#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008129.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_7008129
loop_
_publ_author_name
'Chang, Jung-Che'
'Ma, Chi-Juan'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
'Yeh, Chen-Yu'
_publ_section_title
;
 Porphyrin-triarylamine conjugates: strong electronic communication
 between triarylamine redox centers via the porphyrin dication.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1504
_journal_page_last               1508
_journal_paper_doi               10.1039/b417350c
_journal_year                    2005
_chemical_formula_sum            'C83 H63 N7 Zn'
_chemical_formula_weight         1223.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.799(3)
_cell_angle_beta                 93.972(4)
_cell_angle_gamma                94.086(4)
_cell_formula_units_Z            1
_cell_length_a                   7.0958(4)
_cell_length_b                   14.3751(8)
_cell_length_c                   15.7008(10)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     1551.80(16)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15547
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+0.8719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                4041
_reflns_number_total             5456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417350c.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zn Zn 0.0000 0.0000 0.0000 0.03484(18) Uani 1 2 d S . .
N1 N -0.1714(3) 0.10822(17) 0.02618(15) 0.0315(5) Uani 1 1 d . . .
N2 N 0.1896(3) 0.07103(17) 0.10125(16) 0.0321(6) Uani 1 1 d . . .
N3 N 1.4096(4) -0.23337(19) 0.28661(17) 0.0389(6) Uani 1 1 d . . .
C1 C -0.3458(4) 0.1128(2) -0.01571(19) 0.0325(7) Uani 1 1 d . . .
C2 C -0.4269(4) 0.1992(2) 0.0255(2) 0.0360(7) Uani 1 1 d . . .
H2A H -0.5463 0.2189 0.0090 0.043 Uiso 1 1 calc R . .
C3 C -0.3003(4) 0.2466(2) 0.0921(2) 0.0364(7) Uani 1 1 d . . .
H3A H -0.3138 0.3062 0.1310 0.044 Uiso 1 1 calc R . .
C4 C -0.1411(4) 0.1898(2) 0.09287(19) 0.0331(7) Uani 1 1 d . . .
C5 C 0.0199(4) 0.2145(2) 0.1532(2) 0.0345(7) Uani 1 1 d . . .
C6 C 0.1708(4) 0.1577(2) 0.15792(19) 0.0338(7) Uani 1 1 d . . .
C7 C 0.3309(4) 0.1806(2) 0.2226(2) 0.0369(7) Uani 1 1 d . . .
H7A H 0.3530 0.2361 0.2691 0.044 Uiso 1 1 calc R . .
C8 C 0.4439(4) 0.1083(2) 0.2049(2) 0.0370(7) Uani 1 1 d . . .
H8A H 0.5598 0.1033 0.2370 0.044 Uiso 1 1 calc R . .
C9 C 0.3570(4) 0.0406(2) 0.12893(19) 0.0335(7) Uani 1 1 d . . .
C10 C 0.4330(4) -0.0442(2) 0.08859(19) 0.0325(7) Uani 1 1 d . . .
C11 C 0.0353(4) 0.3116(2) 0.2149(2) 0.0347(7) Uani 1 1 d . . .
C12 C 0.1041(4) 0.3909(2) 0.1843(2) 0.0374(7) Uani 1 1 d . . .
C13 C 0.1203(4) 0.4812(2) 0.2405(2) 0.0404(7) Uani 1 1 d . . .
H13A H 0.1694 0.5346 0.2198 0.048 Uiso 1 1 calc R . .
C14 C 0.0675(4) 0.4963(2) 0.3253(2) 0.0402(7) Uani 1 1 d . . .
C15 C -0.0003(5) 0.4170(2) 0.3540(2) 0.0419(8) Uani 1 1 d . . .
H15A H -0.0368 0.4257 0.4122 0.050 Uiso 1 1 calc R . .
C16 C -0.0170(4) 0.3244(2) 0.3008(2) 0.0375(7) Uani 1 1 d . . .
C17 C 0.1614(6) 0.3799(3) 0.0923(2) 0.0527(9) Uani 1 1 d . . .
H17A H 0.2056 0.4428 0.0830 0.079 Uiso 1 1 calc R . .
H17B H 0.0521 0.3525 0.0504 0.079 Uiso 1 1 calc R . .
H17C H 0.2638 0.3374 0.0835 0.079 Uiso 1 1 calc R . .
C18 C 0.0789(6) 0.5954(2) 0.3824(2) 0.0530(9) Uani 1 1 d . . .
H18A H 0.1301 0.6415 0.3505 0.079 Uiso 1 1 calc R . .
H18B H 0.1622 0.5987 0.4357 0.079 Uiso 1 1 calc R . .
H18C H -0.0482 0.6108 0.3985 0.079 Uiso 1 1 calc R . .
C19 C -0.0910(5) 0.2405(2) 0.3368(2) 0.0496(9) Uani 1 1 d . . .
H19A H -0.1194 0.2636 0.3977 0.074 Uiso 1 1 calc R . .
H19B H 0.0054 0.1946 0.3346 0.074 Uiso 1 1 calc R . .
H19C H -0.2067 0.2090 0.3014 0.074 Uiso 1 1 calc R . .
C20 C 0.6129(4) -0.0641(2) 0.1251(2) 0.0361(7) Uani 1 1 d . . .
C21 C 0.7614(4) -0.0844(2) 0.1547(2) 0.0377(7) Uani 1 1 d . . .
C22 C 0.9294(4) -0.1192(2) 0.1883(2) 0.0350(7) Uani 1 1 d . . .
C23 C 1.0691(4) -0.0599(2) 0.2461(2) 0.0388(7) Uani 1 1 d . . .
H23A H 1.0563 0.0068 0.2639 0.047 Uiso 1 1 calc R . .
C24 C 1.2272(4) -0.0979(2) 0.2780(2) 0.0396(7) Uani 1 1 d . . .
H24A H 1.3221 -0.0566 0.3167 0.047 Uiso 1 1 calc R . .
C25 C 1.2482(4) -0.1949(2) 0.25406(19) 0.0347(7) Uani 1 1 d . . .
C26 C 1.1075(4) -0.2542(2) 0.1969(2) 0.0405(8) Uani 1 1 d . . .
H26A H 1.1187 -0.3212 0.1806 0.049 Uiso 1 1 calc R . .
C27 C 0.9526(4) -0.2169(2) 0.1639(2) 0.0400(7) Uani 1 1 d . . .
H27A H 0.8599 -0.2582 0.1239 0.048 Uiso 1 1 calc R . .
C28 C 1.5040(4) -0.1900(2) 0.3706(2) 0.0405(8) Uani 1 1 d . . .
C29 C 1.4023(5) -0.1679(3) 0.4439(2) 0.0482(8) Uani 1 1 d . . .
H29A H 1.2680 -0.1796 0.4379 0.058 Uiso 1 1 calc R . .
C30 C 1.4958(6) -0.1291(3) 0.5249(2) 0.0639(11) Uani 1 1 d . . .
H30A H 1.4256 -0.1137 0.5748 0.077 Uiso 1 1 calc R . .
C31 C 1.6901(7) -0.1124(3) 0.5346(3) 0.0759(14) Uani 1 1 d . . .
H31A H 1.7540 -0.0868 0.5910 0.091 Uiso 1 1 calc R . .
C32 C 1.7913(6) -0.1328(3) 0.4627(3) 0.0732(13) Uani 1 1 d . . .
H32A H 1.9255 -0.1208 0.4694 0.088 Uiso 1 1 calc R . .
C33 C 1.6993(5) -0.1709(3) 0.3800(2) 0.0538(9) Uani 1 1 d . . .
H33A H 1.7701 -0.1838 0.3302 0.065 Uiso 1 1 calc R . .
C34 C 1.4876(4) -0.3126(2) 0.2335(2) 0.0351(7) Uani 1 1 d . . .
C35 C 1.5709(5) -0.3801(2) 0.2715(2) 0.0432(8) Uani 1 1 d . . .
H35A H 1.5746 -0.3737 0.3331 0.052 Uiso 1 1 calc R . .
C36 C 1.6480(5) -0.4563(3) 0.2202(2) 0.0496(9) Uani 1 1 d . . .
H36A H 1.7046 -0.5019 0.2468 0.059 Uiso 1 1 calc R . .
C37 C 1.6436(5) -0.4667(2) 0.1308(2) 0.0477(9) Uani 1 1 d . . .
H37A H 1.6986 -0.5187 0.0957 0.057 Uiso 1 1 calc R . .
C38 C 1.5582(5) -0.4006(2) 0.0924(2) 0.0450(8) Uani 1 1 d . . .
H38A H 1.5520 -0.4081 0.0306 0.054 Uiso 1 1 calc R . .
C39 C 1.4819(4) -0.3237(2) 0.1435(2) 0.0399(7) Uani 1 1 d . . .
H39A H 1.4253 -0.2782 0.1166 0.048 Uiso 1 1 calc R . .
C40 C 0.5749(10) -0.4120(7) 0.5132(5) 0.141(3) Uani 1 1 d . . .
H40A H 0.5789 -0.3410 0.5156 0.169 Uiso 1 1 d . . .
N41 N 0.4787(7) -0.4530(5) 0.5751(4) 0.1102(18) Uani 0.50 1 d P A 1
C41 C 0.4787(7) -0.4530(5) 0.5751(4) 0.1102(18) Uani 0.50 1 d P A 2
H41A H 0.5027 -0.4270 0.6363 0.132 Uiso 0.50 1 calc PR A 2
C42 C 0.3467(9) -0.5333(5) 0.5420(5) 0.1001(18) Uani 1 1 d . . .
H42A H 0.2181 -0.5426 0.5590 0.120 Uiso 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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
N1 Zn N1 180.00(19) . 2 ?
N1 Zn N2 90.00(9) . . ?
N1 Zn N2 90.00(9) 2 . ?
N1 Zn N2 90.00(9) . 2 ?
N1 Zn N2 90.00(9) 2 2 ?
N2 Zn N2 180.00(19) . 2 ?
C1 N1 C4 105.9(2) . . ?
C1 N1 Zn 127.04(19) . . ?
C4 N1 Zn 126.96(19) . . ?
C9 N2 C6 106.2(2) . . ?
C9 N2 Zn 126.95(19) . . ?
C6 N2 Zn 126.76(19) . . ?
C25 N3 C28 120.8(2) . . ?
C25 N3 C34 120.5(2) . . ?
C28 N3 C34 118.6(2) . . ?
N1 C1 C10 125.3(3) . 2 ?
N1 C1 C2 110.0(3) . . ?
C10 C1 C2 124.6(3) 2 . ?
C3 C2 C1 107.0(3) . . ?
C2 C3 C4 107.1(3) . . ?
N1 C4 C5 125.5(3) . . ?
N1 C4 C3 110.0(2) . . ?
C5 C4 C3 124.5(3) . . ?
C6 C5 C4 125.2(3) . . ?
C6 C5 C11 117.5(3) . . ?
C4 C5 C11 117.3(3) . . ?
N2 C6 C5 125.5(3) . . ?
N2 C6 C7 109.3(3) . . ?
C5 C6 C7 125.2(3) . . ?
C8 C7 C6 107.1(3) . . ?
C7 C8 C9 107.5(3) . . ?
N2 C9 C10 125.2(3) . . ?
N2 C9 C8 109.8(3) . . ?
C10 C9 C8 125.0(3) . . ?
C9 C10 C1 125.4(3) . 2 ?
C9 C10 C20 117.9(3) . . ?
C1 C10 C20 116.7(3) 2 . ?
C16 C11 C12 119.8(3) . . ?
C16 C11 C5 122.0(3) . . ?
C12 C11 C5 118.2(3) . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 C17 119.6(3) . . ?
C11 C12 C17 121.3(3) . . ?
C14 C13 C12 122.4(3) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C18 121.8(3) . . ?
C13 C14 C18 120.8(3) . . ?
C14 C15 C16 122.5(3) . . ?
C15 C16 C11 118.8(3) . . ?
C15 C16 C19 119.7(3) . . ?
C11 C16 C19 121.5(3) . . ?
C21 C20 C10 177.5(3) . . ?
C20 C21 C22 173.7(3) . . ?
C23 C22 C27 118.3(3) . . ?
C23 C22 C21 122.8(3) . . ?
C27 C22 C21 118.9(3) . . ?
C24 C23 C22 120.4(3) . . ?
C25 C24 C23 121.0(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 N3 120.8(3) . . ?
C26 C25 N3 120.6(3) . . ?
C27 C26 C25 120.7(3) . . ?
C26 C27 C22 121.1(3) . . ?
C33 C28 C29 119.3(3) . . ?
C33 C28 N3 120.0(3) . . ?
C29 C28 N3 120.6(3) . . ?
C30 C29 C28 120.0(4) . . ?
C29 C30 C31 120.6(4) . . ?
C32 C31 C30 119.9(4) . . ?
C31 C32 C33 120.5(4) . . ?
C28 C33 C32 119.7(4) . . ?
C39 C34 C35 118.9(3) . . ?
C39 C34 N3 120.7(3) . . ?
C35 C34 N3 120.5(3) . . ?
C36 C35 C34 120.4(3) . . ?
C37 C36 C35 120.6(3) . . ?
C36 C37 C38 119.3(3) . . ?
C39 C38 C37 120.4(3) . . ?
C38 C39 C34 120.4(3) . . ?
C42 C40 N41 116.9(9) 2_646 . ?
C42 N41 C40 117.7(6) . . ?
C40 C42 N41 106.2(7) 2_646 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N1 2.031(2) . ?
Zn N1 2.031(2) 2 ?
Zn N2 2.042(2) . ?
Zn N2 2.042(2) 2 ?
N1 C1 1.374(4) . ?
N1 C4 1.381(4) . ?
N2 C9 1.371(4) . ?
N2 C6 1.383(4) . ?
N3 C25 1.419(4) . ?
N3 C28 1.425(4) . ?
N3 C34 1.425(4) . ?
C1 C10 1.406(4) 2 ?
C1 C2 1.446(4) . ?
C2 C3 1.353(4) . ?
C3 C4 1.441(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.399(4) . ?
C5 C11 1.505(4) . ?
C6 C7 1.439(4) . ?
C7 C8 1.349(4) . ?
C8 C9 1.432(4) . ?
C9 C10 1.406(4) . ?
C10 C1 1.406(4) 2 ?
C10 C20 1.437(4) . ?
C11 C16 1.399(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.391(4) . ?
C12 C17 1.506(5) . ?
C13 C14 1.384(5) . ?
C14 C15 1.384(5) . ?
C14 C18 1.499(4) . ?
C15 C16 1.397(4) . ?
C16 C19 1.518(4) . ?
C20 C21 1.202(4) . ?
C21 C22 1.437(4) . ?
C22 C23 1.395(4) . ?
C22 C27 1.395(4) . ?
C23 C24 1.392(4) . ?
C24 C25 1.383(4) . ?
C25 C26 1.395(4) . ?
C26 C27 1.376(4) . ?
C28 C33 1.384(5) . ?
C28 C29 1.390(5) . ?
C29 C30 1.374(5) . ?
C30 C31 1.374(6) . ?
C31 C32 1.367(6) . ?
C32 C33 1.389(5) . ?
C34 C39 1.385(4) . ?
C34 C35 1.391(4) . ?
C35 C36 1.379(5) . ?
C36 C37 1.377(5) . ?
C37 C38 1.385(5) . ?
C38 C39 1.382(5) . ?
C40 C42 1.228(9) 2_646 ?
C40 N41 1.429(8) . ?
N41 C42 1.412(8) . ?
C42 C40 1.228(9) 2_646 ?
