Extremely Non-Planar Phthalocyanines with Saddle or Helical Conformation: Synthesis and Structural Characterizations
Nagao Kobayashi; Takamitsu Fukuda; Keiji Ueno; Hiroshi Ogino; Journal of the American Chemical Society 123 (2001) 10740–10741; doi:10.1021/ja0113753

data_4115744
_publ_section_title
;
 Extremely Non-Planar Phthalocyanines with Saddle or Helical Conformation:
 Synthesis and Structural Characterizations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10740
_journal_page_last               10741
_journal_paper_doi               10.1021/ja0113753
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C82.51 H55.11 Cl1.68 N8'
_chemical_formula_weight         1218.19
_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                87.287(2)
_cell_angle_beta                 67.873(2)
_cell_angle_gamma                61.084(3)
_cell_formula_units_Z            2
_cell_length_a                   15.5258(5)
_cell_length_b                   15.8918(7)
_cell_length_c                   16.4589(2)
_cell_measurement_reflns_used    15851
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.4
_cell_volume                     3247.1(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8855
_diffrn_measured_fraction_theta_max 0.8855
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25149
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.443
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     856
_refine_ls_number_reflns         13169
_refine_ls_R_factor_gt           0.0941
_refine_ls_shift/su_max          0.1303
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                9377
_reflns_number_total             13169
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0113753_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C82.51 H55.11 Cl1.68 N8 '
_cod_database_code               4115744