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_1514609
_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 S4, C Cl4'
_chemical_formula_sum            'C75 H32 Cl4 F30 N6 S4'
_chemical_formula_weight         1857.11
_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                101.4320(8)
_cell_angle_beta                 93.5605(8)
_cell_angle_gamma                112.7488(8)
_cell_formula_units_Z            2
_cell_length_a                   12.2654(2)
_cell_length_b                   15.3627(3)
_cell_length_c                   24.8758(4)
_cell_measurement_reflns_used    31654
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.215
_cell_volume                     4186.74(13)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0709
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43923
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.7384
_exptl_absorpt_correction_T_min  0.5645
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.927
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_refine_ls_number_reflns         12291
_refine_ls_number_restraints     132
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_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.1176
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3210
_refine_ls_wR_factor_ref         0.3743
_reflns_number_gt                6996
_reflns_number_total             12291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21791k.txt
_cod_data_source_block           0225hi
_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_cell_volume        4186.73(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514609