Quinoxaline-Bridged Porphyrinoids
Jonathan L. Sessler; Hiromitsu Maeda; Toshihisa Mizuno; Vincent M. Lynch; Hiroyuki Furuta; Journal of the American Chemical Society 124 (2002) 13474–13479; doi:10.1021/ja0273750

data_4115268
_publ_section_title
;
 Quinoxaline-Bridged Porphyrinoids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13474
_journal_page_last               13479
_journal_paper_doi               10.1021/ja0273750
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C81 H62 Cl18 N12 O4'
_chemical_formula_weight         1905.53
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.764(1)
_cell_angle_beta                 113.107(1)
_cell_angle_gamma                113.387(1)
_cell_formula_units_Z            1
_cell_length_a                   11.8710(1)
_cell_length_b                   14.7773(1)
_cell_length_c                   15.1011(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2082.06(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17149
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       prisms
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0074(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.410
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11935
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      3.040
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                8710
_reflns_number_total             11935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0273750-2_s2_1.cif
_cod_data_source_block           JA0273750-3b(6CHCl3+toluene)
_cod_original_cell_volume        2082.05(4)
_cod_database_code               4115268