A Novel Supramolecular Multicolor Thermometer by Self-Assembly of a π-Extended Zinc Porphyrin Complex
Akihiko Tsuda; Shigeru Sakamoto; Kentaro Yamaguchi; Takuzo Aida; Journal of the American Chemical Society 125 (2003) 15722–15723; doi:10.1021/ja038349k

data_4114543
_publ_section_title
;
 A Novel Supramolecular Multicolor Thermometer by Self-Assembly of a
 \p-Extended Zinc Porphyrin Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15722
_journal_page_last               15723
_journal_paper_doi               10.1021/ja038349k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C137 H165 Cl9 N10 O6 Zn2'
_chemical_formula_weight         2497.71
_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                88.760(7)
_cell_angle_beta                 82.064(8)
_cell_angle_gamma                78.030(7)
_cell_formula_units_Z            2
_cell_length_a                   16.861(7)
_cell_length_b                   18.234(7)
_cell_length_c                   22.424(9)
_cell_measurement_reflns_used    270
_cell_measurement_temperature    100.2
_cell_measurement_theta_max      10.0
_cell_volume                     6679(5)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 0.8595
_diffrn_measured_fraction_theta_max 0.8595
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.112
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40373
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.00
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.276
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1641
_refine_ls_number_reflns         10795
_refine_ls_R_factor_gt           0.1259
_refine_ls_shift/su_max          5.3554
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00106|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                10795
_reflns_number_total             29852
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja038349ksi20031031_114439.cif
_cod_data_source_block           Tsuda
_cod_original_cell_volume        6679(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C137 H165 Cl9 N10 O6 Zn2 '
_cod_database_code               4114543