Remarkable stability of tetrabenzo[a,c,g,i]fluorenyl ammonium salts in water: syntheses, reactions, and crystal structures.
Frey, Okko N.; Stalling, Timo; Schlüter, Florian; Saak, Wolfgang; Schmidtmann, Marc; Haase, Detlev; Beckhaus, Rüdiger; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1085–1092; doi:10.1039/c5dt04137f

data_7037456
_publ_section_title
;
 Remarkable stability of tetrabenzo[a,c,g,i]fluorenyl ammonium salts in
 water: syntheses, reactions, and crystal structures.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1085
_journal_page_last               1092
_journal_paper_doi               10.1039/c5dt04137f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C50.5 H61 N O0.5'
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
;
2015-10-16 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                108.030(13)
_cell_angle_beta                 90.073(12)
_cell_angle_gamma                102.751(12)
_cell_formula_units_Z            2
_cell_length_a                   8.5040(8)
_cell_length_b                   13.6366(15)
_cell_length_c                   18.682(2)
_cell_measurement_reflns_used    5581
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      51.5
_cell_measurement_theta_min      4.6
_cell_volume                     2003.6(4)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'XRED (Stoe, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24996
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.9496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7396
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0580
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                3301
_reflns_number_total             7396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04137f2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7037456--7037459.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50.50 H61 N O0.50'
_cod_database_code               7037456