#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:48:06 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/23/7042335.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_7042335
loop_
_publ_author_name
'Kurokawa, Masashi'
'Jose-Larong, Judy Fe F'
'Hasegawa, Hiroyuki'
'Takahashi, Yukihiro'
'Harada, Jun'
'Inabe, Tamotsu'
_publ_section_title
;
 Structural and transport properties of neutral radical crystals of
 Co(III)(tmp)(CN)2 (tmp = 5,10,15,20-tetramethylporphyrinato) and the
 CN-bridged polymer [Co(III)(tmp)(CN)]n.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4422
_journal_page_last               4429
_journal_paper_doi               10.1039/c6dt04418b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C26 H20 Co N6, 2(C2 H3 N)'
_chemical_formula_sum            'C30 H26 Co N8'
_chemical_formula_weight         557.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.3679(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9104(16)
_cell_length_b                   14.7785(18)
_cell_length_c                   14.7219(18)
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.213
_cell_volume                     2558.7(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18456
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.8872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0816 before and 0.0411 after correction. The Ratio of minimum to maximum transmission is 0.9273. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0380P)²+7.1949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2638
_reflns_number_total             2951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04418b2.cif
_cod_data_source_block           Co-CN2tmp_CH3CN_110K
_cod_depositor_comments
'Adding full bibliography for 7042332--7042335.cif.'
_cod_database_code               7042335
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.5000 0.35021(2) 0.2500 0.01166(12) Uani 1 2 d S T P
N1 N 0.45314(14) 0.35051(11) 0.35914(12) 0.0147(3) Uani 1 1 d . . .
N2 N 0.34224(14) 0.34843(11) 0.15516(12) 0.0143(3) Uani 1 1 d . . .
N3 N 0.5000 0.14292(18) 0.2500 0.0230(6) Uani 1 2 d S T P
N4 N 0.5000 0.55743(19) 0.2500 0.0232(6) Uani 1 2 d S T P
C1 C 0.51725(18) 0.37771(14) 0.45584(15) 0.0162(4) Uani 1 1 d . . .
C2 C 0.45019(19) 0.37130(14) 0.51306(16) 0.0199(4) Uani 1 1 d . . .
H2 H 0.4729 0.3885 0.5807 0.024 Uiso 1 1 calc R . .
C3 C 0.3488(2) 0.33609(15) 0.45198(16) 0.0212(4) Uani 1 1 d . . .
H3 H 0.2881 0.3209 0.4697 0.025 Uiso 1 1 calc R . .
C4 C 0.34956(18) 0.32578(14) 0.35492(15) 0.0168(4) Uani 1 1 d . . .
C5 C 0.25429(18) 0.30323(14) 0.26778(16) 0.0177(4) Uani 1 1 d . . .
C6 C 0.25129(17) 0.31925(14) 0.17355(16) 0.0169(4) Uani 1 1 d . . .
C7 C 0.15017(18) 0.32141(15) 0.08196(16) 0.0204(4) Uani 1 1 d . . .
H7 H 0.0764 0.3021 0.0730 0.024 Uiso 1 1 calc R . .
C8 C 0.17965(18) 0.35604(14) 0.01114(16) 0.0210(4) Uani 1 1 d . . .
H8 H 0.1299 0.3683 -0.0562 0.025 Uiso 1 1 calc R . .
C9 C 0.30026(17) 0.37086(13) 0.05668(15) 0.0161(4) Uani 1 1 d . . .
C10 C 0.36620(18) 0.39431(13) 0.00448(15) 0.0170(4) Uani 1 1 d . . .
C11 C 0.1487(2) 0.27058(18) 0.27722(19) 0.0279(5) Uani 1 1 d . . .
H11A H 0.0982 0.2413 0.2149 0.042 Uiso 1 1 calc GR . .
H11B H 0.1094 0.3221 0.2907 0.042 Uiso 1 1 calc GR . .
H11C H 0.1698 0.2271 0.3322 0.042 Uiso 1 1 calc GR . .
C12 C 0.3056(2) 0.42614(15) -0.10155(15) 0.0225(5) Uani 1 1 d . . .
H12A H 0.3607 0.4531 -0.1236 0.034 Uiso 1 1 calc GR . .
H12B H 0.2484 0.4715 -0.1056 0.034 Uiso 1 1 calc GR . .
H12C H 0.2682 0.3746 -0.1445 0.034 Uiso 1 1 calc GR . .
C13 C 0.5000 0.2200(2) 0.2500 0.0152(5) Uani 1 2 d S T P
C14 C 0.5000 0.4809(2) 0.2500 0.0161(6) Uani 1 2 d S T P
N5 N 0.1012(2) 0.41265(18) 0.4539(2) 0.0432(6) Uani 1 1 d . . .
C15 C 0.1632(3) 0.4477(2) 0.6417(2) 0.0434(7) Uani 1 1 d . . .
H15A H 0.2452 0.4594 0.6729 0.065 Uiso 1 1 calc GR . .
H15B H 0.1455 0.3959 0.6742 0.065 Uiso 1 1 calc GR . .
H15C H 0.1223 0.5012 0.6488 0.065 Uiso 1 1 calc GR . .
C16 C 0.1287(2) 0.42812(17) 0.5368(2) 0.0313(6) Uani 1 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 Co1 N1 179.73(10) . 2_655
N1 Co1 N2 90.15(7) . .
N1 Co1 N2 89.85(7) 2_655 .
N1 Co1 N2 90.15(7) 2_655 2_655
N1 Co1 N2 89.85(7) . 2_655
N2 Co1 N2 178.45(10) 2_655 .
C13 Co1 N1 90.13(5) . 2_655
C13 Co1 N1 90.13(5) . .
C13 Co1 N2 89.22(5) . 2_655
C13 Co1 N2 89.22(5) . .
C13 Co1 C14 180.0 . .
C14 Co1 N1 89.87(5) . 2_655
C14 Co1 N1 89.87(5) . .
C14 Co1 N2 90.78(5) . 2_655
C14 Co1 N2 90.78(5) . .
C1 N1 Co1 126.69(14) . .
C4 N1 Co1 126.74(14) . .
C4 N1 C1 106.55(17) . .
C6 N2 Co1 126.17(14) . .
C9 N2 Co1 127.01(14) . .
C9 N2 C6 106.73(17) . .
N1 C1 C2 109.60(18) . .
N1 C1 C10 124.66(19) . 2_655
C10 C1 C2 124.96(19) 2_655 .
C1 C2 H2 126.6 . .
C3 C2 C1 106.73(19) . .
C3 C2 H2 126.6 . .
C2 C3 H3 126.3 . .
C2 C3 C4 107.45(19) . .
C4 C3 H3 126.3 . .
N1 C4 C3 109.54(18) . .
N1 C4 C5 125.39(19) . .
C5 C4 C3 124.7(2) . .
C4 C5 C11 118.52(19) . .
C6 C5 C4 121.63(19) . .
C6 C5 C11 119.51(19) . .
N2 C6 C5 124.98(19) . .
N2 C6 C7 109.02(18) . .
C5 C6 C7 125.4(2) . .
C6 C7 H7 126.4 . .
C8 C7 C6 107.24(19) . .
C8 C7 H7 126.4 . .
C7 C8 H8 126.4 . .
C7 C8 C9 107.12(19) . .
C9 C8 H8 126.4 . .
N2 C9 C8 109.78(18) . .
N2 C9 C10 125.23(18) . .
C10 C9 C8 124.57(19) . .
C1 C10 C9 121.37(19) 2_655 .
C1 C10 C12 119.97(19) 2_655 .
C9 C10 C12 118.13(19) . .
C5 C11 H11A 109.5 . .
C5 C11 H11B 109.5 . .
C5 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N3 C13 Co1 180.0 . .
N4 C14 Co1 180.0 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
N5 C16 C15 179.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.9364(16) .
Co1 N1 1.9364(17) 2_655
Co1 N2 1.9369(16) .
Co1 N2 1.9369(16) 2_655
Co1 C13 1.924(3) .
Co1 C14 1.931(3) .
N1 C1 1.379(3) .
N1 C4 1.363(3) .
N2 C6 1.379(3) .
N2 C9 1.363(3) .
N3 C13 1.139(4) .
N4 C14 1.131(4) .
C1 C2 1.439(3) .
C1 C10 1.393(3) 2_655
C2 H2 0.9500 .
C2 C3 1.350(3) .
C3 H3 0.9500 .
C3 C4 1.441(3) .
C4 C5 1.403(3) .
C5 C6 1.392(3) .
C5 C11 1.505(3) .
C6 C7 1.439(3) .
C7 H7 0.9500 .
C7 C8 1.349(3) .
C8 H8 0.9500 .
C8 C9 1.435(3) .
C9 C10 1.405(3) .
C10 C1 1.393(3) 2_655
C10 C12 1.504(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
N5 C16 1.143(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15 C16 1.449(4) .
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
Co1 N1 C1 C2 177.51(14) . .
Co1 N1 C1 C10 -12.2(3) . 2_655
Co1 N1 C4 C3 -179.74(14) . .
Co1 N1 C4 C5 -6.2(3) . .
Co1 N2 C6 C5 13.6(3) . .
Co1 N2 C6 C7 -175.06(14) . .
Co1 N2 C9 C8 177.01(14) . .
Co1 N2 C9 C10 4.2(3) . .
N1 C1 C2 C3 3.1(2) . .
N1 C4 C5 C6 -11.4(3) . .
N1 C4 C5 C11 175.4(2) . .
N2 C6 C7 C8 -3.2(2) . .
N2 C9 C10 C1 14.3(3) . 2_655
N2 C9 C10 C12 -174.03(19) . .
C1 N1 C4 C3 -1.0(2) . .
C1 N1 C4 C5 172.5(2) . .
C1 C2 C3 C4 -3.6(2) . .
C2 C3 C4 N1 3.0(2) . .
C2 C3 C4 C5 -170.6(2) . .
C3 C4 C5 C6 161.3(2) . .
C3 C4 C5 C11 -11.9(3) . .
C4 N1 C1 C2 -1.2(2) . .
C4 N1 C1 C10 169.10(19) . 2_655
C4 C5 C6 N2 7.4(3) . .
C4 C5 C6 C7 -162.5(2) . .
C5 C6 C7 C8 168.2(2) . .
C6 N2 C9 C8 0.2(2) . .
C6 N2 C9 C10 -172.56(19) . .
C6 C7 C8 C9 3.2(2) . .
C7 C8 C9 N2 -2.2(2) . .
C7 C8 C9 C10 170.6(2) . .
C8 C9 C10 C1 -157.5(2) . 2_655
C8 C9 C10 C12 14.2(3) . .
C9 N2 C6 C5 -169.6(2) . .
C9 N2 C6 C7 1.7(2) . .
C10 C1 C2 C3 -167.2(2) 2_655 .
C11 C5 C6 N2 -179.4(2) . .
C11 C5 C6 C7 10.6(3) . .
