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_7153545
_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         'C73 H41 N5 Zn, C1 H1 Cl3 '
_chemical_formula_sum            'C74 H42 Cl3 N5 Zn'
_chemical_formula_weight         1172.87
_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                92.816(9)
_cell_angle_beta                 111.014(10)
_cell_angle_gamma                109.678(8)
_cell_formula_units_Z            2
_cell_length_a                   12.6459(5)
_cell_length_b                   15.6657(8)
_cell_length_c                   16.2904(10)
_cell_measurement_reflns_used    10868
_cell_measurement_temperature    203.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2783.2(4)
_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 0.9616
_diffrn_measured_fraction_theta_max 0.9616
_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  0.033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55452
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1204.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.63
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12299
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0044Fo^2^ + 1.0000s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                9795
_reflns_number_total             12299
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            b412688bsup1.cif
_cod_data_source_block           '__Zn-2'
_cod_original_formula_sum        'C74 H42 Cl3 N5 Zn '
_cod_database_code               7153545