Polymorphism of Dehydrobenzo[14]annulene Possessing Two Methyl Ester Groups in Noncentrosymmetric Positions
Hisaki, Ichiro; Kometani, Eriko; Shigemitsu, Hajime; Saeki, Akinori; Seki, Shu; Tohnai, Norimitsu; Miyata, Mikiji; Crystal Growth & Design 11 (2011) 5488–5497; doi:10.1021/cg201075z

data_4501317
_publ_section_title
;
 Polymorphism of Dehydrobenzo[14]annulene Possessing Two Methyl Ester
 Groups in Noncentrosymmetric Positions
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5488
_journal_page_last               5497
_journal_paper_doi               10.1021/cg201075z
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C30 H16 O4'
_chemical_formula_sum            'C30 H16 O4'
_chemical_formula_weight         440.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.4710(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.5094(2)
_cell_length_b                   8.92224(16)
_cell_length_c                   21.9131(4)
_cell_measurement_reflns_used    27890
_cell_measurement_temperature    213
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      3.94
_cell_volume                     2197.15(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36862
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          1.200
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.3250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                2870
_reflns_number_total             3969
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg201075z_si_003.cif
_cod_data_source_block           '[14]DBA_Form_I'
_cod_original_cell_volume        2197.16(7)
_cod_database_code               4501317