Chiral 1,2-Subnaphthalocyanines
Soji Shimizu; Akito Miura; Samson Khene; Tebello Nyokong; Nagao Kobayashi; Journal of the American Chemical Society 133 (2011) 17322–17328; doi:10.1021/ja2052667

data_4107028
_publ_section_title
;
 Chiral 1,2-Subnaphthalocyanines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17322
_journal_page_last               17328
_journal_paper_doi               10.1021/ja2052667
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C42 H23 B N6 O '
_chemical_formula_sum            'C42 H23 B N6 O'
_chemical_formula_weight         638.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.985(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.304(6)
_cell_length_b                   17.641(10)
_cell_length_c                   16.769(10)
_cell_measurement_reflns_used    6193
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3046(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.156
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43770
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6895
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                2148
_reflns_number_total             6895
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja2052667_si_004.cif
_cod_data_source_block           '__a'
_cod_original_formula_sum        'C42 H23 B N6 O '
_cod_database_code               4107028