#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/44/4114498.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_4114498
loop_
_publ_author_name
'Tamaki Nakano'
'Tohru Yade'
_publ_contact_author
;
        Tamaki Nakano
        Graduate School of Materials Science, Nara Institute 
        of Science and Technology (NAIST), Takayama-cho 
        8916-5, Ikoma, Nara 630-0101, Japan
;
_publ_contact_author_email       nakano@ms.aist-nara.ac.jp.
_publ_contact_author_fax         '81 743 72 6081'
_publ_contact_author_phone       '81 743 72 6081'
_publ_section_title
;
 Synthesis, Structure, and Photophysical and Electrochemical Properties of
 a π-Stacked Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15474
_journal_page_last               15484
_journal_paper_doi               10.1021/ja037836x
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C67 H56 '
_chemical_formula_sum            'C67 H56'
_chemical_formula_weight         861.18
_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'
_cell_angle_alpha                107.723(1)
_cell_angle_beta                 94.605(2)
_cell_angle_gamma                96.765(1)
_cell_formula_units_Z            2
_cell_length_a                   12.8765(4)
_cell_length_b                   15.4623(2)
_cell_length_c                   12.7814(2)
_cell_measurement_reflns_used    6900
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     2388.91(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution
;
SAPI91 (Fan, 1991)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_orient_matrix_UB_11      -0.06840
_diffrn_orient_matrix_UB_12      -0.03297
_diffrn_orient_matrix_UB_13      -0.04492
_diffrn_orient_matrix_UB_21      0.03913
_diffrn_orient_matrix_UB_22      -0.03757
_diffrn_orient_matrix_UB_23      -0.05750
_diffrn_orient_matrix_UB_31      -0.00055
_diffrn_orient_matrix_UB_32      -0.04708
_diffrn_orient_matrix_UB_33      0.03906
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02403
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13845
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       prism
_exptl_crystal_F_000             916.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.000000884
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.003
_refine_ls_goodness_of_fit_ref   2.003
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          0.0117
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00006|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1181
_reflns_number_gt                10525
_reflns_number_total             10622
_reflns_threshold_expression     I>-10.00σ(I)
_cod_data_source_file            ja037836xsi20030808_093158.cif
_cod_data_source_block           4(n=4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C67 H56 '
_cod_database_code               4114498
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_adp_type
_atom_site_calc_flag
C(1) 0.6095(3) -0.1543(3) -0.3340(3) 0.136(2) 1.000 Uani d
C(2) 0.6801(3) -0.0941(2) -0.2429(2) 0.119(1) 1.000 Uani d
C(3) 0.6298(2) -0.0456(2) -0.1373(2) 0.0762(9) 1.000 Uani d
C(4) 0.7141(2) 0.0079(2) -0.0435(2) 0.0703(9) 1.000 Uani d
C(5) 0.6724(2) 0.0612(2) 0.0631(2) 0.0584(8) 1.000 Uani d
C(6) 0.7612(2) 0.1108(2) 0.1602(2) 0.0516(8) 1.000 Uani d
C(7) 0.8454(2) 0.1669(2) 0.1202(2) 0.0563(8) 1.000 Uani d
C(8) 0.8350(2) 0.2390(2) 0.0797(2) 0.0670(9) 1.000 Uani d
C(9) 0.9218(3) 0.2788(2) 0.0416(2) 0.080(1) 1.000 Uani d
C(10) 1.0173(3) 0.2444(3) 0.0444(2) 0.086(1) 1.000 Uani d
C(11) 1.0279(2) 0.1713(2) 0.0817(2) 0.077(1) 1.000 Uani d
C(12) 0.9401(2) 0.1327(2) 0.1210(2) 0.0641(9) 1.000 Uani d
C(13) 0.9271(2) 0.0551(2) 0.1634(2) 0.0639(9) 1.000 Uani d
C(14) 0.9976(2) -0.0026(2) 0.1793(2) 0.084(1) 1.000 Uani d
C(15) 0.9643(3) -0.0738(3) 0.2183(3) 0.096(1) 1.000 Uani d
C(16) 0.8611(4) -0.0899(2) 0.2410(2) 0.099(1) 1.000 Uani d
C(17) 0.7874(2) -0.0309(2) 0.2248(2) 0.079(1) 1.000 Uani d
C(18) 0.8231(2) 0.0417(2) 0.1880(2) 0.0617(9) 1.000 Uani d
C(19) 0.7086(2) 0.1726(2) 0.2565(2) 0.0557(7) 1.000 Uani d
C(20) 0.7676(2) 0.2131(2) 0.3773(2) 0.0504(7) 1.000 Uani d
C(21) 0.8848(2) 0.2454(2) 0.3826(2) 0.0530(8) 1.000 Uani d
C(22) 0.9333(2) 0.3136(2) 0.3451(2) 0.0658(9) 1.000 Uani d
C(23) 1.0435(3) 0.3312(2) 0.3574(2) 0.085(1) 1.000 Uani d
C(24) 1.1024(2) 0.2831(3) 0.4080(3) 0.090(1) 1.000 Uani d
C(25) 1.0551(2) 0.2163(2) 0.4493(2) 0.078(1) 1.000 Uani d
C(26) 0.9450(2) 0.1990(2) 0.4357(2) 0.0594(9) 1.000 Uani d
C(27) 0.8729(2) 0.1334(2) 0.4687(2) 0.0581(9) 1.000 Uani d
C(28) 0.8952(3) 0.0722(2) 0.5241(2) 0.075(1) 1.000 Uani d
C(29) 0.8121(4) 0.0154(2) 0.5432(2) 0.086(1) 1.000 Uani d
C(30) 0.7085(3) 0.0208(2) 0.5071(2) 0.080(1) 1.000 Uani d
C(31) 0.6856(2) 0.0829(2) 0.4518(2) 0.0638(9) 1.000 Uani d
C(32) 0.7696(2) 0.1403(2) 0.4344(2) 0.0520(8) 1.000 Uani d
C(33) 0.7075(2) 0.2937(2) 0.4351(2) 0.0552(7) 1.000 Uani d
C(34) 0.7194(2) 0.3384(2) 0.5645(2) 0.0507(8) 1.000 Uani d
C(35) 0.6633(3) 0.2758(2) 0.6208(2) 0.0612(9) 1.000 Uani d
C(36) 0.5579(3) 0.2386(2) 0.6041(2) 0.079(1) 1.000 Uani d
C(37) 0.5221(4) 0.1827(2) 0.6666(4) 0.115(2) 1.000 Uani d
C(38) 0.5964(6) 0.1653(3) 0.7419(4) 0.126(2) 1.000 Uani d
C(39) 0.7018(4) 0.2014(2) 0.7586(3) 0.103(1) 1.000 Uani d
C(40) 0.7355(3) 0.2577(2) 0.6964(2) 0.073(1) 1.000 Uani d
C(41) 0.8386(3) 0.3054(2) 0.6950(2) 0.071(1) 1.000 Uani d
C(42) 0.9371(4) 0.3099(3) 0.7575(2) 0.101(1) 1.000 Uani d
C(43) 1.0241(3) 0.3645(4) 0.7413(4) 0.123(2) 1.000 Uani d
C(44) 1.0141(3) 0.4153(3) 0.6691(4) 0.108(1) 1.000 Uani d
C(45) 0.9190(3) 0.4089(2) 0.6074(2) 0.072(1) 1.000 Uani d
C(46) 0.8318(2) 0.3538(2) 0.6207(2) 0.0571(9) 1.000 Uani d
C(47) 0.6756(2) 0.4315(1) 0.5809(2) 0.0558(8) 1.000 Uani d
C(48) 0.6393(2) 0.4839(2) 0.6937(2) 0.0533(8) 1.000 Uani d
C(49) 0.5302(2) 0.4434(2) 0.7082(2) 0.0565(8) 1.000 Uani d
C(50) 0.4374(3) 0.4262(2) 0.6387(2) 0.081(1) 1.000 Uani d
C(51) 0.3442(2) 0.3905(2) 0.6697(3) 0.103(1) 1.000 Uani d
C(52) 0.3458(3) 0.3734(2) 0.7710(4) 0.104(1) 1.000 Uani d
C(53) 0.4377(3) 0.3910(2) 0.8407(2) 0.081(1) 1.000 Uani d
C(54) 0.5297(2) 0.4264(2) 0.8091(2) 0.0595(9) 1.000 Uani d
C(55) 0.6373(2) 0.4509(2) 0.8655(2) 0.0534(8) 1.000 Uani d
C(56) 0.6770(3) 0.4479(2) 0.9691(2) 0.072(1) 1.000 Uani d
C(57) 0.7821(3) 0.4782(2) 1.0045(2) 0.083(1) 1.000 Uani d
C(58) 0.8484(2) 0.5123(2) 0.9415(2) 0.076(1) 1.000 Uani d
C(59) 0.8080(2) 0.5153(2) 0.8381(2) 0.0627(9) 1.000 Uani d
C(60) 0.7028(2) 0.4831(1) 0.7999(2) 0.0501(8) 1.000 Uani d
C(61) 0.6386(2) 0.5849(2) 0.6944(2) 0.0680(9) 1.000 Uani d
C(62) 0.6112(2) 0.6507(2) 0.8004(2) 0.0574(9) 1.000 Uani d
C(63) 0.5070(2) 0.6575(2) 0.8176(2) 0.078(1) 1.000 Uani d
C(64) 0.4861(3) 0.7186(2) 0.9197(3) 0.098(1) 1.000 Uani d
C(65) 0.5668(4) 0.7694(2) 0.9977(3) 0.101(1) 1.000 Uani d
C(66) 0.6685(3) 0.7627(2) 0.9795(3) 0.099(1) 1.000 Uani d
C(67) 0.6898(2) 0.7030(2) 0.8817(2) 0.077(1) 1.000 Uani d
H(1) 0.6413 -0.1752 -0.3980 0.157 1.000 Uiso c
H(2) 0.5710 -0.2024 -0.3167 0.157 1.000 Uiso c
H(3) 0.5560 -0.1162 -0.3510 0.157 1.000 Uiso c
H(4) 0.7277 -0.1343 -0.2220 0.142 1.000 Uiso c
H(5) 0.7231 -0.0509 -0.2646 0.142 1.000 Uiso c
H(6) 0.5785 -0.1013 -0.1156 0.098 1.000 Uiso c
H(7) 0.5724 -0.0108 -0.1491 0.098 1.000 Uiso c
H(8) 0.7734 -0.0386 -0.0241 0.098 1.000 Uiso c
H(9) 0.7599 0.0586 -0.0755 0.098 1.000 Uiso c
H(10) 0.6190 0.0199 0.0940 0.098 1.000 Uiso c
H(11) 0.6253 0.1091 0.0412 0.098 1.000 Uiso c
H(12) 0.7576 0.2712 0.0775 0.098 1.000 Uiso c
H(13) 0.9275 0.3519 0.0260 0.098 1.000 Uiso c
H(14) 1.0862 0.2711 -0.0021 0.098 1.000 Uiso c
H(15) 1.1056 0.1460 0.0974 0.098 1.000 Uiso c
H(16) 1.0880 0.0185 0.1729 0.098 1.000 Uiso c
H(17) 1.0278 -0.1188 0.2362 0.098 1.000 Uiso c
H(18) 0.8499 -0.1445 0.2756 0.098 1.000 Uiso c
H(19) 0.7074 -0.0429 0.2442 0.098 1.000 Uiso c
H(20) 0.6787 0.2087 0.2094 0.098 1.000 Uiso c
H(21) 0.6397 0.1328 0.2673 0.098 1.000 Uiso c
H(22) 0.8866 0.3514 0.3033 0.098 1.000 Uiso c
H(23) 1.0770 0.3937 0.3297 0.098 1.000 Uiso c
H(24) 1.1868 0.3100 0.4239 0.098 1.000 Uiso c
H(25) 1.1148 0.1876 0.4850 0.098 1.000 Uiso c
H(26) 0.9797 0.0559 0.5481 0.098 1.000 Uiso c
H(27) 0.8496 -0.0240 0.5974 0.098 1.000 Uiso c
H(28) 0.6428 -0.0350 0.5092 0.098 1.000 Uiso c
H(29) 0.6060 0.0872 0.4268 0.098 1.000 Uiso c
H(30) 0.6289 0.2721 0.4051 0.098 1.000 Uiso c
H(31) 0.7332 0.3444 0.4034 0.098 1.000 Uiso c
H(32) 0.4997 0.2530 0.5447 0.098 1.000 Uiso c
H(33) 0.4676 0.1259 0.6724 0.098 1.000 Uiso c
H(34) 0.5732 0.1261 0.7998 0.098 1.000 Uiso c
H(35) 0.7752 0.1872 0.8240 0.098 1.000 Uiso c
H(36) 0.9511 0.2631 0.8146 0.098 1.000 Uiso c
H(37) 1.1033 0.3907 0.7971 0.098 1.000 Uiso c
H(38) 1.0932 0.4401 0.6517 0.098 1.000 Uiso c
H(39) 0.9109 0.4557 0.5460 0.098 1.000 Uiso c
H(40) 0.6138 0.4333 0.5216 0.098 1.000 Uiso c
H(41) 0.7425 0.4812 0.5747 0.098 1.000 Uiso c
H(42) 0.4462 0.4511 0.5791 0.098 1.000 Uiso c
H(43) 0.2719 0.3702 0.6165 0.098 1.000 Uiso c
H(44) 0.2665 0.3338 0.7818 0.098 1.000 Uiso c
H(45) 0.4078 0.3588 0.9019 0.098 1.000 Uiso c
H(46) 0.6252 0.4192 1.0116 0.098 1.000 Uiso c
H(47) 0.8206 0.4787 1.0780 0.098 1.000 Uiso c
H(48) 0.9248 0.5262 0.9781 0.098 1.000 Uiso c
H(49) 0.8646 0.5464 0.7944 0.098 1.000 Uiso c
H(50) 0.5916 0.5871 0.6254 0.098 1.000 Uiso c
H(51) 0.7137 0.6112 0.6849 0.098 1.000 Uiso c
H(52) 0.4434 0.6173 0.7500 0.098 1.000 Uiso c
H(53) 0.4140 0.7286 0.9464 0.098 1.000 Uiso c
H(54) 0.5466 0.8142 1.0807 0.098 1.000 Uiso c
H(55) 0.7497 0.8086 1.0365 0.098 1.000 Uiso c
H(56) 0.7764 0.7063 0.8562 0.098 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 0 134 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 112 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
