Tetraaryltetraanthra[2,3]porphyrins: Synthesis, Structure, and Optical Properties
Mikhail A. Filatov; Stanislav Baluschev; Iliyana Z. Ilieva; Volker Enkelmann; Tzenka Miteva; Katharina Landfester; Sergey E. Aleshchenkov; Andrei V. Cheprakov; Journal of Organic Chemistry 77 (2012) 11119–11131; doi:10.1021/jo302135q

data_4027786
_publ_contact_author_address
; 

 Max-Planck-Institute for Polymer Research 

 Ackermannweg 10 

 D-55021 Mainz 

 Germany 

;
_publ_contact_author_email       ve@mpip-mainz.mpg.de
_publ_contact_author_fax         '+49 379100'
_publ_contact_author_name        'Volker Enkelmann'
_publ_contact_author_phone       '+49 379133'
_publ_section_title
;
 Tetraaryltetraanthra[2,3]porphyrins: Synthesis, Structure, and Optical
 Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              11119
_journal_page_last               11131
_journal_paper_doi               10.1021/jo302135q
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C33 H29.50 N1 O4'
_chemical_formula_sum            'C33 H29.5 N O4'
_chemical_formula_weight         504.10
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             12-09-04
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.0609(9)
_cell_length_b                   23.0609(9)
_cell_length_c                   27.0102(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     14364.2(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            46100
_diffrn_reflns_theta_full        27.494
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.755
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    0.932
_exptl_crystal_description       prism
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;

;
_refine_diff_density_max         0.06
_refine_diff_density_min         -0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9801
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000535
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;

 Method= Modified Sheldrick 

 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.00P] 

 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1145
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0584
_reflns_limit_h_max              21
_reflns_limit_h_min              -20
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                3855
_reflns_number_total             8244
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            jo302135q_si_001.cif
_cod_data_source_block           anthporph
_cod_original_sg_symbol_H-M      'I 41/a '
_cod_original_formula_sum        'C33 H29.50 N1 O4'
_cod_database_code               4027786