#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:25:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180261 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/47/7114739.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_7114739
loop_
_publ_author_name
'Yoshikawa, Hirofumi'
'Nishikiori, Shin-ichi'
'Suwinska, Kinga'
'Luboradzki, Roman'
'Lipkowski, Janusz'
_publ_section_title
;
 Crystal structure of a polycyano--polycadmate host clathrate including a
 charge-transfer complex of methylviologen dication and mesitylene as a
 guest
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1398
_journal_paper_doi               10.1039/b102076p
_journal_year                    2001
_chemical_formula_structural     'Cd3 (C6 N6 Cl2)(C12 N2 H14)(C9 H12)'
_chemical_formula_sum            'C27 H26 Cd3 Cl2 N8'
_chemical_formula_weight         870.70
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7905(7)
_cell_length_b                   8.8535(2)
_cell_length_c                   15.5522(4)
_cell_measurement_reflns_used    4059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3275.75(15)
_computing_cell_refinement       Denzo/Scalepack
_computing_data_collection       Denzo/Scalepack
_computing_data_reduction        Denzo/Scalepack
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Nonius-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.108
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_density_meas      1.74
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.94
_refine_diff_density_min         -1.06
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.316
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.316
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_obs          0.0564
_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)+(0.0653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1639
_refine_ls_wR_factor_obs         0.1133
_reflns_number_observed          2739
_reflns_number_total             3952
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            b102076p.txt
_cod_data_source_block           mesitylene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7114739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.34236(3) 0.75000 0.07154(4) 0.0295(2) Uani 1 d S
Cd2 Cd 0.48122(3) 0.25000 0.16299(4) 0.0352(2) Uani 1 d S
Cd3 Cd 0.26836(3) 0.75000 0.41988(4) 0.0373(2) Uani 1 d S
Cl1 Cl 0.5075(2) 0.25000 0.3179(2) 0.0696(9) Uani 1 d S
Cl2 Cl 0.3713(1) 0.75000 0.4670(2) 0.0610(8) Uani 1 d S
N1 N 0.4028(4) 0.75000 -0.0438(5) 0.047(2) Uani 1 d S
C1 C 0.4422(5) 0.75000 -0.0844(6) 0.042(3) Uani 1 d S
N2 N 0.2983(4) 0.75000 0.2078(5) 0.039(2) Uani 1 d S
C2 C 0.2846(4) 0.75000 0.2781(6) 0.037(2) Uani 1 d S
N3 N 0.4008(3) 0.5543(6) 0.1275(4) 0.044(1) Uani 1 d .
C3 C 0.4284(3) 0.4535(7) 0.1410(4) 0.039(2) Uani 1 d .
N4 N 0.2862(3) 0.5597(6) 0.0107(4) 0.047(2) Uani 1 d .
C4 C 0.2679(3) 0.4588(7) -0.0233(4) 0.042(2) Uani 1 d .
C101 C 0.3372(3) 0.1189(8) 0.2956(5) 0.050(2) Uani 1 d .
C102 C 0.3646(3) 0.1149(7) 0.3749(5) 0.049(2) Uani 1 d .
C103 C 0.3799(4) 0.25000 0.4127(6) 0.036(2) Uani 1 d S
C104 C 0.4157(4) 0.25000 0.4943(6) 0.034(2) Uani 1 d S
C105 C 0.4327(3) 0.1154(8) 0.5305(4) 0.050(2) Uani 1 d .
C106 C 0.4680(4) 0.1160(8) 0.6026(5) 0.053(2) Uani 1 d .
C111 C 0.2985(5) 0.25000 0.1698(6) 0.052(3) Uani 1 d S
C112 C 0.5234(6) 0.25000 0.7136(7) 0.074(4) Uani 1 d S
N101 C 0.3244(4) 0.25000 0.2592(5) 0.042(2) Uani 1 d S
N102 C 0.4844(4) 0.25000 0.6361(6) 0.051(2) Uani 1 d S
C201 C 0.4033(6) 0.25000 0.8499(7) 0.069(4) Uani 1 d S
C202 C 0.3884(4) 0.116(1) 0.8141(6) 0.075(3) Uani 1 d .
C203 C 0.3585(4) 0.113(1) 0.7368(7) 0.071(3) Uani 1 d .
C204 C 0.3445(5) 0.25000 0.6995(8) 0.073(4) Uani 1 d S
C205 C 0.4379(9) 0.25000 0.935(1) 0.16(1) Uani 1 d S
C206 C 0.3392(5) -0.034(1) 0.695(1) 0.155(6) Uani 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'
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'
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
N1 Cd1 N4 92.4(2) . .
N1 Cd1 N4 92.4(2) . 8_575
N4 Cd1 N4 91.7(3) . 8_575
N1 Cd1 N2 167.6(3) . .
N4 Cd1 N2 96.2(2) . .
N4 Cd1 N2 96.2(2) 8_575 .
N1 Cd1 N3 85.4(2) . 8_575
N4 Cd1 N3 177.6(2) . 8_575
N4 Cd1 N3 87.5(2) 8_575 8_575
N2 Cd1 N3 86.1(2) . 8_575
N1 Cd1 N3 85.4(2) . .
N4 Cd1 N3 87.5(2) . .
N4 Cd1 N3 177.6(2) 8_575 .
N2 Cd1 N3 86.1(2) . .
N3 Cd1 N3 93.2(3) 8_575 .
C1 Cd2 C3 112.6(2) 5_665 8_565
C1 Cd2 C3 112.6(2) 5_665 .
C3 Cd2 C3 108.3(4) 8_565 .
C1 Cd2 Cl1 109.3(3) 5_665 .
C3 Cd2 Cl1 106.9(2) 8_565 .
C3 Cd2 Cl1 106.9(2) . .
C4 Cd3 C4 112.5(3) 2_565 7_666
C4 Cd3 C2 117.3(2) 2_565 .
C4 Cd3 C2 117.3(2) 7_666 .
C4 Cd3 Cl2 104.9(2) 2_565 .
C4 Cd3 Cl2 104.9(2) 7_666 .
C2 Cd3 Cl2 96.7(3) . .
C1 N1 Cd1 162.7(9) . .
N1 C1 Cd2 180.0(6) . 5_665
C2 N2 Cd1 170.2(9) . .
N2 C2 Cd3 173.4(9) . .
C3 N3 Cd1 169.1(6) . .
N3 C3 Cd2 177.6(6) . .
C4 N4 Cd1 168.1(6) . .
N4 C4 Cd3 175.3(6) . 2_564
N101 C101 C102 120.5(7) . .
C103 C102 C101 118.5(7) . .
C102 C103 C102 119.9(9) . 8_565
C102 C103 C104 120.0(5) . .
C102 C103 C104 120.0(5) 8_565 .
C105 C104 C105 119.6(9) 8_565 .
C105 C104 C103 120.2(5) 8_565 .
C105 C104 C103 120.2(5) . .
C104 C105 C106 120.0(7) . .
N102 C106 C105 119.1(7) . .
C101 N101 C101 122.0(9) 8_565 .
C101 N101 C111 118.9(4) 8_565 .
C101 N101 C111 118.9(4) . .
C106 N102 C106 122.4(9) . 8_565
C106 N102 C112 118.8(5) . .
C106 N102 C112 118.8(5) 8_565 .
C202 C201 C202 122(1) . 8_565
C202 C201 C205 119.1(6) . .
C202 C201 C205 119.1(6) 8_565 .
C201 C202 C203 120.1(9) . .
C204 C203 C202 117.9(9) . .
C204 C203 C206 120(1) . .
C202 C203 C206 122(1) . .
C203 C204 C203 122(1) 8_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.300(8) .
Cd1 N4 2.349(6) .
Cd1 N4 2.349(6) 8_575
Cd1 N2 2.365(7) .
Cd1 N3 2.386(6) 8_575
Cd1 N3 2.386(6) .
Cd2 C1 2.19(1) 5_665
Cd2 C3 2.223(7) 8_565
Cd2 C3 2.223(7) .
Cd2 Cl1 2.489(3) .
Cd3 C4 2.223(7) 2_565
Cd3 C4 2.223(7) 7_666
Cd3 C2 2.238(9) .
Cd3 Cl2 2.556(3) .
N1 C1 1.13(1) .
C1 Cd2 2.19(1) 5_665
N2 C2 1.14(1) .
N3 C3 1.128(8) .
N4 C4 1.126(8) .
C4 Cd3 2.223(7) 2_564
C101 N101 1.327(8) .
C101 C102 1.395(9) .
C102 C103 1.382(8) .
C103 C102 1.382(8) 8_565
C103 C104 1.53(1) .
C104 C105 1.379(8) 8_565
C104 C105 1.379(8) .
C105 C106 1.40(1) .
C106 N102 1.353(8) .
C111 N101 1.52(1) .
C112 N102 1.52(1) .
N101 C101 1.327(8) 8_565
N102 C106 1.353(8) 8_565
C201 C202 1.36(1) .
C201 C202 1.36(1) 8_565
C201 C205 1.56(2) .
C202 C203 1.40(1) .
C203 C204 1.39(1) .
C203 C206 1.52(1) .
C204 C203 1.39(1) 8_565
