Synthesis, Helical Organization, and Fibrous Formation ofC3Symmetric Methoxy-Substituted Discotic Hexa-peri-hexabenzocoronene
Feng, Xinliang; Pisula, Wojciech; Takase, Masayoshi; Dou, Xi; Enkelmann, Volker; Wagner, Manfred; Ding, Ning; Müllen, Klaus; Chemistry of Materials 20 (2008) 2872–; doi:10.1021/cm800515s

data_4001210
_publ_section_title
;
 Synthesis, Helical Organization, and Fibrous Formation ofC3Symmetric
 Methoxy-Substituted Discotic Hexa-peri-hexabenzocoronene
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2872
_journal_paper_doi               10.1021/cm800515s
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C57.50 H55.50 O3.50'
_chemical_formula_sum            'C57.5 H55.5 O3.5'
_chemical_formula_weight         802.57
_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
_audit_creation_date             07-10-29
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                68.1644(13)
_cell_angle_beta                 85.9627(12)
_cell_angle_gamma                84.4285(12)
_cell_formula_units_Z            2
_cell_length_a                   10.7070(5)
_cell_length_b                   13.5317(5)
_cell_length_c                   16.9215(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2263.45(16)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49773
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         4.006
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       prism
_exptl_crystal_F_000             857
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1562
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.013586
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 6.19 -10.1 2.62 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0314
_refine_ls_wR_factor_gt          0.0161
_refine_ls_wR_factor_ref         0.0161
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5323
_reflns_number_total             12938
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          2.887(2)
_oxford_structure_analysis_title 'Feng Reaktionsprodukt 120K 04-07'
_cod_data_source_file            cm800515s-file001.cif
_cod_data_source_block           feng_react.prod
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C57.50 H55.50 O3.50'
_cod_database_code               4001210