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_4508999
_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           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.170(2)
_cell_angle_beta                 87.758(2)
_cell_angle_gamma                74.583(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9839(2)
_cell_length_b                   8.8536(3)
_cell_length_c                   16.1096(5)
_cell_measurement_reflns_used    6820
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      5.2
_cell_volume                     1093.69(6)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.055
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13385
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3911
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.6575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2912
_reflns_number_total             3911
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg800643esup2.cif
_cod_data_source_block           D12DBA_formII
_cod_original_formula_sum        'C28 H16 O8 '
_cod_database_code               4508999