Expanded Hexapyrrolohexaazacoronenes. Near-Infrared Absorbing Chromophores with Interrupted Peripheral Conjugation.
Gońka, Elżbieta; Chmielewski, Piotr J.; Lis, Tadeusz; Stępień, Marcin; Journal of the American Chemical Society  (2014) 141110133001000–; doi:10.1021/ja508963v

data_4122938
_publ_section_title
;
 Expanded Hexapyrrolohexaazacoronenes. Near-Infrared Absorbing
 Chromophores with Interrupted Peripheral Conjugation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141110133001000
_journal_paper_doi               10.1021/ja508963v
_journal_year                    2014
_chemical_formula_moiety         'C164 H174 N8 O16, C6 H14, 2(C H2 Cl2}'
_chemical_formula_sum            'C172 H192 Cl4 N8 O16'
_chemical_formula_weight         2769.14
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                86.63(5)
_cell_angle_beta                 83.05(5)
_cell_angle_gamma                77.62(5)
_cell_formula_units_Z            1
_cell_length_a                   10.128(4)
_cell_length_b                   17.189(6)
_cell_length_c                   22.208(9)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     3746(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Xcalibur PX with Ruby CCD'
_diffrn_measurement_method       \w
_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  0.1949
_diffrn_reflns_av_sigmaI/netI    0.7159
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21157
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.26
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13638
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.4847
_refine_ls_R_factor_gt           0.1155
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                1986
_reflns_number_total             13638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508963v_si_003.cif
_cod_data_source_block           gonk13b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--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 'NONE' changed to
'none' according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        3746(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122938