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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
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#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
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data_acupc
_journal_data_validation_number     ?
_journal_date_recd_electronic     2002-12-17
_journal_date_accepted     2003-04-24
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2003
_journal_volume     59
_journal_issue      3
_journal_page_first     393
_journal_page_last     403
_journal_paper_category     FA
_publ_contact_author_name     'Dr Hoshino Akitaka'
_publ_contact_author_address
;
      Department of Physics, Graduate School of Science
      Kyoto University
      Sakyo-ku, Kyoto 606-8502
      Japan
;
_publ_contact_author_email     hoshino@scphys.kyoto-u.ac.jp
_publ_contact_author_fax     '81 75 753 3754'
_publ_contact_author_phone     '81 75 753 3789'
_publ_section_title
;
Redetermination of the Crystal Structure of α-Copper Phthalocyanine Grown on
KCl
;
loop_
    _publ_author_name
    _publ_author_address
    'Hoshino, Akitaka'
;     Department of Physics, Graduate School of Science
      Kyoto University
      Sakyo-ku, Kyoto 606-8502
      Japan
;
    'Takenaka, Yoshiko'
;     Department of Physics, Graduate School of Science
      Kyoto University
      Sakyo-ku, Kyoto 606-8502
      Japan
;
    'Miyaji, Hideki'
;     Department of Physics, Graduate School of Science
      Kyoto University
      Sakyo-ku, Kyoto 606-8502
      Japan
;
_publ_section_synopsis
; ?
;
data_I
_chemical_name_systematic
;
Phthalocyaninato-copper(ii)
;
_chemical_name_common     'copper phthalocyanine'
_chemical_formula_moiety     'C32 H16 Cu1 N8'
_chemical_formula_sum     'C32 H16 Cu1 N8'
_chemical_formula_structural     'C32 H16 Cu1 N8'
_chemical_formula_analytical     ?
_chemical_formula_weight     576.07
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,-y,-z
_cell_length_a     12.886(2)
_cell_length_b     3.769(3)
_cell_length_c     12.061(3)
_cell_angle_alpha     96.22(7)
_cell_angle_beta     90.62(4)
_cell_angle_gamma     90.32(8)
_cell_volume     582.3(5)
_cell_formula_units_Z     1
_cell_measurement_temperature     295
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     1.643
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     293
_exptl_absorpt_coefficient_mu     1.67
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     295
loop_
    _diffrn_radiation_type
    _diffrn_radiation_wavelength
    'Cu K\a~1~' 1.54056
    'Cu K\a~2~' 1.54439
_diffrn_radiation_monochromator     'equatorial mounted graphite'
_diffrn_measurement_device_type     'Rigaku RU-3V'
_refine_special_details
; ?
;
_refine_ls_structure_factor_coef     Inet
_refine_ls_matrix_type     ?
_refine_ls_goodness_of_fit_all     2.05
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_parameters     83
_refine_ls_number_restraints     68
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     undef
_refine_ls_weighting_scheme     '1/y~i~'
_refine_ls_weighting_details     ?
_refine_ls_shift/su_max     ?
_refine_ls_shift/su_mean     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Cu Cu -1.9646 .5888 'International Tables for Crystallography (Vol. C)'
    C C .0181 .0091 'International Tables for Crystallography (Vol. C)'
    N N .0311 .0180 'International Tables for Crystallography (Vol. C)'
    H H .0000 .0000 'International Tables for Crystallography (Vol. C)'
_computing_data_collection     'R-AXIS (Rigaku, 1996)'
_computing_cell_refinement     ?
_computing_data_reduction     ?
_computing_structure_solution     ?
_computing_structure_refinement     'RIETAN2000 (Izumi, 2002b)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_occupancy
    _atom_site_type_symbol
    Cu1 0 0 0 0.0317 Uiso 1 Cu
    C1 0.2276(19) -0.08(2) 0.036(3) 0.0317 Uiso 1 C
    C2 0.312(3) 0.04(2) 0.115(5) 0.0317 Uiso 1 C
    C3 0.419(4) -0.02(2) 0.117(3) 0.0317 Uiso 1 C
    C4 0.473(3) 0.08(3) 0.217(7) 0.0317 Uiso 1 C
    C5 0.428(7) 0.32(3) 0.299(6) 0.0317 Uiso 1 C
    C6 0.322(3) 0.38(3) 0.297(8) 0.0317 Uiso 1 C
    C7 0.265(5) 0.25(3) 0.204(7) 0.0317 Uiso 1 C
    C8 0.155(5) 0.22(3) 0.182(5) 0.0317 Uiso 1 C
    C9 -0.016(4) 0.38(2) 0.232(3) 0.0317 Uiso 1 C
    C10 -0.089(3) 0.57(4) 0.308(7) 0.0317 Uiso 1 C
    C11 -0.0762(19) 0.77(3) 0.410(7) 0.0317 Uiso 1 C
    C12 -0.163(2) 0.89(3) 0.467(6) 0.0317 Uiso 1 C
    C13 -0.262(4) 0.83(3) 0.417(5) 0.0317 Uiso 1 C
    C14 -0.272(4) 0.70(3) 0.306(5) 0.0317 Uiso 1 C
    C15 -0.186(2) 0.55(3) 0.253(5) 0.0317 Uiso 1 C
    C16 -0.168(2) 0.34(3) 0.143(5) 0.0317 Uiso 1 C
    N1 0.245(2) -0.26(2) -0.067(4) 0.0317 Uiso 1 N
    N2 0.134(2) 0.05(2) 0.077(5) 0.0317 Uiso 1 N
    N3 0.086(4) 0.37(3) 0.256(5) 0.0317 Uiso 1 N
    N4 -0.064(2) 0.25(2) 0.132(3) 0.0317 Uiso 1 N
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 N2 1_555 1_555 1.95(3) no
    Cu1 N4 1_555 1_555 1.96(5) no
    C1 N1 1_555 1_555 1.36(7) no
    C1 N2 1_555 1_555 1.38(5) no
    C1 C2 1_555 1_555 1.48(6) no
    C2 C3 1_555 1_555 1.40(7) no
    C2 C7 1_555 1_555 1.42(11) no
    C3 C4 1_555 1_555 1.39(8) no
    C4 C5 1_555 1_555 1.41(12) no
    C5 C6 1_555 1_555 1.38(10) no
    C6 C7 1_555 1_555 1.38(11) no
    C7 C8 1_555 1_555 1.44(9) no
    C8 N2 1_555 1_555 1.38(9) no
    C8 N3 1_555 1_555 1.34(9) no
    C9 C10 1_555 1_555 1.47(10) no
    C9 N3 1_555 1_555 1.34(7) no
    C9 N4 1_555 1_555 1.38(6) no
    C10 C11 1_555 1_555 1.38(13) no
    C10 C15 1_555 1_555 1.41(6) no
    C11 C12 1_555 1_555 1.36(7) no
    C12 C13 1_555 1_555 1.41(7) no
    C13 C14 1_555 1_555 1.39(8) no
    C14 C15 1_555 1_555 1.38(9) no
    C15 C16 1_555 1_555 1.48(10) no
    C16 N1 1_555 2_555 1.36(6) no
    C16 N4 1_555 1_555 1.38(5) no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N2 Cu1 N4 1_555 1_555 2_555 90.9(19) no
    Cu1 N4 C16 1_555 2_555 2_555 126(4) no
    N4 C16 N1 2_555 2_555 1_555 127(6) no
    C16 N1 C1 2_555 1_555 1_555 123(4) no
    N1 C1 N2 1_555 1_555 1_555 127(3) no
    C1 N2 Cu1 1_555 1_555 1_555 126(4) no
    N2 Cu1 N4 1_555 1_555 1_555 89.1(19) no
    Cu1 N4 C9 1_555 1_555 1_555 127(3) no
    N4 C9 N3 1_555 1_555 1_555 127(5) no
    C9 N3 C8 1_555 1_555 1_555 122(6) no
    N3 C8 N2 1_555 1_555 1_555 128(5) no
    C8 N2 Cu1 1_555 1_555 1_555 127(4) no
    C1 N2 C8 1_555 1_555 1_555 107(4) no
    N2 C8 C7 1_555 1_555 1_555 111(6) no
    C8 C7 C2 1_555 1_555 1_555 106(7) no
    C7 C2 C1 1_555 1_555 1_555 106(4) no
    C2 C1 N2 1_555 1_555 1_555 110(4) no
    C3 C2 C7 1_555 1_555 1_555 120(5) no
    C2 C7 C6 1_555 1_555 1_555 120(6) no
    C7 C6 C5 1_555 1_555 1_555 119(7) no
    C6 C5 C4 1_555 1_555 1_555 120(7) no
    C5 C4 C3 1_555 1_555 1_555 120(6) no
    C4 C3 C2 1_555 1_555 1_555 118(5) no
    C9 N4 C16 1_555 1_555 1_555 107(5) no
    N4 C16 C15 1_555 1_555 1_555 110(4) no
    C16 C15 C10 1_555 1_555 1_555 106(5) no
    C15 C10 C9 1_555 1_555 1_555 106(7) no
    C10 C9 N4 1_555 1_555 1_555 111(4) no
    C10 C15 C14 1_555 1_555 1_555 120(6) no
    C15 C14 C13 1_555 1_555 1_555 118(5) no
    C14 C13 C12 1_555 1_555 1_555 120(5) no
    C13 C12 C11 1_555 1_555 1_555 121(7) no
    C12 C11 C10 1_555 1_555 1_555 118(4) no
    C11 C10 C15 1_555 1_555 1_555 121(7) no
    C14 C15 C16 1_555 1_555 1_555 134(4) no
    C15 C16 N1 1_555 1_555 2_555 123(4) no
    N1 C1 C2 1_555 1_555 1_555 123(3) no
    C1 C2 C3 1_555 1_555 1_555 134(5) no
    C11 C10 C9 1_555 1_555 1_555 133(4) no
    C10 C9 N3 1_555 1_555 1_555 121(5) no
    N3 C8 C7 1_555 1_555 1_555 121(7) no
    C8 C7 C6 1_555 1_555 1_555 133(7) no
