Conformational Polymorphism of Octadehydrodibenzo[12]annulene with Dimethyl Phthalate Moieties
Hisaki, Ichiro; Sakamoto, Yuu; Shigemitsu, Hajime; Tohnai, Norimitsu; Miyata, Mikiji; Crystal Growth & Design 9 (2009) 414–; doi:10.1021/cg800643e

data_4509000
_publ_section_title
;
 Conformational Polymorphism of Octadehydrodibenzo[12]annulene with
 Dimethyl Phthalate Moieties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              414
_journal_paper_doi               10.1021/cg800643e
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C28 H16 O8 '
_chemical_formula_sum            'C28 H16 O8'
_chemical_formula_weight         480.43
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.460(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.0212(6)
_cell_length_b                   9.1207(4)
_cell_length_c                   9.5017(4)
_cell_measurement_reflns_used    2610
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      3.4
_cell_volume                     1118.89(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.112
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11204
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2037
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2657
_reflns_number_gt                1003
_reflns_number_total             2037
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg800643esup3.cif
_cod_data_source_block           D12DBA_Phtha_formI
_cod_original_cell_volume        1118.89(8)
_cod_original_formula_sum        'C28 H16 O8 '
_cod_database_code               4509000