Dimension-controlled assemblies of anion-responsive π-electronic systems bearing aryl substituents with fan-shaped geometries.
Lakshmi, Vellanki; Haketa, Yohei; Yamakado, Ryohei; Yasuda, Nobuhiro; Maeda, Hiromitsu; Chemical communications (Cambridge, England) 53 (2017) 3834–3837; doi:10.1039/c7cc01551h

data_7119860
_publ_section_title
;
 Dimension-controlled assemblies of anion-responsive \p-electronic systems
 bearing aryl substituents with fan-shaped geometries.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3834
_journal_page_last               3837
_journal_paper_doi               10.1039/c7cc01551h
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety
'C27 H25 B F2 N2 O2, C28 H30 N3, 0.191(C6), 1.309(C Cl2), Cl'
_chemical_formula_sum            'C57.46 H55 B Cl3.62 F2 N5 O2'
_chemical_formula_weight         1024.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-21 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                72.702(9)
_cell_angle_beta                 85.311(12)
_cell_angle_gamma                88.492(12)
_cell_formula_units_Z            4
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_cell_length_b                   19.717(2)
_cell_length_c                   31.483(3)
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_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      25.39
_cell_volume                     5071.8(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            62082
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        65.999
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         6.544
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2141
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.227
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_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         16843
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1906P)^2^-2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8790
_reflns_number_total             16843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01551h2.cif
_cod_data_source_block           60404m
_cod_depositor_comments
'Adding full bibliography for 7119857--7119860.cif.'
_cod_database_code               7119860
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.622
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              40204