Discotic columnar mesophases derived from ‘rod-like’π-conjugated anion-responsive acyclic oligopyrroles
Maeda, Hiromitsu; Terashima, Yoshitaka; Haketa, Yohei; Asano, Atsushi; Honsho, Yoshihito; Seki, Shu; Shimizu, Masahiro; Mukai, Hidetomo; Ohta, Kazuchika; Chemical Communications 46 (2010) 4559–4561; doi:10.1039/c0cc00551g

data_7111715
_publ_section_title
;
 Discotic columnar mesophases derived from
 &#x2018;rod-like&#x2019;\p-conjugated anion-responsive acyclic
 oligopyrroles
;
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4559
_journal_page_last               4561
_journal_paper_doi               10.1039/c0cc00551g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C30 H31 B F2 N2 O8'
_chemical_formula_sum            'C30 H31 B F2 N2 O8'
_chemical_formula_weight         596.38
_chemical_name_systematic
;
?
;
_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'
_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                 96.658(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.997(2)
_cell_length_b                   13.014(3)
_cell_length_c                   33.825(8)
_cell_measurement_reflns_used    26252
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     5683(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK?
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            45750
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         12951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0603
_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/[?^2^(Fo^2^)+(0.0849P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                7088
_reflns_number_total             12951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00551Gsup1.cif
_cod_data_source_block           00206mae
_cod_database_code               7111715