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_4113433
_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            'C61.25 H77.5 N4 Ni O9.5'
_chemical_formula_weight         1080.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8373(5)
_cell_length_b                   23.7870(9)
_cell_length_c                   39.5612(14)
_cell_measurement_temperature    193(2)
_cell_volume                     12080.4(8)
_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 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            78658
_diffrn_reflns_theta_full        29.03
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(11)
_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     1410
_refine_ls_number_reflns         29320
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.306
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                17608
_reflns_number_total             29320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0280933_s2_4.cif
_cod_data_source_block           NiB8P_orthorhombic
_cod_original_formula_sum        'C61.25 H77.50 N4 Ni O9.50'
_cod_database_code               4113433