Ion-Pair Oligomerization of Chromogenic Triangulenium Cations with Cyanostar-Modified Anions That Controls Emission in Hierarchical Materials.
Qiao, Bo; Hirsch, Brandon E.; Lee, Semin; Pink, Maren; Chen, Chun-Hsing; Laursen, Bo W.; Flood, Amar H.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b01937

data_4125980
_publ_section_title
;
 Ion-Pair Oligomerization of Chromogenic Triangulenium Cations with
 Cyanostar-Modified Anions That Controls Emission in Hierarchical
 Materials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b01937
_journal_year                    2017
_chemical_formula_moiety         'C74.50 H69.50 B0.50 F2 N5.00 O1.50'
_chemical_formula_sum            'C74.5 H69.5 B0.5 F2 N5 O1.5'
_chemical_formula_weight         1102.31
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-05-20
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                111.2652(10)
_cell_angle_beta                 91.6445(11)
_cell_angle_gamma                97.0299(12)
_cell_formula_units_Z            2
_cell_length_a                   13.9719(7)
_cell_length_b                   14.3789(8)
_cell_length_c                   19.5190(9)
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    260
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     3615.6(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      260
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      '0.5 degree frames measured for 0.4s each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1 and 3 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.136
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11898
_diffrn_reflns_theta_full        10.843
_diffrn_reflns_theta_max         14.267
_diffrn_reflns_theta_min         1.035
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1167.999
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.88
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   2.0543
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         12455
_refine_ls_number_restraints     680
_refine_ls_R_factor_all          0.2602
_refine_ls_R_factor_gt           0.2104
_refine_ls_shift/su_max          0.0411421
_refine_ls_shift/su_mean         0.0027999
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.20P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5462
_refine_ls_wR_factor_gt          0.5081
_refine_ls_wR_factor_ref         0.5459
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              15
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7208
_reflns_number_total             8402
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.72
_oxford_diffrn_Wilson_scale      30.10
_oxford_refine_ls_r_factor_ref   0.2602
_oxford_refine_ls_scale          0.2419(7)
_oxford_reflns_number_all        12458
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'CMC0999_0m in P-1'
_cod_data_source_file            ja7b01937_si_002.cif
_cod_data_source_block           S15007
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3615.57(17)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C74.50 H69.50 B0.50 F2 N5.00 O1.50'
_cod_database_code               4125980