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_4115745
_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            'C105 H92 Co N8 O6'
_chemical_formula_weight         1620.86
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.608(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   20.602(4)
_cell_length_c                   28.041(3)
_cell_measurement_reflns_used    8349
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_volume                     16389(6)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
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_diffrn_measured_fraction_theta_max 0.8715
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -37
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_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          2.9615
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
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_reflns_number_gt                6897
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0113753_2.cif
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_cod_original_formula_sum        'C105 H92 Co N8 O6 '
_cod_database_code               4115745