Synthesis and Characterization of Facially Encumbered and Soluble Porphyrin Tapes
Ikeda, Toshiaki; Tsuda, Akihiko; Aratani, Naoki; Osuka, Atsuhiro; Chemistry Letters 35 (2006) 946–; doi:10.1246/cl.2006.946

data_8000136
_publ_section_title
;
 Synthesis and Characterization of Facially Encumbered and Soluble
 Porphyrin Tapes
;
_journal_issue                   8
_journal_name_full               'Chemistry Letters'
_journal_page_first              946
_journal_paper_doi               10.1246/cl.2006.946
_journal_volume                  35
_journal_year                    2006
_chemical_formula_moiety         'C116 H140 N4 O6 Zn '
_chemical_formula_sum            'C116 H140 N4 O6 Zn'
_chemical_formula_weight         1751.79
_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                102.36(1)
_cell_angle_beta                 92.912(9)
_cell_angle_gamma                95.12(1)
_cell_formula_units_Z            1
_cell_length_a                   9.692(3)
_cell_length_b                   12.860(5)
_cell_length_c                   20.454(6)
_cell_measurement_reflns_used    12299
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2473.9(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9727
_diffrn_measured_fraction_theta_max 0.9727
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.147
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23847
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             942.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     575
_refine_ls_number_reflns         11042
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2500
_reflns_number_gt                7961
_reflns_number_total             23847
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-946sup1.cif
_cod_data_source_block           '_B21'
_cod_original_cell_volume        2473(1)
_cod_original_formula_sum        'C116 H140 N4 O6 Zn '
_cod_database_code               8000136