#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/01/8000117.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_8000117
loop_
_publ_author_name
'Yu, Derrick Etherbert C.'
'Imai, Hiroyuki'
'Ushio, Mamoru'
'Takeda, Sayaka'
'Naito, Toshio'
'Inabe, Tamotsu'
_publ_section_title
;
 One-step Synthesis of Partially Oxidized Cobalt(III) Phthalocyanine Salts
 with Axial Ligands
;
_journal_issue                   6
_journal_name_full               'Chemistry Letters'
_journal_page_first              602
_journal_paper_doi               10.1246/cl.2006.602
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C88 H52 Cl4 Co2 N16 P '
_chemical_formula_sum            'C88 H52 Cl4 Co2 N16 P'
_chemical_formula_weight         1624.14
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   21.501(11)
_cell_length_b                   21.501(11)
_cell_length_c                   7.537(4)
_cell_measurement_reflns_used    26185
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3484(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            30942
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1658.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3984
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo² + 0.3000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                2308
_reflns_number_total             3984
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            35-602sup1.cif
_cod_data_source_block           '_TPPCoPcCl'
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C88 H52 Cl4 Co2 N16 P '
_cod_database_code               8000117
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,1/2+X,1/2+Z
3 1/2-X,1/2-Y,+Z
4 1/2+Y,-X,1/2+Z
5 -X,-Y,-Z
6 +Y,1/2-X,1/2-Z
7 1/2+X,1/2+Y,-Z
8 1/2-Y,+X,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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co(1) Co 0.0000 0.0000 0.0000 0.01197(10) Uani 1.00 2 d S
Cl(1) Cl -0.08668(3) -0.05122(3) -0.09475(8) 0.01904(14) Uani 1.00 1 d .
P(1) P 0.2500 0.2500 0.2500 0.0167(2) Uani 1.00 4 d S
N(1) N -0.07779(8) 0.13659(8) 0.0070(2) 0.0150(4) Uani 1.00 1 d .
N(2) N -0.05225(8) 0.04233(8) 0.1706(2) 0.0133(4) Uani 1.00 1 d .
N(3) N -0.05637(9) -0.03458(9) 0.4062(2) 0.0151(4) Uani 1.00 1 d .
N(4) N 0.01191(8) -0.06729(9) 0.1666(2) 0.0137(4) Uani 1.00 1 d .
C(1) C 0.00336(10) 0.13478(10) -0.4061(3) 0.0147(5) Uani 1.00 1 d .
C(2) C 0.02276(10) 0.16353(11) -0.5617(3) 0.0157(5) Uani 1.00 1 d .
C(3) C 0.00265(11) 0.22452(11) -0.5896(3) 0.0184(5) Uani 1.00 1 d .
C(4) C -0.03553(11) 0.25485(11) -0.4671(3) 0.0183(6) Uani 1.00 1 d .
C(5) C -0.05592(11) 0.22536(10) -0.3117(3) 0.0172(5) Uani 1.00 1 d .
C(6) C -0.03549(10) 0.16456(10) -0.2841(3) 0.0146(5) Uani 1.00 1 d .
C(7) C -0.04430(10) 0.12139(10) -0.1356(2) 0.0128(5) Uani 1.00 1 d .
C(8) C -0.08152(10) 0.09855(10) 0.1461(3) 0.0137(5) Uani 1.00 1 d .
C(9) C -0.12122(10) 0.11249(10) 0.2994(3) 0.0134(5) Uani 1.00 1 d .
C(10) C -0.15890(10) 0.16284(10) 0.3405(3) 0.0159(5) Uani 1.00 1 d .
C(11) C -0.19048(10) 0.16100(11) 0.5019(3) 0.0189(5) Uani 1.00 1 d .
C(12) C -0.18520(11) 0.11016(11) 0.6177(3) 0.0191(6) Uani 1.00 1 d .
C(13) C -0.14756(10) 0.05935(11) 0.5763(3) 0.0171(5) Uani 1.00 1 d .
C(14) C -0.11545(10) 0.06205(10) 0.4152(3) 0.0140(5) Uani 1.00 1 d .
C(15) C -0.07162(10) 0.01882(10) 0.3310(3) 0.0136(5) Uani 1.00 1 d .
C(16) C -0.01778(10) -0.07369(10) 0.3286(3) 0.0139(5) Uani 1.00 1 d .
C(17) C 0.23751(11) 0.18479(11) 0.3952(3) 0.0190(6) Uani 1.00 1 d .
C(18) C 0.27879(12) 0.13492(12) 0.4006(3) 0.0279(7) Uani 1.00 1 d .
C(19) C 0.26870(14) 0.08729(12) 0.5227(4) 0.0383(8) Uani 1.00 1 d .
C(20) C 0.21853(14) 0.08934(12) 0.6381(3) 0.0355(8) Uani 1.00 1 d .
C(21) C 0.17807(12) 0.13954(12) 0.6347(3) 0.0317(7) Uani 1.00 1 d .
C(22) C 0.18747(12) 0.18735(12) 0.5144(3) 0.0266(6) Uani 1.00 1 d .
H(1) H 0.0485 0.1427 -0.6452 0.019 Uiso 1.00 1 c R
H(2) H 0.0152 0.2458 -0.6941 0.022 Uiso 1.00 1 c R
H(3) H -0.0479 0.2965 -0.4894 0.022 Uiso 1.00 1 c R
H(4) H -0.0825 0.2457 -0.2295 0.021 Uiso 1.00 1 c R
H(5) H -0.1630 0.1971 0.2619 0.019 Uiso 1.00 1 c R
H(6) H -0.2163 0.1950 0.5343 0.023 Uiso 1.00 1 c R
H(7) H -0.2077 0.1103 0.7261 0.023 Uiso 1.00 1 c R
H(8) H -0.1439 0.0247 0.6540 0.021 Uiso 1.00 1 c R
H(9) H 0.3134 0.1335 0.3225 0.033 Uiso 1.00 1 c R
H(10) H 0.2964 0.0529 0.5267 0.046 Uiso 1.00 1 c R
H(11) H 0.2118 0.0563 0.7195 0.043 Uiso 1.00 1 c R
H(12) H 0.1441 0.1412 0.7150 0.038 Uiso 1.00 1 c R
H(13) H 0.1599 0.2219 0.5123 0.032 Uiso 1.00 1 c R
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 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Co Co 0.349 0.972
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, 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
Cl(1) Co(1) Cl(1) 0(440) . 55505
Cl(1) Co(1) N(2) 87.75(5) . .
Cl(1) Co(1) N(2) 92.25(5) . 55505
Cl(1) Co(1) N(4) 87.15(5) . .
Cl(1) Co(1) N(4) 92.85(5) . 55505
Cl(1) Co(1) N(2) 92.25(5) 55505 .
Cl(1) Co(1) N(2) 87.75(5) 55505 55505
Cl(1) Co(1) N(4) 92.85(5) 55505 .
Cl(1) Co(1) N(4) 87.15(5) 55505 55505
N(2) Co(1) N(2) 180.00(10) . 55505
N(2) Co(1) N(4) 89.85(7) . .
N(2) Co(1) N(4) 90.15(7) . 55505
N(2) Co(1) N(4) 90.15(7) 55505 .
N(2) Co(1) N(4) 89.85(7) 55505 55505
N(4) Co(1) N(4) 180.00(10) . 55505
C(17) P(1) C(17) 105.04(11) . 55503
C(17) P(1) C(17) 111.73(10) . 55506
C(17) P(1) C(17) 111.73(10) . 55508
C(17) P(1) C(17) 111.73(10) 55503 55506
C(17) P(1) C(17) 111.73(10) 55503 55508
C(17) P(1) C(17) 105.04(11) 55506 55508
C(7) N(1) C(8) 121.06(18) . .
Co(1) N(2) C(8) 126.15(15) . .
Co(1) N(2) C(15) 125.96(14) . .
C(8) N(2) C(15) 107.61(17) . .
C(15) N(3) C(16) 121.3(2) . .
Co(1) N(4) C(7) 126.12(15) . 55505
Co(1) N(4) C(16) 125.89(14) . .
C(7) N(4) C(16) 107.42(18) 55505 .
C(2) C(1) C(6) 122.1(2) . .
C(2) C(1) C(16) 132.0(2) . 55505
C(6) C(1) C(16) 105.9(2) . 55505
C(1) C(2) C(3) 116.9(2) . .
C(2) C(3) C(4) 121.4(2) . .
C(3) C(4) C(5) 121.7(2) . .
C(4) C(5) C(6) 116.8(2) . .
C(1) C(6) C(5) 121.3(2) . .
C(1) C(6) C(7) 106.83(18) . .
C(5) C(6) C(7) 131.8(2) . .
N(1) C(7) N(4) 128.1(2) . 55505
N(1) C(7) C(6) 121.96(19) . .
N(4) C(7) C(6) 109.88(18) 55505 .
N(1) C(8) N(2) 128.2(2) . .
N(1) C(8) C(9) 121.96(19) . .
N(2) C(8) C(9) 109.86(19) . .
C(8) C(9) C(10) 132.4(2) . .
C(8) C(9) C(14) 106.34(18) . .
C(10) C(9) C(14) 121.2(2) . .
C(9) C(10) C(11) 117.2(2) . .
C(10) C(11) C(12) 121.7(2) . .
C(11) C(12) C(13) 121.2(2) . .
C(12) C(13) C(14) 116.6(2) . .
C(9) C(14) C(13) 122.0(2) . .
C(9) C(14) C(15) 106.2(2) . .
C(13) C(14) C(15) 131.8(2) . .
N(2) C(15) N(3) 128.4(2) . .
N(2) C(15) C(14) 109.97(18) . .
N(3) C(15) C(14) 121.6(2) . .
N(3) C(16) N(4) 128.2(2) . .
N(3) C(16) C(1) 121.8(2) . 55505
N(4) C(16) C(1) 109.99(18) . 55505
P(1) C(17) C(18) 121.52(19) . .
P(1) C(17) C(22) 118.27(18) . .
C(18) C(17) C(22) 120.0(2) . .
C(17) C(18) C(19) 119.1(2) . .
C(18) C(19) C(20) 120.8(2) . .
C(19) C(20) C(21) 120.1(2) . .
C(20) C(21) C(22) 119.9(2) . .
C(17) C(22) C(21) 120.1(2) . .
C(1) C(2) H(1) 121.6 . .
C(3) C(2) H(1) 121.5 . .
C(2) C(3) H(2) 119.3 . .
C(4) C(3) H(2) 119.3 . .
C(3) C(4) H(3) 119.2 . .
C(5) C(4) H(3) 119.1 . .
C(4) C(5) H(4) 121.7 . .
C(6) C(5) H(4) 121.6 . .
C(9) C(10) H(5) 121.4 . .
C(11) C(10) H(5) 121.4 . .
C(10) C(11) H(6) 119.1 . .
C(12) C(11) H(6) 119.2 . .
C(11) C(12) H(7) 119.4 . .
C(13) C(12) H(7) 119.4 . .
C(12) C(13) H(8) 121.6 . .
C(14) C(13) H(8) 121.8 . .
C(17) C(18) H(9) 120.5 . .
C(19) C(18) H(9) 120.5 . .
C(18) C(19) H(10) 119.6 . .
C(20) C(19) H(10) 119.6 . .
C(19) C(20) H(11) 120.0 . .
C(21) C(20) H(11) 120.0 . .
C(20) C(21) H(12) 120.1 . .
C(22) C(21) H(12) 120.1 . .
C(17) C(22) H(13) 119.9 . .
C(21) C(22) H(13) 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co(1) Cl(1) 2.2795(6) .
Co(1) Cl(1) 2.2795(6) 55505
Co(1) N(2) 1.9348(18) .
Co(1) N(2) 1.9348(18) 55505
Co(1) N(4) 1.9329(19) .
Co(1) N(4) 1.9329(19) 55505
P(1) C(17) 1.799(2) .
P(1) C(17) 1.799(2) 55503
P(1) C(17) 1.799(2) 55506
P(1) C(17) 1.799(2) 55508
N(1) C(7) 1.334(2) .
N(1) C(8) 1.332(2) .
N(2) C(8) 1.375(2) .
N(2) C(15) 1.375(3) .
N(3) C(15) 1.322(2) .
N(3) C(16) 1.318(2) .
N(4) C(7) 1.376(2) 55505
N(4) C(16) 1.384(3) .
C(1) C(2) 1.390(3) .
C(1) C(6) 1.398(3) .
C(1) C(16) 1.471(3) 55505
C(2) C(3) 1.397(3) .
C(3) C(4) 1.397(3) .
C(4) C(5) 1.402(3) .
C(5) C(6) 1.395(3) .
C(6) C(7) 1.466(3) .
C(8) C(9) 1.468(3) .
C(9) C(10) 1.387(3) .
C(9) C(14) 1.397(3) .
C(10) C(11) 1.394(3) .
C(11) C(12) 1.404(3) .
C(12) C(13) 1.395(3) .
C(13) C(14) 1.398(3) .
C(14) C(15) 1.468(3) .
C(17) C(18) 1.393(3) .
C(17) C(22) 1.403(3) .
C(18) C(19) 1.394(3) .
C(19) C(20) 1.386(4) .
C(20) C(21) 1.387(4) .
C(21) C(22) 1.386(3) .
C(2) H(1) 0.950 .
C(3) H(2) 0.950 .
C(4) H(3) 0.950 .
C(5) H(4) 0.950 .
C(10) H(5) 0.950 .
C(11) H(6) 0.950 .
C(12) H(7) 0.950 .
C(13) H(8) 0.950 .
C(18) H(9) 0.950 .
C(19) H(10) 0.950 .
C(20) H(11) 0.950 .
C(21) H(12) 0.950 .
C(22) H(13) 0.950 .
