#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204078.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_7204078
loop_
_publ_author_name
'Matsuda, Masaki'
'Naito, Toshio'
'Inabe, Tamotsu'
'Hanasaki, Noriaki'
'Tajima, Hiroyuki'
_publ_section_title
;
 Structure and electrical and magnetic properties of
 (PTMA)x[M(Pc)(CN)2]·y(solvent) (PTMA = phenyltrimethylammonium
 and [M(Pc)(CN)2] = dicyano(phthalocyaninato)Miii with M = Co and Fe).
 Partial oxidation by partial solvent occupation of the cationic site
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2493
_journal_paper_doi               10.1039/b100623l
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C40.5 H26 Co N11.5'
_chemical_formula_weight         732.66
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8706(6)
_cell_length_b                   7.3498(3)
_cell_length_c                   16.2958(7)
_cell_measurement_reflns_used    13688
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     1661.29(12)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1978
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.387
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     131
_refine_ls_number_reflns         918
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.0019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                918
_reflns_number_total             1978
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            b100623l.txt
_cod_data_source_block           (PTMA)x[Co(Pc)(CN)2].yCH3CN(295K)
_cod_original_cell_volume        1661.3(1)
_cod_original_sg_symbol_H-M      'P nnm'
_cod_original_formula_sum        'C40.50 H26 Co N11.50 '
_cod_database_code               7204078
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co(1) Co 1.0000 0.0000 1.0000 0.0311(4) Uani 1.00 d S . .
N(1) N 0.9629(2) 0.1723(5) 1.0830(2) 0.029(1) Uani 1.00 d . . .
N(2) N 1.0000 0.0000 1.2058(3) 0.037(2) Uani 1.00 d S . .
N(3) N 0.8960(4) 0.4137(8) 1.0000 0.032(2) Uani 1.00 d S . .
N(4) N 1.2142(5) 0.113(1) 1.0000 0.056(2) Uani 1.00 d S . .
N(5) N 0.5890(10) 0.330(2) 1.0000 0.097(4) Uiso 0.75 d SP . .
C(1) C 0.9652(3) 0.1424(7) 1.1658(3) 0.033(2) Uani 1.00 d . . .
C(2) C 0.9195(3) 0.2942(8) 1.2083(3) 0.033(2) Uani 1.00 d . . .
C(3) C 0.9018(4) 0.3250(8) 1.2926(3) 0.042(2) Uani 1.00 d . . .
C(4) C 0.8524(4) 0.4833(10) 1.3129(3) 0.050(2) Uani 1.00 d . . .
C(5) C 0.8246(4) 0.6053(8) 1.2523(4) 0.049(2) Uani 1.00 d . . .
C(6) C 0.8422(4) 0.5746(8) 1.1687(3) 0.038(2) Uani 1.00 d . . .
C(7) C 0.8902(3) 0.4146(8) 1.1484(3) 0.030(2) Uani 1.00 d . . .
C(8) C 0.9176(3) 0.3355(7) 1.0704(3) 0.032(2) Uani 1.00 d . . .
C(9) C 1.1333(6) 0.081(1) 1.0000 0.034(2) Uani 1.00 d S . .
C(10) C 0.5000 0.5000 1.0000 0.040(5) Uiso 0.50 d SP . .
C(11) C 0.4810 0.3305 1.0000 0.051(9) Uiso 0.25 d SP . .
C(12) C 0.561(1) 0.183(2) 1.0000 0.039(4) Uiso 0.50 d SP . .
C(13) C 0.662(3) 0.297(5) 1.0000 0.055(10) Uiso 0.25 d SP . .
C(14) C 0.663(1) 0.465(3) 1.0000 0.123(6) Uiso 0.75 d SP . .
C(15) C 0.585(2) 0.599(3) 1.0000 0.017(6) Uiso 0.25 d SP . .
C(16) C 0.657(1) 0.404(3) 1.071(1) 0.035(5) Uiso 0.25 d P . .
C(17) C 0.5102 0.2403 1.0000 0.094(7) Uiso 0.50 d SP . .
H(3) H 0.9234 0.2374 1.3340 0.0499 Uiso 1.00 calc . . .
H(4) H 0.8388 0.5092 1.3700 0.0568 Uiso 1.00 calc . . .
H(5) H 0.7897 0.7176 1.2694 0.0572 Uiso 1.00 calc . . .
H(6) H 0.8227 0.6623 1.1291 0.0463 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
H H 0.000 0.000
;International Tables for Crystallography 
(1992, Vol. C, Table 6.1.1.2) 
;
N N 0.006 0.003
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
Co Co 0.349 0.972
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) 
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Co(1) N(1) 89.4(2) . 1_555 6_557 yes
N(1) Co(1) N(1) 90.6(2) . 1_555 2_755 yes
N(1) Co(1) N(1) 180.0 . 1_555 5_757 yes
N(1) Co(1) C(9) 93.0(2) . 1_555 1_555 yes
N(1) Co(1) C(9) 87.0(2) . 1_555 2_755 yes
N(1) Co(1) N(1) 180.0 . 6_557 2_755 yes
N(1) Co(1) N(1) 90.6(2) . 6_557 5_757 yes
N(1) Co(1) C(9) 93.0(2) . 6_557 1_555 yes
N(1) Co(1) C(9) 87.0(2) . 6_557 2_755 yes
N(1) Co(1) N(1) 89.4(2) . 2_755 5_757 yes
N(1) Co(1) C(9) 87.0(2) . 2_755 1_555 yes
N(1) Co(1) C(9) 93.0(2) . 2_755 2_755 yes
N(1) Co(1) C(9) 87.0(2) . 5_757 1_555 yes
N(1) Co(1) C(9) 93.0(2) . 5_757 2_755 yes
C(9) Co(1) C(9) 180.0 . 1_555 2_755 yes
Co(1) N(1) C(1) 125.6(4) . 1_555 1_555 yes
Co(1) N(1) C(8) 126.5(3) . 1_555 1_555 yes
C(1) N(1) C(8) 107.4(4) . 1_555 1_555 yes
C(1) N(2) C(1) 121.0(6) . 1_555 2_755 yes
C(8) N(3) C(8) 121.1(6) . 1_555 6_557 yes
C(10) N(5) C(11) 45.2(4) . 1_555 1_555 yes
C(10) N(5) C(12) 115(1) . 1_555 1_555 yes
C(10) N(5) C(13) 148(2) . 1_555 1_555 yes
C(10) N(5) C(14) 90(1) . 1_555 1_555 yes
C(10) N(5) C(16) 100.2(10) . 1_555 1_555 yes
C(10) N(5) C(16) 100.2(10) . 1_555 6_557 yes
C(10) N(5) C(17) 76.5(7) . 1_555 1_555 yes
C(11) N(5) C(12) 70(1) . 1_555 1_555 yes
C(11) N(5) C(13) 166(2) . 1_555 1_555 yes
C(11) N(5) C(14) 135(1) . 1_555 1_555 yes
C(11) N(5) C(16) 126.4(9) . 1_555 1_555 yes
C(11) N(5) C(16) 126.4(9) . 1_555 6_557 yes
C(11) N(5) C(17) 31.3(3) . 1_555 1_555 yes
C(12) N(5) C(13) 96(2) . 1_555 1_555 yes
C(12) N(5) C(14) 153(1) . 1_555 1_555 yes
C(12) N(5) C(16) 121(1) . 1_555 1_555 yes
C(12) N(5) C(16) 121(1) . 1_555 6_557 yes
C(12) N(5) C(17) 39.1(10) . 1_555 1_555 yes
C(13) N(5) C(14) 57(2) . 1_555 1_555 yes
C(13) N(5) C(16) 60(1) . 1_555 1_555 yes
C(13) N(5) C(16) 60(1) . 1_555 6_557 yes
C(13) N(5) C(17) 135(2) . 1_555 1_555 yes
C(14) N(5) C(16) 48.5(8) . 1_555 1_555 yes
C(14) N(5) C(16) 48.5(8) . 1_555 6_557 yes
C(14) N(5) C(17) 167(1) . 1_555 1_555 yes
C(16) N(5) C(16) 93(1) . 1_555 6_557 yes
C(16) N(5) C(17) 133.2(8) . 1_555 1_555 yes
C(16) N(5) C(17) 133.2(8) . 6_557 1_555 yes
N(1) C(1) N(2) 128.4(5) . 1_555 1_555 yes
N(1) C(1) C(2) 109.6(4) . 1_555 1_555 yes
N(2) C(1) C(2) 121.9(4) . 1_555 1_555 yes
C(1) C(2) C(3) 131.3(5) . 1_555 1_555 yes
C(1) C(2) C(7) 106.5(4) . 1_555 1_555 yes
C(3) C(2) C(7) 122.2(5) . 1_555 1_555 yes
C(2) C(3) C(4) 116.8(5) . 1_555 1_555 yes
C(2) C(3) H(3) 120.7 . 1_555 1_555 no
C(4) C(3) H(3) 122.6 . 1_555 1_555 no
C(3) C(4) C(5) 120.6(5) . 1_555 1_555 yes
C(3) C(4) H(4) 119.2 . 1_555 1_555 no
C(5) C(4) H(4) 120.1 . 1_555 1_555 no
C(4) C(5) C(6) 122.6(5) . 1_555 1_555 yes
C(4) C(5) H(5) 118.2 . 1_555 1_555 no
C(6) C(5) H(5) 119.2 . 1_555 1_555 no
C(5) C(6) C(7) 116.8(5) . 1_555 1_555 yes
C(5) C(6) H(6) 120.1 . 1_555 1_555 no
C(7) C(6) H(6) 123.1 . 1_555 1_555 no
C(2) C(7) C(6) 121.0(5) . 1_555 1_555 yes
C(2) C(7) C(8) 106.6(4) . 1_555 1_555 yes
C(6) C(7) C(8) 132.3(5) . 1_555 1_555 yes
N(1) C(8) N(3) 128.1(5) . 1_555 1_555 yes
N(1) C(8) C(7) 109.9(4) . 1_555 1_555 yes
N(3) C(8) C(7) 122.0(5) . 1_555 1_555 yes
Co(1) C(9) N(4) 174.1(8) . 1_555 1_555 yes
N(5) C(10) N(5) 180.0 . 1_555 2_665 yes
N(5) C(10) C(11) 56.6(4) . 1_555 1_555 yes
N(5) C(10) C(11) 123.4(4) . 1_555 2_665 yes
N(5) C(10) C(15) 76(1) . 1_555 1_555 yes
N(5) C(10) C(15) 103(1) . 1_555 2_665 yes
N(5) C(10) C(11) 123.4(4) . 2_665 1_555 yes
N(5) C(10) C(11) 56.6(4) . 2_665 2_665 yes
N(5) C(10) C(15) 103(1) . 2_665 1_555 yes
N(5) C(10) C(15) 76(1) . 2_665 2_665 yes
C(11) C(10) C(11) 180.0 . 1_555 2_665 yes
C(11) C(10) C(15) 133(1) . 1_555 1_555 yes
C(11) C(10) C(15) 46(1) . 1_555 2_665 yes
C(11) C(10) C(15) 46(1) . 2_665 1_555 yes
C(11) C(10) C(15) 133(1) . 2_665 2_665 yes
C(15) C(10) C(15) 180.0 . 1_555 2_665 yes
N(5) C(11) C(10) 78.1(5) . 1_555 1_555 yes
N(5) C(11) C(12) 44.3(7) . 1_555 1_555 yes
N(5) C(11) C(15) 150(1) . 1_555 2_665 yes
N(5) C(11) C(17) 58.5(5) . 1_555 1_555 yes
C(10) C(11) C(12) 122.5(6) . 1_555 1_555 yes
C(10) C(11) C(15) 72(1) . 1_555 2_665 yes
C(10) C(11) C(17) 136.556(2) . 1_555 1_555 yes
C(12) C(11) C(15) 164(1) . 1_555 2_665 yes
C(12) C(11) C(17) 14.1(6) . 1_555 1_555 yes
C(15) C(11) C(17) 150(1) . 2_665 1_555 yes
N(5) C(12) C(11) 65(1) . 1_555 1_555 yes
N(5) C(12) C(13) 39(1) . 1_555 1_555 yes
N(5) C(12) C(17) 78(1) . 1_555 1_555 yes
C(11) C(12) C(13) 104(1) . 1_555 1_555 yes
C(11) C(12) C(17) 13.4(6) . 1_555 1_555 yes
C(13) C(12) C(17) 118(2) . 1_555 1_555 yes
N(5) C(13) C(12) 44(1) . 1_555 1_555 yes
N(5) C(13) C(14) 76(2) . 1_555 1_555 yes
N(5) C(13) C(16) 79(2) . 1_555 1_555 yes
N(5) C(13) C(16) 79(2) . 1_555 6_557 yes
C(12) C(13) C(14) 121(3) . 1_555 1_555 yes
C(12) C(13) C(16) 104(1) . 1_555 1_555 yes
C(12) C(13) C(16) 104(1) . 1_555 6_557 yes
C(14) C(13) C(16) 55(1) . 1_555 1_555 yes
C(14) C(13) C(16) 55(1) . 1_555 6_557 yes
C(16) C(13) C(16) 111(2) . 1_555 6_557 yes
N(5) C(14) C(13) 45(1) . 1_555 1_555 yes
N(5) C(14) C(15) 86(1) . 1_555 1_555 yes
N(5) C(14) C(16) 73(1) . 1_555 1_555 yes
N(5) C(14) C(16) 73(1) . 1_555 6_557 yes
C(13) C(14) C(15) 132(2) . 1_555 1_555 yes
C(13) C(14) C(16) 68(1) . 1_555 1_555 yes
C(13) C(14) C(16) 68(1) . 1_555 6_557 yes
C(15) C(14) C(16) 101(1) . 1_555 1_555 yes
C(15) C(14) C(16) 101(1) . 1_555 6_557 yes
C(16) C(14) C(16) 137(2) . 1_555 6_557 yes
C(10) C(15) C(11) 60(1) . 1_555 2_665 yes
C(10) C(15) C(14) 105(1) . 1_555 1_555 yes
C(10) C(15) C(17) 73(1) . 1_555 2_665 yes
C(11) C(15) C(14) 166(2) . 2_665 1_555 yes
C(11) C(15) C(17) 12.3(6) . 2_665 2_665 yes
C(14) C(15) C(17) 178(1) . 1_555 2_665 yes
N(5) C(16) C(13) 40(1) . 1_555 1_555 yes
N(5) C(16) C(14) 58(1) . 1_555 1_555 yes
C(13) C(16) C(14) 55(1) . 1_555 1_555 yes
N(5) C(17) C(11) 90.3(6) . 1_555 1_555 yes
N(5) C(17) C(12) 62(1) . 1_555 1_555 yes
N(5) C(17) C(15) 107.1(9) . 1_555 2_665 yes
C(11) C(17) C(12) 152(1) . 1_555 1_555 yes
C(11) C(17) C(15) 16.8(8) . 1_555 2_665 yes
C(12) C(17) C(15) 169(1) . 1_555 2_665 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co(1) N(1) 1.922(4) . . yes
Co(1) N(1) 1.922(4) . 6_557 yes
Co(1) N(1) 1.922(4) . 2_755 yes
Co(1) N(1) 1.922(4) . 5_757 yes
Co(1) C(9) 1.943(8) . . yes
Co(1) C(9) 1.943(8) . 2_755 yes
N(1) C(1) 1.368(6) . . yes
N(1) C(8) 1.370(6) . . yes
N(2) C(1) 1.324(5) . . yes
N(2) C(1) 1.324(5) . 2_755 yes
N(3) C(8) 1.318(6) . . yes
N(3) C(8) 1.318(6) . 6_557 yes
N(4) C(9) 1.147(8) . . yes
N(5) C(10) 1.75(1) . . yes
N(5) C(11) 1.50(1) . . yes
N(5) C(12) 1.15(2) . . yes
N(5) C(13) 1.05(4) . . yes
N(5) C(14) 1.42(2) . . yes
N(5) C(16) 1.59(2) . . yes
N(5) C(16) 1.59(2) . 6_557 yes
N(5) C(17) 1.28(1) . . yes
C(1) C(2) 1.458(7) . . yes
C(2) C(3) 1.414(6) . . yes
C(2) C(7) 1.378(7) . . yes
C(3) C(4) 1.389(8) . . yes
C(3) H(3) 0.980 . . no
C(4) C(5) 1.388(8) . . yes
C(4) H(4) 0.969 . . no
C(5) C(6) 1.402(8) . . yes
C(5) H(5) 0.996 . . no
C(6) C(7) 1.391(6) . . yes
C(6) H(6) 0.952 . . no
C(7) C(8) 1.449(7) . . yes
C(10) C(11) 1.273 . . yes
C(10) C(11) 1.273 . 2_665 yes
C(10) C(15) 1.39(2) . . yes
C(10) C(15) 1.39(2) . 2_665 yes
C(11) C(12) 1.55(2) . . yes
C(11) C(15) 1.06(3) . 2_665 yes
C(11) C(17) 0.777 . . yes
C(12) C(13) 1.64(4) . . yes
C(12) C(17) 0.82(2) . . yes
C(13) C(14) 1.23(4) . . yes
C(13) C(16) 1.41(3) . . yes
C(13) C(16) 1.41(3) . 6_557 yes
C(14) C(15) 1.46(3) . . yes
C(14) C(16) 1.25(2) . . yes
C(14) C(16) 1.25(2) . 6_557 yes
C(15) C(17) 1.78(3) . 2_665 yes
