Structural, Spectroscopic, and Reactivity Comparison of Xanthene- and Dibenzofuran-Bridged Cofacial Bisporphyrins
Christopher J. Chang; Erin A. Baker; Bradford J. Pistorio; Yongqi Deng; Zhi-Heng Loh; Scott E. Miller; Scott D. Carpenter; Daniel G. Nocera; Inorganic Chemistry 41 (2002) 3102–3109; doi:10.1021/ic0111029

data_4318075
_publ_section_title
;
 Structural, Spectroscopic, and Reactivity Comparison of Xanthene- and
 Dibenzofuran-Bridged Cofacial Bisporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3102
_journal_page_last               3109
_journal_paper_doi               10.1021/ic0111029
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C80 H92 Cl2 N8 O'
_chemical_formula_weight         1252.52
_chemical_name_common            'H4 DPX'
_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                80.116(2)
_cell_angle_beta                 76.832(2)
_cell_angle_gamma                80.4070(10)
_cell_formula_units_Z            4
_cell_length_a                   13.5167(12)
_cell_length_b                   21.7008(18)
_cell_length_c                   23.808(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6639.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18992
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'parallel pl'
_exptl_crystal_F_000             2680
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00116(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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1676
_refine_ls_number_reflns         12281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+5.2460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                9688
_reflns_number_total             12281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0111029_1.cif
_cod_data_source_block           99219m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318075