Novel Excited Quintet State in Porphyrin: Bis(quinoline-TEMPO)-yttrium-tetraphenylporphine Complex
Luca Maretti; Saiful S. M. Islam; Yasunori Ohba; Takashi Kajiwara; Seigo Yamauchi; Inorganic Chemistry 44 (2005) 9125–9127; doi:10.1021/ic0511827

data_4310164
_publ_contact_author_address
; Institute for Chemical Reaction Science, Tohoku University, 
  Katahira 2-1-1, Aoba-ku, Sendai 980-8577, JAPAN
;
_publ_contact_author_email       lucamare@mail.tagen.tohoku.ac.jp
_publ_contact_author_fax         81-22-217-5618
_publ_contact_author_name        'Luca Maretti'
_publ_contact_author_phone       81-22-217-5616
_publ_section_title
;
Novel Excited Quintet State in Porphyrin:
Bis(quinoline-TEMPO)-yttrium-tetraphenylporphine Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9125
_journal_page_last               9127
_journal_paper_doi               10.1021/ic0511827
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C70.5 H73.5 Cl1.5 N6 O8.5 Y'
_chemical_formula_weight         1282.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.803(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.979(6)
_cell_length_b                   13.4637(18)
_cell_length_c                   23.867(3)
_cell_measurement_temperature    200(2)
_cell_volume                     13761(3)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1640
_diffrn_reflns_av_sigmaI/netI    0.2581
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31638
_diffrn_reflns_theta_full        22.52
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.963
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         9029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                3448
_reflns_number_total             9029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0511827si20050714_084701.cif
_cod_data_source_block           tppyqt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C70.50 H73.50 Cl1.50 N6 O8.50 Y'
_cod_database_code               4310164