#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/58/1505870.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_1505870
loop_
_publ_author_name
'Cui, Weibin'
'Zhang, Xiaojie'
'Jiang, Xiaoxia'
'Tian, Hongkun'
'Yan, Donghang'
'Geng, Yanhou'
'Jing, Xiabin'
'Wang, Fosong'
_publ_section_title
;
 Synthesis and characterization of soluble oligo
 (9,10-bisalkynylanthrylene)s.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              785
_journal_page_last               788
_journal_paper_doi               10.1021/ol0530777
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C30 H34'
_chemical_formula_weight         394.57
_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                108.870(2)
_cell_angle_beta                 107.825(2)
_cell_angle_gamma                95.669(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7874(7)
_cell_length_b                   9.2435(9)
_cell_length_c                   9.3529(9)
_cell_measurement_reflns_used    1299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.39
_cell_volume                     591.68(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0091
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3354
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9811
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             214
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1027P)²+0.0566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                1766
_reflns_number_total             2276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0530777si20051220_090852.cif
_cod_data_source_block           p227
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505870
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
C1 C 0.43686(18) -0.15468(15) 0.48782(16) 0.0398(4) Uani 1 1 d .
C2 C 0.3756(2) -0.30768(16) 0.48174(18) 0.0501(4) Uani 1 1 d .
H2 H 0.3329 -0.3917 0.3829 0.060 Uiso 1 1 calc R
C3 C 0.3781(2) -0.33323(18) 0.61687(19) 0.0573(4) Uani 1 1 d .
H3 H 0.3373 -0.4341 0.6099 0.069 Uiso 1 1 calc R
C4 C 0.4426(2) -0.20723(18) 0.76867(19) 0.0554(4) Uani 1 1 d .
H4 H 0.4435 -0.2255 0.8610 0.066 Uiso 1 1 calc R
C5 C 0.5030(2) -0.06025(17) 0.77978(17) 0.0475(4) Uani 1 1 d .
H5 H 0.5459 0.0212 0.8805 0.057 Uiso 1 1 calc R
C6 C 0.50236(18) -0.02721(15) 0.64125(16) 0.0393(4) Uani 1 1 d .
C7 C 0.56448(18) 0.12619(15) 0.65209(15) 0.0394(4) Uani 1 1 d .
C8 C 0.6303(2) 0.25406(15) 0.80590(16) 0.0435(4) Uani 1 1 d .
C9 C 0.6866(2) 0.36227(15) 0.93205(16) 0.0467(4) Uani 1 1 d .
C10 C 0.7584(2) 0.50217(16) 1.08231(17) 0.0500(4) Uani 1 1 d .
H10A H 0.8624 0.4851 1.1594 0.060 Uiso 1 1 calc R
H10B H 0.6630 0.5176 1.1289 0.060 Uiso 1 1 calc R
C11 C 0.8202(2) 0.64933(15) 1.05508(16) 0.0468(4) Uani 1 1 d .
H11A H 0.9172 0.6344 1.0104 0.056 Uiso 1 1 calc R
H11B H 0.7168 0.6649 0.9762 0.056 Uiso 1 1 calc R
C12 C 0.8910(2) 0.79489(16) 1.20848(16) 0.0479(4) Uani 1 1 d .
H12A H 0.7945 0.8086 1.2539 0.057 Uiso 1 1 calc R
H12B H 0.9952 0.7796 1.2867 0.057 Uiso 1 1 calc R
C13 C 0.9505(2) 0.94287(16) 1.18285(18) 0.0504(4) Uani 1 1 d .
H13A H 1.0488 0.9298 1.1395 0.060 Uiso 1 1 calc R
H13B H 0.8470 0.9567 1.1027 0.060 Uiso 1 1 calc R
C14 C 1.0175(2) 1.08944(17) 1.3348(2) 0.0573(4) Uani 1 1 d .
H14A H 0.9209 1.1009 1.3802 0.069 Uiso 1 1 calc R
H14B H 1.1239 1.0773 1.4137 0.069 Uiso 1 1 calc R
C15 C 1.0705(3) 1.2369(2) 1.3065(3) 0.0845(7) Uani 1 1 d .
H15A H 1.1724 1.2298 1.2691 0.127 Uiso 1 1 calc R
H15B H 1.1058 1.3259 1.4059 0.127 Uiso 1 1 calc R
H15C H 0.9669 1.2485 1.2265 0.127 Uiso 1 1 calc R
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
C7 C1 C2 122.02(12) 2_656 .
C7 C1 C6 119.63(12) 2_656 .
C2 C1 C6 118.36(13) . .
C3 C2 C1 121.35(13) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 120.36(14) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 120.14(14) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 121.65(13) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 121.87(12) . .
C7 C6 C1 119.98(12) . .
C5 C6 C1 118.14(12) . .
C6 C7 C1 120.39(12) . 2_656
C6 C7 C8 120.02(12) . .
C1 C7 C8 119.59(12) 2_656 .
C9 C8 C7 178.50(15) . .
C8 C9 C10 176.37(14) . .
C9 C10 C11 112.57(12) . .
C9 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
C9 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 113.08(12) . .
C12 C11 H11A 109.0 . .
C10 C11 H11A 109.0 . .
C12 C11 H11B 109.0 . .
C10 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C13 C12 C11 113.69(12) . .
C13 C12 H12A 108.8 . .
C11 C12 H12A 108.8 . .
C13 C12 H12B 108.8 . .
C11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
C14 C13 C12 114.06(13) . .
C14 C13 H13A 108.7 . .
C12 C13 H13A 108.7 . .
C14 C13 H13B 108.7 . .
C12 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C15 C14 C13 113.51(15) . .
C15 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C7 1.413(2) 2_656
C1 C2 1.4245(19) .
C1 C6 1.4308(17) .
C2 C3 1.354(2) .
C2 H2 0.9300 .
C3 C4 1.415(2) .
C3 H3 0.9300 .
C4 C5 1.353(2) .
C4 H4 0.9300 .
C5 C6 1.423(2) .
C5 H5 0.9300 .
C6 C7 1.4128(18) .
C7 C1 1.413(2) 2_656
C7 C8 1.4347(17) .
C8 C9 1.1908(18) .
C9 C10 1.4699(17) .
C10 C11 1.5219(19) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.5143(17) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.5161(19) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.5127(19) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.512(2) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
