Porphodimethene-Porphyrin Interconversion: A Tetrapyrrolic Redox-Switchable Macrocycle
Michael Harmjanz; Hubert S. Gill; Michael J. Scott; Journal of the American Chemical Society 122 (2000) 10476–10477; doi:10.1021/ja003004c

data_4116215
_publ_contact_author_address
;
 Department of Chemistry, University of Florida, Gainesville, FL 32611-7200, 
;
_publ_contact_author_email       mjscott@chem.ufl.edu
_publ_section_title
;
 Porphodimethene-Porphyrin Interconversion: A Tetrapyrrolic
 Redox-Switchable Macrocycle
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10476
_journal_page_last               10477
_journal_paper_doi               10.1021/ja003004c
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C76 H76 N4 O5.5'
_chemical_formula_weight         1133.41
_chemical_name_systematic        3a*1.5THF
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2507(7)
_cell_length_b                   16.5894(8)
_cell_length_c                   25.8511(12)
_cell_measurement_temperature    173(2)
_cell_volume                     6374.7(5)
_computing_cell_refinement       'BRUKER AXS SMART'
_computing_data_collection       'BRUKER AXS SMART'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'SHELXL XP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29710
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             2416
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         8862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+8.6752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                6536
_reflns_number_total             8862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja003004c_1.cif
_cod_data_source_block           3a
_cod_original_formula_sum        'C76 H76 N4 O5.50'
_cod_database_code               4116215