#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515519.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_1515519
loop_
_publ_author_name
'Xia, Hai'
'Liu, Danqing'
'Song, Kesheng'
'Miao, Qian'
_publ_section_title
;
 Vapochromic and semiconducting solids of a bifunctional hydrocarbon
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              2402
_journal_paper_doi               10.1039/c1sc00494h
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         3(C32H20),(C8H10)
_chemical_formula_sum            'C104 H70'
_chemical_formula_weight         1319.67
_chemical_name_common
;anti-5,5'-(1,2-ethenediylidene)bis-5H-
dibenzo(a,d)cycloheptene and m-xylene
;
_chemical_name_systematic
;
anti-5,5'-(1,2-ethenediylidene)bis-5H-dibenzo[a,d]cycloheptene and m-xylene
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.054(4)
_cell_length_b                   22.054(4)
_cell_length_c                   13.223(3)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     5569.7(19)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8977
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1134P)²+1.1955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                1269
_reflns_number_total             2239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00494h.txt
_cod_data_source_block           anti-cumulene_from_m-xylene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5570(2)
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        C104H70
_cod_database_code               1515519
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.50391(15) 0.49159(15) 0.04403(18) 0.0515(8) Uani 1 1 d .
C2 C 0.51016(13) 0.47518(14) 0.13967(18) 0.0456(7) Uani 1 1 d .
C3 C 0.51965(15) 0.52609(16) 0.22064(19) 0.0513(8) Uani 1 1 d .
C4 C 0.56212(19) 0.59731(18) 0.1996(3) 0.0690(10) Uani 1 1 d .
H4A H 0.5833 0.6113 0.1365 0.083 Uiso 1 1 calc R
C5 C 0.5731(2) 0.6475(2) 0.2719(3) 0.0924(13) Uani 1 1 d .
H5A H 0.6013 0.6948 0.2566 0.111 Uiso 1 1 calc R
C6 C 0.5430(3) 0.6281(3) 0.3645(3) 0.1038(15) Uani 1 1 d .
H6A H 0.5518 0.6618 0.4135 0.125 Uiso 1 1 calc R
C7 C 0.4995(2) 0.5585(3) 0.3856(3) 0.0874(12) Uani 1 1 d .
H7A H 0.4774 0.5458 0.4482 0.105 Uiso 1 1 calc R
C8 C 0.48737(18) 0.50610(18) 0.3153(2) 0.0620(9) Uani 1 1 d .
C9 C 0.4406(2) 0.4334(2) 0.3459(2) 0.0781(11) Uani 1 1 d .
H9A H 0.4062 0.4265 0.3926 0.094 Uiso 1 1 calc R
C10 C 0.4406(2) 0.3753(2) 0.3155(2) 0.0759(11) Uani 1 1 d .
H10A H 0.4065 0.3338 0.3448 0.091 Uiso 1 1 calc R
C11 C 0.48613(16) 0.36820(16) 0.2437(2) 0.0576(9) Uani 1 1 d .
C12 C 0.4978(2) 0.31151(18) 0.2564(3) 0.0758(11) Uani 1 1 d .
H12A H 0.4773 0.2815 0.3110 0.091 Uiso 1 1 calc R
C13 C 0.5386(2) 0.2992(2) 0.1909(3) 0.0874(12) Uani 1 1 d .
H13A H 0.5466 0.2623 0.2027 0.105 Uiso 1 1 calc R
C14 C 0.5674(2) 0.3411(2) 0.1084(3) 0.0806(11) Uani 1 1 d .
H14A H 0.5938 0.3320 0.0625 0.097 Uiso 1 1 calc R
C15 C 0.55683(18) 0.39723(17) 0.0936(2) 0.0650(9) Uani 1 1 d .
H15A H 0.5766 0.4254 0.0371 0.078 Uiso 1 1 calc R
C16 C 0.51769(15) 0.41323(15) 0.16038(18) 0.0490(8) Uani 1 1 d .
C17 C 0.5991(5) 0.3104(7) -0.1677(11) 0.279(7) Uani 1 1 d DU
C18 C 0.5238(5) 0.2844(13) -0.1531(18) 0.201(9) Uani 0.33 1 d PDU
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'
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
C1 C1 C2 176.9(4) 10_665 .
C1 C2 C16 119.8(3) . .
C1 C2 C3 118.0(3) . .
C16 C2 C3 121.6(2) . .
C4 C3 C8 118.8(3) . .
C4 C3 C2 117.9(3) . .
C8 C3 C2 123.3(3) . .
C5 C4 C3 120.8(3) . .
C6 C5 C4 120.4(4) . .
C5 C6 C7 119.7(4) . .
C6 C7 C8 121.7(4) . .
C3 C8 C7 118.5(3) . .
C3 C8 C9 124.2(3) . .
C7 C8 C9 117.3(3) . .
C10 C9 C8 128.8(3) . .
C9 C10 C11 129.1(3) . .
C12 C11 C16 118.3(3) . .
C12 C11 C10 117.6(3) . .
C16 C11 C10 124.2(3) . .
C13 C12 C11 122.0(3) . .
C14 C13 C12 120.0(4) . .
C13 C14 C15 119.3(4) . .
C14 C15 C16 122.6(3) . .
C15 C16 C11 117.7(3) . .
C15 C16 C2 119.0(2) . .
C11 C16 C2 123.3(3) . .
C17 C17 C17 119.96(10) 17_554 18_544
C17 C17 C18 120.0(7) 17_554 .
C17 C17 C18 119.1(7) 18_544 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.260(5) 10_665
C1 C2 1.341(3) .
C2 C16 1.482(4) .
C2 C3 1.489(4) .
C3 C4 1.397(4) .
C3 C8 1.398(4) .
C4 C5 1.389(5) .
C5 C6 1.357(6) .
C6 C7 1.372(6) .
C7 C8 1.401(5) .
C8 C9 1.465(5) .
C9 C10 1.343(5) .
C10 C11 1.447(5) .
C11 C12 1.407(5) .
C11 C16 1.411(4) .
C12 C13 1.369(5) .
C13 C14 1.364(5) .
C14 C15 1.382(5) .
C15 C16 1.397(4) .
C17 C17 1.312(9) 17_554
C17 C17 1.312(9) 18_544
C17 C18 1.473(9) .
