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#$Date: 2019-11-23 08:16:16 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/78/4347837.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_4347837
loop_
_publ_author_name
'Ikeda, Mitsuo'
'Murakawa, Hiroshi'
'Matsuda, Masaki'
'Hanasaki, Noriaki'
_publ_section_title
;
 Phthalocyanine-Based Single-Component Molecular Conductor
 [Mn(III)(Pc)(CN)]2O.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7314
_journal_page_last               7316
_journal_paper_doi               10.1021/acs.inorgchem.6b00678
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C66 H32 Mn2 N18 O'
_chemical_formula_sum            'C66 H32 Mn2 N18 O'
_chemical_formula_weight         1202.98
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c :2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_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            2
_cell_length_a                   13.7022(14)
_cell_length_b                   13.7022(14)
_cell_length_c                   13.5358(10)
_cell_measurement_reflns_used    14861
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      3.01
_cell_volume                     2541.4(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22973
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0726
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                945
_reflns_number_total             1469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00678_si_002.cif
_cod_data_source_block           20160309
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4347837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, x, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, -x, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -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
O1 O 0.2500 0.2500 0.2500 0.077(2) Uani 1 8 d S . .
N1 N 0.2500 0.2500 -0.141(2) 0.155(14) Uani 0.50 4 d SP A 2
N2 N 0.3140(8) 0.3762(8) 0.1172(6) 0.051(3) Uani 0.50 1 d P B 2
N3 N 0.1717(7) 0.4819(8) 0.1211(6) 0.053(3) Uani 0.50 1 d P C 1
C4 C 0.3389(13) 0.5450(12) 0.1224(9) 0.074(6) Uani 0.50 1 d P C 1
C5 C 0.4283(17) 0.5018(14) 0.1272(17) 0.140(10) Uani 0.50 1 d P C 1
C6 C 0.2643(16) 0.4674(14) 0.1209(15) 0.155(11) Uani 0.50 1 d P C 1
C7 C 0.4168(13) 0.3896(14) 0.1201(15) 0.100(9) Uani 0.50 1 d P C 1
C8 C 0.2500 0.2500 -0.039(6) 0.060(12) Uani 0.50 4 d SP A 2
C9 C 0.4150(14) 0.6978(13) 0.1325(18) 0.105(9) Uani 0.50 1 d P C 1
H1 H 0.4058 0.7649 0.1367 0.126 Uiso 0.50 1 calc PR C 1
C10 C 0.3410(16) 0.6375(17) 0.127(3) 0.110(8) Uani 0.50 1 d P C 1
H2 H 0.2800 0.6673 0.1271 0.131 Uiso 0.50 1 calc PR C 1
C11 C 0.5175(15) 0.5554(17) 0.1303(15) 0.163(11) Uani 0.50 1 d P C 1
H3 H 0.5784 0.5255 0.1316 0.195 Uiso 0.50 1 calc PR C 1
C12 C 0.5053(19) 0.6582(13) 0.1314(19) 0.139(11) Uani 0.50 1 d P C 1
H4 H 0.5598 0.6986 0.1313 0.167 Uiso 0.50 1 calc PR C 1
Mn1 Mn 0.2500 0.2500 0.1199(9) 0.162(5) Uani 0.50 4 d SP . 2
Mn2 Mn 0.2500 0.2500 0.1209(2) 0.0354(6) Uani 0.50 4 d SP . 1
C1 C 0.2500 0.2500 -0.014(5) 0.057(15) Uani 0.50 4 d SP D 1
N4 N 0.2500 0.2500 -0.1011(12) 0.049(4) Uani 0.50 4 d SP D 1
N5 N 0.3141(12) 0.3800(9) 0.1172(12) 0.128(9) Uani 0.50 1 d P C 1
C13 C 0.2676(7) 0.4663(9) 0.1193(7) 0.045(3) Uani 0.50 1 d P B 2
C14 C 0.4102(13) 0.3985(13) 0.1197(10) 0.063(5) Uani 0.50 1 d P B 2
N6 N 0.1713(11) 0.4864(9) 0.1201(13) 0.141(9) Uani 0.50 1 d P B 2
C15 C 0.4135(19) 0.6991(6) 0.124(2) 0.128(12) Uani 0.50 1 d P B 2
H5 H 0.4133 0.7669 0.1217 0.153 Uiso 0.50 1 calc PR B 2
C16 C 0.4312(7) 0.4993(8) 0.1208(9) 0.048(3) Uani 0.50 1 d P B 2
C17 C 0.5135(10) 0.5532(9) 0.1259(7) 0.058(4) Uani 0.50 1 d P B 2
H6 H 0.5743 0.5231 0.1270 0.070 Uiso 0.50 1 calc PR B 2
C18 C 0.3201(13) 0.6497(11) 0.122(2) 0.085(5) Uani 0.50 1 d P B 2
H7 H 0.2592 0.6797 0.1223 0.102 Uiso 0.50 1 calc PR B 2
C19 C 0.5064(12) 0.6510(14) 0.1294(12) 0.078(6) Uani 0.50 1 d P B 2
H8 H 0.5629 0.6882 0.1353 0.094 Uiso 0.50 1 calc PR B 2
C20 C 0.3382(9) 0.5423(9) 0.1211(14) 0.105(9) Uani 0.50 1 d P B 2
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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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
Mn2 O1 Mn2 180.0 . 3
Mn2 O1 Mn1 0.0 . .
Mn2 O1 Mn1 179.999(1) 3 .
Mn2 O1 Mn1 179.999(1) . 3
Mn2 O1 Mn1 0.0 3 3
Mn1 O1 Mn1 179.999(1) . 3
C14 N2 C13 104.2(12) . .
C14 N2 Mn1 129.8(11) . .
C13 N2 Mn1 125.8(8) . .
C7 N3 C6 124.4(14) 8 .
C10 C4 C5 114.3(18) . .
C10 C4 C6 137.5(19) . .
C5 C4 C6 108.0(15) . .
C4 C5 C11 123.2(18) . .
C4 C5 C7 109.7(16) . .
C11 C5 C7 127(2) . .
N3 C6 N5 128.5(19) . .
N3 C6 C4 124.9(17) . .
N5 C6 C4 106.5(18) . .
N3 C7 N5 131.4(14) 7 .
N3 C7 C5 127.3(15) 7 .
N5 C7 C5 101.2(18) . .
N1 C8 Mn1 180.000(1) . .
C10 C9 C12 117.1(19) . .
C4 C10 C9 131(2) . .
C12 C11 C5 114(2) . .
C9 C12 C11 120(2) . .
O1 Mn1 N2 91.1(4) . 2
O1 Mn1 N2 91.1(4) . 7
N2 Mn1 N2 89.977(17) 2 7
O1 Mn1 N2 91.1(4) . .
N2 Mn1 N2 177.9(9) 2 .
N2 Mn1 N2 89.981(17) 7 .
O1 Mn1 N2 91.1(4) . 8
N2 Mn1 N2 89.982(17) 2 8
N2 Mn1 N2 177.9(9) 7 8
N2 Mn1 N2 89.979(17) . 8
O1 Mn1 C8 180.000(6) . .
N2 Mn1 C8 88.9(4) 2 .
N2 Mn1 C8 88.9(4) 7 .
N2 Mn1 C8 88.9(4) . .
N2 Mn1 C8 88.9(4) 8 .
O1 Mn2 C1 180.000(6) . .
O1 Mn2 N5 91.4(5) . 8
C1 Mn2 N5 88.6(5) . 8
O1 Mn2 N5 91.4(5) . .
C1 Mn2 N5 88.6(5) . .
N5 Mn2 N5 89.96(2) 8 .
O1 Mn2 N5 91.4(5) . 2
C1 Mn2 N5 88.6(5) . 2
N5 Mn2 N5 89.97(2) 8 2
N5 Mn2 N5 177.1(9) . 2
O1 Mn2 N5 91.4(5) . 7
C1 Mn2 N5 88.6(5) . 7
N5 Mn2 N5 177.1(9) 8 7
N5 Mn2 N5 89.96(2) . 7
N5 Mn2 N5 89.96(2) 2 7
N4 C1 Mn2 180.000(1) . .
C6 N5 C7 114.2(16) . .
C6 N5 Mn2 124.0(14) . .
C7 N5 Mn2 121.5(12) . .
N6 C13 N2 129.1(11) . .
N6 C13 C20 121.0(12) . .
N2 C13 C20 109.9(10) . .
N2 C14 C16 114.8(16) . .
N2 C14 N6 124.5(14) . 7
C16 C14 N6 120.7(13) . 7
C13 N6 C14 120.6(12) . 8
C19 C15 C18 124.7(11) . .
C17 C16 C20 121.9(11) . .
C17 C16 C14 135.0(11) . .
C20 C16 C14 103.1(12) . .
C19 C17 C16 119.1(12) . .
C15 C18 C20 108.3(14) . .
C17 C19 C15 121.4(12) . .
C16 C20 C13 108.0(11) . .
C16 C20 C18 124.5(11) . .
C13 C20 C18 127.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Mn2 1.747(3) .
O1 Mn2 1.747(3) 3
O1 Mn1 1.761(13) .
O1 Mn1 1.761(13) 3
N1 C8 1.38(7) .
N2 C14 1.35(2) .
N2 C13 1.388(16) .
N2 Mn1 1.940(11) .
N3 C7 1.23(3) 8
N3 C6 1.28(2) .
C4 C10 1.27(3) .
C4 C5 1.36(3) .
C4 C6 1.47(3) .
C5 C11 1.43(3) .
C5 C7 1.55(2) .
C6 N5 1.38(2) .
C7 N3 1.23(3) 7
C7 N5 1.41(2) .
C8 Mn1 2.16(7) .
C9 C10 1.31(3) .
C9 C12 1.35(3) .
C11 C12 1.42(3) .
Mn1 N2 1.940(11) 2
Mn1 N2 1.940(11) 7
Mn1 N2 1.940(11) 8
Mn2 C1 1.83(7) .
Mn2 N5 1.987(14) 8
Mn2 N5 1.987(14) .
Mn2 N5 1.987(14) 2
Mn2 N5 1.987(14) 7
C1 N4 1.18(7) .
C13 N6 1.349(18) .
C13 C20 1.422(15) .
C14 C16 1.41(2) .
C14 N6 1.42(3) 7
N6 C14 1.42(3) 8
C15 C19 1.44(2) .
C15 C18 1.45(3) .
C16 C17 1.350(18) .
C16 C20 1.404(14) .
C17 C19 1.34(2) .
C18 C20 1.49(2) .
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_4
C10 C4 C5 C11 -4(3) . .
C6 C4 C5 C11 -180(2) . .
C10 C4 C5 C7 -180(2) . .
C6 C4 C5 C7 5(2) . .
C7 N3 C6 N5 2(3) 8 .
C7 N3 C6 C4 -179.8(18) 8 .
C10 C4 C6 N3 3(4) . .
C5 C4 C6 N3 176.7(18) . .
C10 C4 C6 N5 -178(3) . .
C5 C4 C6 N5 -4(2) . .
C4 C5 C7 N3 179.4(18) . 7
C11 C5 C7 N3 4(4) . 7
C4 C5 C7 N5 -3(2) . .
C11 C5 C7 N5 -179(2) . .
C5 C4 C10 C9 3(5) . .
C6 C4 C10 C9 176(3) . .
C12 C9 C10 C4 1(5) . .
C4 C5 C11 C12 2(3) . .
C7 C5 C11 C12 177(2) . .
C10 C9 C12 C11 -4(4) . .
C5 C11 C12 C9 2(3) . .
Mn2 O1 Mn1 N2 0(100) . 2
Mn2 O1 Mn1 N2 -62(20) 3 2
Mn1 O1 Mn1 N2 -62(20) 3 2
Mn2 O1 Mn1 N2 -90(100) . 7
Mn2 O1 Mn1 N2 -152(20) 3 7
Mn1 O1 Mn1 N2 -152(20) 3 7
Mn2 O1 Mn1 N2 -180(100) . .
Mn2 O1 Mn1 N2 118(20) 3 .
Mn1 O1 Mn1 N2 118(20) 3 .
Mn2 O1 Mn1 N2 90(100) . 8
Mn2 O1 Mn1 N2 28(20) 3 8
Mn1 O1 Mn1 N2 28(20) 3 8
Mn2 O1 Mn1 C8 0(21) . .
Mn2 O1 Mn1 C8 0(100) 3 .
Mn1 O1 Mn1 C8 0(100) 3 .
C14 N2 Mn1 O1 87.3(11) . .
C13 N2 Mn1 O1 -87.8(8) . .
C14 N2 Mn1 N2 -92.7(11) . 2
C13 N2 Mn1 N2 92.3(8) . 2
C14 N2 Mn1 N2 -3.8(14) . 7
C13 N2 Mn1 N2 -178.8(6) . 7
C14 N2 Mn1 N2 178.3(9) . 8
C13 N2 Mn1 N2 3.3(11) . 8
C14 N2 Mn1 C8 -92.7(11) . .
C13 N2 Mn1 C8 92.2(8) . .
N1 C8 Mn1 O1 0.0 . .
N1 C8 Mn1 N2 -64(100) . 2
N1 C8 Mn1 N2 26(100) . 7
N1 C8 Mn1 N2 116(100) . .
N1 C8 Mn1 N2 -154(100) . 8
Mn2 O1 Mn2 C1 0(100) 3 .
Mn1 O1 Mn2 C1 0(7) . .
Mn1 O1 Mn2 C1 0(100) 3 .
Mn2 O1 Mn2 N5 27(5) 3 8
Mn1 O1 Mn2 N5 -90(100) . 8
Mn1 O1 Mn2 N5 27(5) 3 8
Mn2 O1 Mn2 N5 117(5) 3 .
Mn1 O1 Mn2 N5 0(100) . .
Mn1 O1 Mn2 N5 117(5) 3 .
Mn2 O1 Mn2 N5 -63(5) 3 2
Mn1 O1 Mn2 N5 180(100) . 2
Mn1 O1 Mn2 N5 -63(5) 3 2
Mn2 O1 Mn2 N5 -153(5) 3 7
Mn1 O1 Mn2 N5 90(100) . 7
Mn1 O1 Mn2 N5 -153(5) 3 7
O1 Mn2 C1 N4 0.0 . .
N5 Mn2 C1 N4 169(100) 8 .
N5 Mn2 C1 N4 79(100) . .
N5 Mn2 C1 N4 -101(100) 2 .
N5 Mn2 C1 N4 -11(100) 7 .
N3 C6 N5 C7 -178.8(18) . .
C4 C6 N5 C7 2(2) . .
N3 C6 N5 Mn2 -5(3) . .
C4 C6 N5 Mn2 176.7(10) . .
N3 C7 N5 C6 178(2) 7 .
C5 C7 N5 C6 0(2) . .
N3 C7 N5 Mn2 3(3) 7 .
C5 C7 N5 Mn2 -174.0(12) . .
O1 Mn2 N5 C6 -86.5(15) . .
C1 Mn2 N5 C6 93.5(15) . .
N5 Mn2 N5 C6 4.9(19) 8 .
N5 Mn2 N5 C6 93.5(15) 2 .
N5 Mn2 N5 C6 -178.0(12) 7 .
O1 Mn2 N5 C7 87.3(15) . .
C1 Mn2 N5 C7 -92.7(15) . .
N5 Mn2 N5 C7 178.7(12) 8 .
N5 Mn2 N5 C7 -92.7(15) 2 .
N5 Mn2 N5 C7 -4.2(19) 7 .
C14 N2 C13 N6 -178.6(13) . .
Mn1 N2 C13 N6 -2.5(17) . .
C14 N2 C13 C20 1.1(13) . .
Mn1 N2 C13 C20 177.2(10) . .
C13 N2 C14 C16 -1.6(14) . .
Mn1 N2 C14 C16 -177.4(9) . .
C13 N2 C14 N6 179.1(14) . 7
Mn1 N2 C14 N6 3(2) . 7
N2 C13 N6 C14 1(2) . 8
C20 C13 N6 C14 -179.1(15) . 8
N2 C14 C16 C17 177.7(12) . .
N6 C14 C16 C17 -3(2) 7 .
N2 C14 C16 C20 1.4(16) . .
N6 C14 C16 C20 -179.3(14) 7 .
C20 C16 C17 C19 -1.4(18) . .
C14 C16 C17 C19 -177.2(15) . .
C19 C15 C18 C20 -3(4) . .
C16 C17 C19 C15 -2(2) . .
C18 C15 C19 C17 5(4) . .
C17 C16 C20 C13 -177.5(11) . .
C14 C16 C20 C13 -0.5(16) . .
C17 C16 C20 C18 3(3) . .
C14 C16 C20 C18 179.8(19) . .
N6 C13 C20 C16 179.4(13) . .
N2 C13 C20 C16 -0.4(15) . .
N6 C13 C20 C18 -1(2) . .
N2 C13 C20 C18 179.2(19) . .
C15 C18 C20 C16 0(3) . .
C15 C18 C20 C13 180(2) . .
