#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/50/7115019.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_7115019
loop_
_publ_author_name
'Nakano, Aiko'
'Aratani, Naoki'
'Furuta, Hiroyuki'
'Osuka, Atsuhiro'
_publ_section_title
;
 Directly linked dehydropurpurin--porphyrin dyads from Ag(i)-promoted
 oxidation of meso-phenylethynyl substituted zinc(ii) porphyrins
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1920
_journal_paper_doi               10.1039/b106050n
_journal_year                    2001
_chemical_formula_sum            'C91 H62 Cu2 N8'
_chemical_formula_weight         1394.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2000-11-18
_audit_creation_method           'by teXsan for Windows v1.06'
_audit_update_record
;
?
;
_cell_angle_alpha                99.737(2)
_cell_angle_beta                 106.210(3)
_cell_angle_gamma                83.472(5)
_cell_formula_units_Z            2
_cell_length_a                   13.204(1)
_cell_length_b                   24.665(1)
_cell_length_c                   11.0879(9)
_cell_measurement_reflns_used    15197
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.9
_cell_volume                     3409.1(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku RAXIS-RAPID'
_diffrn_orient_matrix_UB_11      0.07573
_diffrn_orient_matrix_UB_12      0.00096
_diffrn_orient_matrix_UB_13      0.00094
_diffrn_orient_matrix_UB_21      -0.00313
_diffrn_orient_matrix_UB_22      0.04049
_diffrn_orient_matrix_UB_23      0.03110
_diffrn_orient_matrix_UB_31      0.02251
_diffrn_orient_matrix_UB_32      -0.00777
_diffrn_orient_matrix_UB_33      0.08967
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04204
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14748
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.84
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.165
_exptl_absorpt_correction_T_min  0.821
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1444.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.488
_refine_ls_goodness_of_fit_ref   0.490
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     858
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0660
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                8332
_reflns_number_total             14748
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            b106050n.txt
_cod_data_source_block           '_Cu-dimer'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3409.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C91 H62 Cu2 N8 '
_cod_database_code               7115019
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
Cu(1) 0.97355(8) 0.08828(4) 0.4428(1) 0.0435(3) 1.000 . Uani d
Cu(2) 0.57639(8) 0.40937(4) 0.3421(1) 0.0418(3) 1.000 . Uani d
N(1) 0.9624(5) 0.1579(3) 0.5612(7) 0.046(2) 1.000 . Uani d
N(2) 1.1193(5) 0.0721(3) 0.5521(7) 0.047(2) 1.000 . Uani d
N(3) 0.9864(5) 0.0196(3) 0.3218(7) 0.046(2) 1.000 . Uani d
N(4) 0.8284(5) 0.1052(3) 0.3311(7) 0.043(2) 1.000 . Uani d
N(5) 0.5333(5) 0.3603(3) 0.4349(6) 0.041(2) 1.000 . Uani d
N(6) 0.4445(5) 0.4575(3) 0.3548(6) 0.041(2) 1.000 . Uani d
N(7) 0.6143(5) 0.4573(3) 0.2398(7) 0.046(2) 1.000 . Uani d
N(8) 0.7073(5) 0.3570(3) 0.3282(7) 0.044(2) 1.000 . Uani d
C(1) 0.8723(6) 0.1930(3) 0.5584(8) 0.045(2) 1.000 . Uani d
C(2) 0.8947(7) 0.2375(4) 0.660(1) 0.060(3) 1.000 . Uani d
C(3) 0.9966(8) 0.2297(4) 0.726(1) 0.065(3) 1.000 . Uani d
C(4) 1.0382(7) 0.1802(4) 0.6641(9) 0.053(3) 1.000 . Uani d
C(5) 1.1421(7) 0.1570(4) 0.7085(9) 0.056(3) 1.000 . Uani d
C(6) 1.1774(7) 0.1057(4) 0.655(1) 0.056(3) 1.000 . Uani d
C(7) 1.2796(7) 0.0782(5) 0.703(1) 0.068(3) 1.000 . Uani d
C(8) 1.2810(7) 0.0279(4) 0.631(1) 0.070(3) 1.000 . Uani d
C(9) 1.1821(7) 0.0244(4) 0.5362(9) 0.054(3) 1.000 . Uani d
C(10) 1.1555(7) -0.0194(4) 0.443(1) 0.055(3) 1.000 . Uani d
C(11) 1.0657(7) -0.0218(3) 0.3414(9) 0.051(3) 1.000 . Uani d
C(12) 1.0449(7) -0.0662(4) 0.239(1) 0.058(3) 1.000 . Uani d
C(13) 0.9546(7) -0.0523(4) 0.1565(9) 0.057(3) 1.000 . Uani d
C(14) 0.9181(7) 0.0018(3) 0.2092(9) 0.050(3) 1.000 . Uani d
C(15) 0.8215(7) 0.0299(3) 0.1524(9) 0.049(3) 1.000 . Uani d
C(16) 0.7810(6) 0.0783(3) 0.2143(9) 0.048(2) 1.000 . Uani d
C(17) 0.6799(7) 0.1063(4) 0.1632(9) 0.056(3) 1.000 . Uani d
C(18) 0.6658(7) 0.1485(4) 0.2537(9) 0.053(3) 1.000 . Uani d
C(19) 0.7574(6) 0.1485(3) 0.3578(8) 0.045(2) 1.000 . Uani d
C(20) 0.7755(6) 0.1875(3) 0.4657(8) 0.043(2) 1.000 . Uani d
C(21) 1.2137(7) 0.1879(4) 0.822(1) 0.063(3) 1.000 . Uani d
C(22) 1.2470(8) 0.2395(4) 0.818(1) 0.072(4) 1.000 . Uani d
C(23) 1.3076(9) 0.2691(5) 0.925(1) 0.084(4) 1.000 . Uani d
C(24) 1.3362(9) 0.2502(6) 1.040(1) 0.086(4) 1.000 . Uani d
C(25) 1.307(1) 0.1992(6) 1.045(1) 0.094(5) 1.000 . Uani d
C(26) 1.2462(9) 0.1683(5) 0.938(1) 0.081(4) 1.000 . Uani d
C(27) 1.395(1) 0.2846(7) 1.158(1) 0.123(6) 1.000 . Uani d
C(28) 0.7591(7) 0.0045(4) 0.0251(9) 0.053(3) 1.000 . Uani d
C(29) 0.6606(8) -0.0158(4) 0.007(1) 0.062(3) 1.000 . Uani d
C(30) 0.6062(8) -0.0418(5) -0.110(1) 0.074(4) 1.000 . Uani d
C(31) 0.649(1) -0.0489(5) -0.213(1) 0.078(4) 1.000 . Uani d
C(32) 0.746(1) -0.0293(5) -0.195(1) 0.077(4) 1.000 . Uani d
C(33) 0.7997(8) -0.0029(4) -0.079(1) 0.065(3) 1.000 . Uani d
C(34) 0.589(1) -0.0775(7) -0.340(1) 0.134(7) 1.000 . Uani d
C(35) 0.6875(6) 0.2306(3) 0.4793(8) 0.044(2) 1.000 . Uani d
C(36) 0.6057(6) 0.2270(3) 0.5314(8) 0.043(2) 1.000 . Uani d
C(37) 0.5853(6) 0.1848(3) 0.5967(9) 0.050(3) 1.000 . Uani d
C(38) 0.5157(9) 0.1963(5) 0.673(1) 0.092(5) 1.000 . Uani d
C(39) 0.500(1) 0.1587(5) 0.745(2) 0.113(6) 1.000 . Uani d
C(40) 0.5519(9) 0.1071(5) 0.739(1) 0.089(5) 1.000 . Uani d
C(41) 0.619(1) 0.0943(5) 0.666(1) 0.097(5) 1.000 . Uani d
C(42) 0.6361(9) 0.1329(4) 0.595(1) 0.085(4) 1.000 . Uani d
C(43) 0.5870(6) 0.3120(3) 0.4576(8) 0.040(2) 1.000 . Uani d
C(44) 0.5374(6) 0.2793(3) 0.5160(8) 0.042(2) 1.000 . Uani d
C(45) 0.4472(6) 0.3092(3) 0.5300(8) 0.044(2) 1.000 . Uani d
C(46) 0.4446(6) 0.3609(3) 0.4799(8) 0.039(2) 1.000 . Uani d
C(47) 0.3671(6) 0.4039(3) 0.4733(8) 0.043(2) 1.000 . Uani d
C(48) 0.3716(6) 0.4511(3) 0.4191(8) 0.044(2) 1.000 . Uani d
C(49) 0.2996(6) 0.4992(3) 0.4197(9) 0.050(3) 1.000 . Uani d
C(50) 0.3285(7) 0.5342(3) 0.3550(9) 0.052(3) 1.000 . Uani d
C(51) 0.4168(6) 0.5078(3) 0.3127(8) 0.045(2) 1.000 . Uani d
C(52) 0.4664(6) 0.5289(3) 0.2369(8) 0.045(2) 1.000 . Uani d
C(53) 0.5545(6) 0.5035(3) 0.1977(8) 0.047(2) 1.000 . Uani d
C(54) 0.6006(7) 0.5240(4) 0.1118(8) 0.052(3) 1.000 . Uani d
C(55) 0.6883(7) 0.4915(4) 0.1067(9) 0.054(3) 1.000 . Uani d
C(56) 0.6985(7) 0.4503(4) 0.1878(8) 0.049(3) 1.000 . Uani d
C(57) 0.7833(6) 0.4101(3) 0.2100(8) 0.048(3) 1.000 . Uani d
C(58) 0.7855(6) 0.3667(3) 0.2741(9) 0.048(3) 1.000 . Uani d
C(59) 0.8670(7) 0.3223(4) 0.289(1) 0.059(3) 1.000 . Uani d
C(60) 0.8378(7) 0.2852(4) 0.347(1) 0.059(3) 1.000 . Uani d
C(61) 0.7384(6) 0.3069(3) 0.3727(8) 0.047(2) 1.000 . Uani d
C(62) 0.6782(6) 0.2843(3) 0.4311(8) 0.041(2) 1.000 . Uani d
C(63) 0.2735(6) 0.3996(3) 0.5210(8) 0.042(2) 1.000 . Uani d
C(64) 0.1714(7) 0.4050(4) 0.4420(9) 0.058(3) 1.000 . Uani d
C(65) 0.0845(7) 0.4004(4) 0.486(1) 0.068(3) 1.000 . Uani d
C(66) 0.0955(8) 0.3883(4) 0.605(1) 0.062(3) 1.000 . Uani d
C(67) 0.1960(8) 0.3827(4) 0.6824(9) 0.061(3) 1.000 . Uani d
C(68) 0.2837(7) 0.3881(4) 0.6410(9) 0.054(3) 1.000 . Uani d
C(69) -0.0014(9) 0.3819(5) 0.649(1) 0.092(5) 1.000 . Uani d
C(70) 0.4251(7) 0.5800(4) 0.1923(9) 0.052(3) 1.000 . Uani d
C(71) 0.3966(7) 0.6225(4) 0.1530(9) 0.056(3) 1.000 . Uani d
C(72) 0.3611(7) 0.6740(4) 0.1048(9) 0.054(3) 1.000 . Uani d
C(73) 0.2921(9) 0.7108(4) 0.154(1) 0.072(4) 1.000 . Uani d
C(74) 0.255(1) 0.7596(5) 0.107(1) 0.088(4) 1.000 . Uani d
C(75) 0.288(1) 0.7721(5) 0.010(1) 0.094(5) 1.000 . Uani d
C(76) 0.356(1) 0.7362(6) -0.041(1) 0.096(5) 1.000 . Uani d
C(77) 0.3936(9) 0.6867(5) 0.006(1) 0.078(4) 1.000 . Uani d
C(78) 0.8763(7) 0.4156(4) 0.1606(9) 0.053(3) 1.000 . Uani d
C(79) 0.9350(7) 0.4616(4) 0.208(1) 0.059(3) 1.000 . Uani d
C(80) 1.0240(8) 0.4660(4) 0.167(1) 0.068(3) 1.000 . Uani d
C(81) 1.0572(8) 0.4257(5) 0.082(1) 0.071(4) 1.000 . Uani d
C(82) 0.997(1) 0.3805(5) 0.034(1) 0.081(4) 1.000 . Uani d
C(83) 0.9073(8) 0.3756(4) 0.072(1) 0.072(4) 1.000 . Uani d
C(84) 1.158(1) 0.4297(6) 0.046(1) 0.105(5) 1.000 . Uani d
C(85) 0.0950(8) 0.1613(4) 0.2892(9) 0.159(7) 1.000 G Uiso d
C(86) 0.0271(7) 0.1428(3) 0.172(1) 0.159(6) 1.000 G Uiso d
C(87) -0.0016(6) 0.1763(5) 0.0764(7) 0.159 1.000 G Uiso d
C(88) 0.0376(8) 0.2283(4) 0.0984(9) 0.159 1.000 G Uiso d
C(89) 0.1056(8) 0.2468(3) 0.216(1) 0.159(7) 1.000 G Uiso d
C(90) 0.1343(6) 0.2133(5) 0.3112(7) 0.159(6) 1.000 G Uiso d
C(91) 0.196(2) 0.232(1) 0.425(3) 0.237(6) 1.000 . Uiso d
H(1) 0.8465 0.2673 0.6786 0.072 1.000 . Uiso c
H(2) 1.0335 0.2527 0.7986 0.078 1.000 . Uiso c
H(3) 1.3353 0.0926 0.7720 0.082 1.000 . Uiso c
H(4) 1.3374 -0.0000 0.6416 0.083 1.000 . Uiso c
H(5) 1.2034 -0.0513 0.4475 0.066 1.000 . Uiso c
H(6) 1.0877 -0.0996 0.2311 0.070 1.000 . Uiso c
H(7) 0.9209 -0.0736 0.0787 0.068 1.000 . Uiso c
H(8) 0.6325 0.0969 0.0820 0.067 1.000 . Uiso c
H(9) 0.6053 0.1737 0.2484 0.063 1.000 . Uiso c
H(10) 1.2275 0.2541 0.7404 0.087 1.000 . Uiso c
H(11) 1.3300 0.3037 0.9193 0.100 1.000 . Uiso c
H(12) 1.3293 0.1847 1.1232 0.113 1.000 . Uiso c
H(13) 1.2266 0.1332 0.9447 0.097 1.000 . Uiso c
H(14) 1.3791 0.2745 1.2296 0.147 1.000 . Uiso c
H(15) 1.4685 0.2788 1.1666 0.147 1.000 . Uiso c
H(16) 1.3734 0.3225 1.1533 0.147 1.000 . Uiso c
H(17) 0.6303 -0.0116 0.0767 0.075 1.000 . Uiso c
H(18) 0.5391 -0.0550 -0.1196 0.089 1.000 . Uiso c
H(19) 0.7764 -0.0341 -0.2647 0.092 1.000 . Uiso c
H(20) 0.8664 0.0105 -0.0709 0.079 1.000 . Uiso c
H(21) 0.5410 -0.1008 -0.3275 0.160 1.000 . Uiso c
H(22) 0.5520 -0.0514 -0.3918 0.160 1.000 . Uiso c
H(23) 0.6382 -0.0999 -0.3796 0.160 1.000 . Uiso c
H(24) 0.4773 0.2313 0.6757 0.111 1.000 . Uiso c
H(25) 0.4537 0.1686 0.7981 0.135 1.000 . Uiso c
H(26) 0.5399 0.0808 0.7861 0.107 1.000 . Uiso c
H(27) 0.6560 0.0589 0.6628 0.116 1.000 . Uiso c
H(28) 0.6842 0.1227 0.5442 0.103 1.000 . Uiso c
H(29) 0.3959 0.2987 0.5653 0.053 1.000 . Uiso c
H(30) 0.2426 0.5053 0.4581 0.060 1.000 . Uiso c
H(31) 0.2958 0.5697 0.3405 0.062 1.000 . Uiso c
H(32) 0.5739 0.5546 0.0675 0.062 1.000 . Uiso c
H(33) 0.7355 0.4950 0.0580 0.065 1.000 . Uiso c
H(34) 0.9302 0.3197 0.2628 0.070 1.000 . Uiso c
H(35) 0.8753 0.2512 0.3667 0.070 1.000 . Uiso c
H(36) 0.1613 0.4119 0.3576 0.070 1.000 . Uiso c
H(37) 0.0155 0.4057 0.4312 0.081 1.000 . Uiso c
H(38) 0.2058 0.3749 0.7660 0.073 1.000 . Uiso c
H(39) 0.3523 0.3838 0.6969 0.065 1.000 . Uiso c
H(40) 0.0183 0.3838 0.7392 0.110 1.000 . Uiso c
H(41) -0.0538 0.4105 0.6252 0.110 1.000 . Uiso c
H(42) -0.0286 0.3472 0.6117 0.110 1.000 . Uiso c
H(43) 0.2691 0.7024 0.2227 0.087 1.000 . Uiso c
H(44) 0.2069 0.7844 0.1417 0.106 1.000 . Uiso c
H(45) 0.2637 0.8060 -0.0217 0.113 1.000 . Uiso c
H(46) 0.3786 0.7449 -0.1091 0.115 1.000 . Uiso c
H(47) 0.4414 0.6619 -0.0302 0.094 1.000 . Uiso c
H(48) 0.9147 0.4899 0.2680 0.071 1.000 . Uiso c
H(49) 1.0627 0.4979 0.1979 0.082 1.000 . Uiso c
H(50) 1.0176 0.3524 -0.0261 0.097 1.000 . Uiso c
H(51) 0.8669 0.3444 0.0375 0.086 1.000 . Uiso c
H(52) 1.2161 0.4311 0.1200 0.126 1.000 . Uiso c
H(53) 1.1691 0.3981 -0.0124 0.126 1.000 . Uiso c
H(54) 1.1527 0.4619 0.0082 0.126 1.000 . Uiso c
H(55) 0.1150 0.1387 0.3547 0.191 1.000 . Uiso c
H(56) 0.0008 0.1074 0.1577 0.191 1.000 . Uiso c
H(57) -0.0479 0.1635 -0.0032 0.191 1.000 . Uiso c
H(58) 0.0177 0.2509 0.0331 0.191 1.000 . Uiso c
H(59) 0.1319 0.2822 0.2301 0.191 1.000 . Uiso c
H(60) 0.1647 0.2206 0.4887 0.280 1.000 . Uiso c
H(61) 0.2636 0.2107 0.4361 0.280 1.000 . Uiso c
H(62) 0.2014 0.2680 0.4386 0.280 1.000 . Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 182 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 124 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 16 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cu 0 4 0.263 1.266
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
