Charge-based and charge-free molecular assemblies comprising p-extended derivatives of anion-responsive acyclic oligopyrroles
Yuya Bando; Shohei Sakamoto; Ippei Yamada; Yohei Haketa; Hiromitsu Maeda; Chem.Commun. 48 (2012) 2301–; doi:10.1039/c2cc17282h

data_7107388
_publ_section_title
;
 Charge-based and charge-free molecular assemblies comprising p-extended
 derivatives of anion-responsive acyclic oligopyrroles
;
_journal_name_full               Chem.Commun.
_journal_page_first              2301
_journal_paper_doi               10.1039/c2cc17282h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C39 H33 B F2 N2 O6'
_chemical_formula_sum            'C39 H33 B F2 N2 O6'
_chemical_formula_weight         674.48
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.9674(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7974(4)
_cell_length_b                   20.7489(5)
_cell_length_c                   10.5484(2)
_cell_measurement_temperature    93(2)
_cell_volume                     3226.51(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17983
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.9212
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0658P)^2^+0.4389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2385
_reflns_number_total             2963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17282h.txt
_cod_data_source_block           1227ma
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7107388