Hexa-peri-hexabenzocoronenes by efficient oxidative cyclodehydrogenation: the role of the oligophenylene precursors.
Feng, Xinliang; Wu, Jishan; Enkelmann, Volk; Müllen, Klaus; Organic letters 8 (2006) 1145–1148; doi:10.1021/ol053043z

data_1505867
_publ_section_title
;
 Hexa-peri-hexabenzocoronenes by efficient oxidative cyclodehydrogenation:
 the role of the oligophenylene precursors.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1145
_journal_page_last               1148
_journal_paper_doi               10.1021/ol053043z
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C50 H40'
_chemical_formula_sum            'C50 H40'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 99.5309(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    0
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_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3418.7(2)
_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 0.985
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        25.074
_diffrn_reflns_theta_max         29.499
_diffrn_reflns_theta_min         4.023
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
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_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
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_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: 
 13.5 -7.46 11.3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_min              -16
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_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4057
_reflns_number_total             9376
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          2.028(4)
_oxford_structure_analysis_title 'feng3 120K 06-05'
_cod_data_source_file            ol053043zsi20051215_054856.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n 1 '
_cod_database_code               1505867