Crystallographic Studies of Organosilicon Porphyrins: Stereoelectronic Effects of Axial Groups on the Nonplanarity of the Porphyrin Ring
Jian-Yu Zheng; Katsuaki Konishi; Takuzo Aida; Inorganic Chemistry 37 (1998) 2591–2594; doi:10.1021/ic971266i

data_4322783
_publ_section_title
;
 Crystallographic Studies of Organosilicon Porphyrins: Stereoelectronic
 Effects of Axial Groups on the Nonplanarity of the Porphyrin Ring
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2591
_journal_page_last               2594
_journal_paper_doi               10.1021/ic971266i
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'Aida laboratory'
_chemical_formula_sum            'C60 H38 N4 Si'
_chemical_formula_weight         843.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                116.45(2)
_cell_angle_beta                 107.27(2)
_cell_angle_gamma                73.77(2)
_cell_formula_units_Z            1
_cell_length_a                   11.061(2)
_cell_length_b                   11.068(4)
_cell_length_c                   10.796(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     1113.1(5)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.00361
_diffrn_orient_matrix_UB_12      0.00383
_diffrn_orient_matrix_UB_13      0.09531
_diffrn_orient_matrix_UB_21      0.09224
_diffrn_orient_matrix_UB_22      0.01099
_diffrn_orient_matrix_UB_23      0.02859
_diffrn_orient_matrix_UB_31      -0.02676
_diffrn_orient_matrix_UB_32      0.10178
_diffrn_orient_matrix_UB_33      0.03535
_diffrn_radiation_type           'Cu K-alpha'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3602
_diffrn_reflns_theta_max         49.65
_exptl_absorpt_coefficient_mu    7.892
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      1.260
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     295
_refine_ls_number_reflns         2905
_refine_ls_R_factor_obs          0.072
_refine_ls_shift/esd_max         0.0374
_refine_ls_shift/esd_mean        0.0104
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Count statistics'
_refine_ls_wR_factor_obs         0.098
_reflns_number_observed          2905
_reflns_number_total             3205
_reflns_observed_criterion       refl_observed_if_I_>_2.00_sigma(I)
_cod_data_source_file            ic971266i_4.cif
_cod_data_source_block           Si(TPP)(CCC6H5)2
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C60 H38 N4 Si1'
_cod_database_code               4322783