beta-Perfluoroalkyl-substituted pyrrole as an anion-responsive pi-electronic system through a single NH moiety
Yohei Haketa; Ryota Takasago; Hiromitsu Maeda; Chem.Commun. 52 (2016) 7364–; doi:

data_7119169
_publ_section_title
;
 beta-Perfluoroalkyl-substituted pyrrole as an anion-responsive
 pi-electronic system through a single NH moiety
;
_journal_name_full               Chem.Commun.
_journal_page_first              7364
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C21 H11 F26 N O2'
_chemical_formula_sum            'C21 H11 F26 N O2'
_chemical_formula_weight         800.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2016-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                98.783(18)
_cell_angle_beta                 91.487(6)
_cell_angle_gamma                104.872(7)
_cell_formula_units_Z            4
_cell_length_a                   12.370(3)
_cell_length_b                   12.834(4)
_cell_length_c                   18.490(5)
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.3
_cell_volume                     2797.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35192
_diffrn_reflns_theta_full        65.99
_diffrn_reflns_theta_max         65.99
_diffrn_reflns_theta_min         6.52
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.4073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prims
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         9502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0950P)^2^+1.6855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                8308
_reflns_number_total             9502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03619h2.cif
_cod_data_source_block           50622m
_cod_original_cell_volume        2797.3(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7119169