Controlling conformations and physical properties of meso-tetrakis(phenylethynyl)porphyrins by ring fusion: synthesis, properties and structural characterizations
Shen, Zhen; Uno, Hidemitsu; Shimizu, Yusuke; Ono, Noboru; Organic & Biomolecular Chemistry 2 (2004) 3442–3447; doi:10.1039/b412688b

data_7153543
_publ_section_title
;
 Controlling conformations and physical properties of
 meso-tetrakis(phenylethynyl)porphyrins by ring fusion: synthesis,
 properties and structural characterizations
;
_journal_issue                   23
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              3442
_journal_page_last               3447
_journal_paper_doi               10.1039/b412688b
_journal_volume                  2
_journal_year                    2004
_chemical_formula_moiety         'C68 H62 N4 '
_chemical_formula_sum            'C68 H62 N4'
_chemical_formula_weight         935.26
_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'
_cell_angle_alpha                94.857(4)
_cell_angle_beta                 102.039(5)
_cell_angle_gamma                90.567(4)
_cell_formula_units_Z            2
_cell_length_a                   10.785(2)
_cell_length_b                   14.200(3)
_cell_length_c                   17.438(4)
_cell_measurement_reflns_used    8702
_cell_measurement_temperature    203.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2601.4(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9695
_diffrn_measured_fraction_theta_max 0.9695
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26308
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             996.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     708
_refine_ls_number_reflns         11556
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0035Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1990
_reflns_number_gt                7677
_reflns_number_total             11556
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            b412688bsup1.cif
_cod_data_source_block           H2-1
_cod_original_cell_volume        2601.3(9)
_cod_original_formula_sum        'C68 H62 N4 '
_cod_database_code               7153543