3 C7 108.9(3) . 1_454 ?
C5 Cd3 N6 96.4(4) . 1_554 ?
C3 Cd3 N6 85.1(3) . 1_554 ?
C7 Cd3 N6 99.9(3) 1_454 1_554 ?
C5 Cd3 N4 87.0(4) . . ?
C3 Cd3 N4 83.1(3) . . ?
C7 Cd3 N4 90.2(3) 1_454 . ?
N6 Cd3 N4 166.5(3) 1_554 . ?
C2 Cd4 C4 108.4(3) . 1_554 ?
C2 Cd4 C1 105.9(3) . . ?
C4 Cd4 C1 115.0(3) 1_554 . ?
C2 Cd4 N3 115.5(3) . . ?
C4 Cd4 N3 109.5(3) 1_554 . ?
C1 Cd4 N3 102.6(3) . . ?
C1 N1 Cd1 162.6(8) . . ?
N1 C1 Cd4 172.7(8) . . ?
C2 N2 Cd1 173.9(8) . 1_655 ?
N2 C2 Cd4 175.3(8) . . ?
C3 N3 Cd4 173.1(8) . . ?
N3 C3 Cd3 166.9(8) . . ?
C4 N4 Cd3 153.2(8) . . ?
N4 C4 Cd4 172.3(8) . 1_556 ?
C5 N5 Cd2 159.3(10) . . ?
N5 C5 Cd3 173.6(10) . . ?
C6 N6 Cd3 174.5(9) . 1_556 ?
N6 C6 Cd2 173.6(9) . . ?
C7 N7 Cd2 173.5(9) . . ?
N7 C7 Cd3 179.1(9) . 1_656 ?
N101 C101 C102 120.7(8) . . ?
C101 C102 C103 120.2(8) . . ?
C104 C103 C102 116.5(9) . . ?
C104 C103 C108 121.3(8) . . ?
C102 C103 C108 122.2(8) . . ?
C103 C104 C105 121.1(8) . . ?
N101 C105 C104 119.7(8) . . ?
N102 C106 C107 119.3(10) . . ?
C108 C107 C106 120.8(9) . . ?
C107 C108 C109 118.1(9) . . ?
C107 C108 C103 120.1(8) . . ?
C109 C108 C103 121.8(9) . . ?
C110 C109 C108 119.5(10) . . ?
N102 C110 C109 121.2(9) . . ?
C105 N101 C101 121.5(8) . . ?
C105 N101 C111 118.0(8) . . ?
C101 N101 C111 120.5(8) . . ?
C106 N102 C110 121.2(10) . . ?
C106 N102 C112 120.4(11) . . ?
C110 N102 C112 118.4(11) . . ?
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 N2 2.388(7) 2_665 ?
Cd1 N2 2.388(7) 1_455 ?
Cd1 N1 2.392(7) . ?
Cd1 N1 2.392(7) 2_565 ?
Cd1 Cl1 2.586(2) 2_565 ?
Cd1 Cl1 2.586(2) . ?
Cd2 C6 2.244(9) 2_556 ?
Cd2 C6 2.244(9) . ?
Cd2 N7 2.457(9) . ?
Cd2 N7 2.457(9) 2_556 ?
Cd2 N5 2.467(9) . ?
Cd2 N5 2.467(9) 2_556 ?
Cd3 C5 2.187(9) . ?
Cd3 C3 2.223(8) . ?
Cd3 C7 2.240(9) 1_454 ?
Cd3 N6 2.387(9) 1_554 ?
Cd3 N4 2.627(9) . ?
Cd4 C2 2.230(8) . ?
Cd4 C4 2.230(9) 1_554 ?
Cd4 C1 2.244(9) . ?
Cd4 N3 2.254(10) . ?
N1 C1 1.121(11) . ?
N2 C2 1.122(11) . ?
N2 Cd1 2.388(7) 1_655 ?
N3 C3 1.122(12) . ?
N4 C4 1.118(12) . ?
C4 Cd4 2.230(9) 1_556 ?
N5 C5 1.121(12) . ?
N6 C6 1.112(12) . ?
N6 Cd3 2.387(9) 1_556 ?
N7 C7 1.107(12) . ?
C7 Cd3 2.240(9) 1_656 ?
C101 N101 1.324(12) . ?
C101 C102 1.383(14) . ?
C102 C103 1.387(13) . ?
C103 C104 1.384(12) . ?
C103 C108 1.456(13) . ?
C104 C105 1.392(14) . ?
C105 N101 1.319(11) . ?
C106 N102 1.330(13) . ?
C106 C107 1.391(15) . ?
C107 C108 1.379(13) . ?
C108 C109 1.381(12) . ?
C109 C110 1.372(16) . ?
C110 N102 1.342(15) . ?
C111 N101 1.484(13) . ?
C112 N102 1.483(16) . ?
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
C104 C103 C108 C107 57.8(12) . . . . ?
C102 C103 C108 C107 -119.9(10) . . . . ?
C104 C103 C108 C109 -121.1(10) . . . . ?
C102 C103 C108 C109 61.1(13) . . . . ?
