"N-Fused Porphyrin" from N-Confused Porphyrin
Hiroyuki Furuta; Tomoya Ishizuka; Atsuhiro Osuka; Takuji Ogawa; Journal of the American Chemical Society 121 (1999) 2945–2946; doi:10.1021/ja9902672

data_4116350
_publ_contact_author_address
;
    Department of Chemistry, Graduate School of Science, Kyoto University,
 Kyoto 606-8502, Japan
;
_publ_contact_author_email       ' hfuruta@kuchem.kyoto-u.ac.jp '
_publ_contact_author_fax         ' +81-75-753-3970 '
_publ_contact_author_name        ' Hiroyuki Furutaa'
_publ_contact_author_phone       ' +81-75-753-4010 '
_publ_section_title
;
 "N-Fused Porphyrin" from N-Confused Porphyrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2945
_journal_page_last               2946
_journal_paper_doi               10.1021/ja9902672
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         ' C44 H27 Br N4 '
_chemical_formula_sum            'C44 H27 Br N4'
_chemical_formula_weight         691.63
_chemical_name_common            N-Fused
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_date             'Fri Feb 19 18:55:34 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94
_cell_angle_gamma                90(1)
_cell_formula_units_Z            4
_cell_length_a                   21.119(3)
_cell_length_b                   12.021(4)
_cell_length_c                   12.901(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3267.2(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku unknown'
_diffrn_orient_matrix_UB_11      -0.02763
_diffrn_orient_matrix_UB_12      -0.06078
_diffrn_orient_matrix_UB_13      0.02441
_diffrn_orient_matrix_UB_21      -0.03610
_diffrn_orient_matrix_UB_22      0.02776
_diffrn_orient_matrix_UB_23      -0.04743
_diffrn_orient_matrix_UB_31      0.01367
_diffrn_orient_matrix_UB_32      -0.04955
_diffrn_orient_matrix_UB_33      -0.05652
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4127
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1276.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.40
_refine_diff_density_min         0.00
_refine_ls_abs_structure_Flack   1.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.689
_refine_ls_goodness_of_fit_ref   1.690
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     440
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          5.8800
_refine_ls_shift/su_mean         0.9627
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00000(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0400
_refine_ls_wR_factor_gt          0.0000
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                2611
_reflns_number_total             3942
_reflns_threshold_expression     I>1.00\J(I)
_cod_data_source_file            ja9902672.cif
_cod_data_source_block           '___JA9902672-24'
_cod_original_cell_volume        3267.2(9)
_cod_original_sg_symbol_H-M      'C c '
_cod_original_formula_sum        ' C44 H27 Br N4 '
_cod_database_code               4116350