Anion-driven structures of radially arranged anion receptor oligomers
Hiromitsu Maeda; Tomohiro Shirai; Shinobu Uemura; Chem.Commun. 49 (2013) 5310–; doi:10.1039/c3cc42441c

data_7109361
_publ_section_title
;
 Anion-driven structures of radially arranged anion receptor oligomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              5310
_journal_paper_doi               10.1039/c3cc42441c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C81 H87 B3 F6 N6 O6'
_chemical_formula_weight         1387.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.324(2)
_cell_angle_beta                 87.101(2)
_cell_angle_gamma                84.7857(19)
_cell_formula_units_Z            2
_cell_length_a                   11.7587(6)
_cell_length_b                   19.9823(9)
_cell_length_c                   20.7892(11)
_cell_measurement_temperature    93(2)
_cell_volume                     4854.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.1941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43945
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.7710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Higashi, T. (1995).
Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         13932
_refine_ls_number_restraints     724
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.2327
_refine_ls_R_factor_gt           0.1014
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                2952
_reflns_number_total             13932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42441c.txt
_cod_data_source_block           0929ma
_cod_database_code               7109361