2,3,17,18-Tetraethylsulfanyl [30]hexaphyrin(1.1.1.1.1.1) as the first aromatic isophlorin-type free-base
Higashino, Tomohiro; Osuka, Atsuhiro; Chemical Science 4 (2013) 1087–; doi:10.1039/c2sc21791k

data_1514608
_publ_section_title
;
 2,3,17,18-Tetraethylsulfanyl [30]hexaphyrin(1.1.1.1.1.1) as the first
 aromatic isophlorin-type free-base
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              1087
_journal_paper_doi               10.1039/c2sc21791k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C74 H32 F30 N6 O8 S4, 0.5(C8 H18), 5(C6 H6)'
_chemical_formula_sum            'C108 H71 F30 N6 O8 S4'
_chemical_formula_weight         2278.95
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                76.808(3)
_cell_angle_beta                 80.972(3)
_cell_angle_gamma                74.261(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2352(5)
_cell_length_b                   16.6412(7)
_cell_length_c                   25.9304(12)
_cell_measurement_reflns_used    19325
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.015
_cell_volume                     4922.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'RIGAKU RAXIS-RAPID'
_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  0.1746
_diffrn_reflns_av_sigmaI/netI    0.2584
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47536
_diffrn_reflns_theta_full        61.00
_diffrn_reflns_theta_max         61.00
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2318
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1428
_refine_ls_number_reflns         14648
_refine_ls_number_restraints     1074
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.3347
_refine_ls_R_factor_gt           0.1054
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2861
_reflns_number_gt                3185
_reflns_number_total             14648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21791k.txt
_cod_data_source_block           0322hi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514608