A soluble bispentacenequinone precursor for creation of directly 6,6′-linked bispentacenes and a tetracyanobipentacenequinodimethane
Tanaka, Kazuki; Aratani, Naoki; Kuzuhara, Daiki; Sakamoto, Sadaaki; Okujima, Tetsuo; Ono, Noboru; Uno, Hidemitsu; Yamada, Hiroko; RSC Advances 3 (2013) 15310–; doi:10.1039/c3ra41914b

data_7239092
_publ_section_title
;
 A soluble bispentacenequinone precursor for creation of directly
 6,6&#x2032;-linked bispentacenes and a
 tetracyanobipentacenequinodimethane
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              15310
_journal_paper_doi               10.1039/c3ra41914b
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety
'3(C52 H40 Br2), 0.37(C2 Cl6), C Cl3, 1.13(C2 O2) '
_chemical_formula_sum            'C53.33 H40 Br2 Cl1.74 O0.75'
_chemical_formula_weight         914.38
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 102.9120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   41.930(4)
_cell_length_b                   15.3835(14)
_cell_length_c                   18.8623(18)
_cell_measurement_reflns_used    5905
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.44
_cell_volume                     11859.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5587
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11559
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0994
_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/[\s^2^(Fo^2^)+(0.1693P)^2^+133.7087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.3153
_reflns_number_gt                7013
_reflns_number_total             11559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41914b.txt
_cod_data_source_block           20911kab
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        11859.0(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7239092