Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: ultrafast experiments and DFT/TDDFT studies.
Gunaratne, Tissa C.; Gusev, Alexey V.; Peng, Xinzhan; Rosa, Angela; Ricciardi, Giampaolo; Baerends, Evert Jan; Rizzoli, Corrado; Kenney, Malcolm E.; Rodgers, Michael A. J.; The journal of physical chemistry. A 109 (2005) 2078–2089; doi:10.1021/jp0457444

data_1506369
_publ_section_title
;
 Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: ultrafast
 experiments and DFT/TDDFT studies.
;
_journal_issue                   10
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              2078
_journal_page_last               2089
_journal_paper_doi               10.1021/jp0457444
_journal_volume                  109
_journal_year                    2005
_chemical_formula_moiety         'C64 H80 N8 Ni1 O8'
_chemical_formula_sum            'C64 H80 N8 Ni O8'
_chemical_formula_weight         1148.1
_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
_cell_angle_alpha                86.52(1)
_cell_angle_beta                 72.52(1)
_cell_angle_gamma                73.30(1)
_cell_formula_units_Z            2.00
_cell_length_a                   14.107(1)
_cell_length_b                   14.121(1)
_cell_length_c                   16.871(1)
_cell_measurement_reflns_used    648
_cell_measurement_temperature    298
_cell_measurement_theta_max      48.7
_cell_measurement_theta_min      4.2
_cell_volume                     3069.2(4)
_computing_cell_refinement       'SMART Program Package'
_computing_data_collection       'SMART Program Package'
_computing_data_reduction        'SAINT Program Package'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.89
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Bruker AXS 100 CCD'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focussealedtube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34546
_diffrn_reflns_theta_full        29.5
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.3762
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.2423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1027)^2^+ 0.00P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2309
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                6264
_reflns_number_total             13767
_reflns_threshold_expression     'I>2 sigma(I)'
_cod_data_source_file            jp0457444si20040918_123611.cif
_cod_data_source_block           C64H80N8NiO8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C64 H80 N8 Ni1 O8'
_cod_database_code               1506369