Origin of the Red Shifts in the Optical Absorption Bands of Nonplanar Tetraalkylporphyrins
Raid E. Haddad; Stéphanie Gazeau; Jacques Pécaut; Jean-Claude Marchon; Craig J. Medforth; John A. Shelnutt; Journal of the American Chemical Society 125 (2003) 1253–1268; doi:10.1021/ja0280933

data_4113432
_publ_section_title
;
 Origin of the Red Shifts in the Optical Absorption Bands of Nonplanar
 Tetraalkylporphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1253
_journal_page_last               1268
_journal_paper_doi               10.1021/ja0280933
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C60.5 H74.75 N4.25 Ni O9'
_chemical_formula_weight         1064.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 110.3270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8288(8)
_cell_length_b                   19.5869(9)
_cell_length_c                   20.0979(9)
_cell_measurement_temperature    193(2)
_cell_volume                     6212.2(5)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.720
_diffrn_measured_fraction_theta_max 0.720
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24730
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             2270
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         17805
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.124
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                12196
_reflns_number_total             17805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0280933_s2_3.cif
_cod_data_source_block           NiB8P_monoclinic
_cod_original_formula_sum        'C60.50 H74.75 N4.25 Ni O9'
_cod_database_code               4113432