Chirality Generation in Supramolecular Clusters: Analogues of Octacoordinated Polyhedrons
Sasaki, Toshiyuki; Ida, Yoko; Yuge, Tetsuharu; Yamamoto, Atsushi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji; Crystal Growth & Design 15 (2015) 658–; doi:10.1021/cg5013445

data_4512554
_publ_section_title
;
 Chirality Generation in Supramolecular Clusters: Analogues of
 Octacoordinated Polyhedrons
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              658
_journal_paper_doi               10.1021/cg5013445
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C49 H56 N2 O4 '
_chemical_formula_sum            'C49 H56 N2 O4'
_chemical_formula_weight         736.99
_space_group_IT_number           15
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.788(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   13.5129(12)
_cell_length_b                   25.861(2)
_cell_length_c                   24.783(2)
_cell_measurement_reflns_used    14653
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      71.3
_cell_measurement_theta_min      3.4
_cell_volume                     8507.5(12)
_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_ambient_temperature      213.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.197
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30657
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3168.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7409
_refine_ls_R_factor_gt           0.1240
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1769P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3746
_reflns_number_gt                2674
_reflns_number_total             7409
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            2-TPAA-isoBut-tAmy.cif
_cod_data_source_block           '_TPAA_isobu_tertami3'
_cod_depositor_comments
'Adding full bibliography for 4512552--4512556.cif.'
_cod_original_cell_volume        8507.7(13)
_cod_original_formula_sum        'C49 H56 N2 O4 '
_cod_database_code               4512554