Pt(II) N-confused porphyrin: An expanded pyrrole that affords a stable π-anion
Won, Dong-Hoon; Toganoh, Motoki; Uno, Hidemitsu; Furuta, Hiroyuki; Dalton Transactions  (2009) 6151–; doi:10.1039/b906018a

data_7001783
_publ_section_title
;
 Pt(II) N-confused porphyrin: An expanded pyrrole that affords a stable
 \p-anion
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              6151
_journal_paper_doi               10.1039/b906018a
_journal_year                    2009
_chemical_formula_moiety         'C44 H7 F20 N4 Pt, C16 H36 N'
_chemical_formula_sum            'C60 H43 F20 N5 Pt'
_chemical_formula_weight         1409.08
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.1070(6)
_cell_length_b                   18.1070(6)
_cell_length_c                   8.5080(6)
_cell_measurement_reflns_used    5448
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.25
_cell_volume                     2789.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10122
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.627
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_correction_T_min  0.4687
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.826
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.514(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.429
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                3450
_reflns_number_total             3450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906018a.txt
_cod_data_source_block           (Bu4N)+(Pt(NCTPFPP))-
_cod_original_formula_sum        'C60 H43 F20 N5 Pt '
_cod_database_code               7001783