Benzimidazole-embedded N-fused aza-indacenes: synthesis and deprotonation-assisted optical detection of carbon dioxide
Masatoshi Ishida; Pyosang Kim; Jiyoung Choi; Juyoung Yoon; Dongho Kim; Jonathan L. Sessler; Chem.Commun. 49 (2013) 6950–; doi:10.1039/c3cc43938k

data_7109559
_publ_section_title
;
 Benzimidazole-embedded N-fused aza-indacenes: synthesis and
 deprotonation-assisted optical detection of carbon dioxide
;
_journal_name_full               Chem.Commun.
_journal_page_first              6950
_journal_paper_doi               10.1039/c3cc43938k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C21 H11 Cl5 F3 N3'
_chemical_formula_sum            'C21 H11 Cl5 F3 N3'
_chemical_formula_weight         539.60
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.46(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.068(3)
_cell_length_b                   8.982(3)
_cell_length_c                   21.773(7)
_cell_measurement_reflns_used    18232
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.04
_cell_volume                     2162.5(12)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      133
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4920
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080.00
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4920
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                3559
_reflns_number_total             4920
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc43938k.txt
_cod_data_source_block           ishida
_cod_original_cell_volume        2162.4(11)
_cod_database_code               7109559