Synthesis of Phosphorescent Asymmetrically π-Extended Porphyrins for Two-Photon Applications.
Esipova, Tatiana V.; Vinogradov, Sergei A.; The Journal of organic chemistry 79 (2014) 8812–8825; doi:10.1021/jo501521x

data_4029918
_publ_section_title
;
 Synthesis of Phosphorescent Asymmetrically \p-Extended Porphyrins for
 Two-Photon Applications.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8812
_journal_page_last               8825
_journal_paper_doi               10.1021/jo501521x
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         -
_chemical_formula_sum            'C60 H56 N4 O8 Pt'
_chemical_formula_weight         1156.18
_chemical_name_common
Pt-5,15-(3,5-dibutoxycarbonylphenyl)-syn-dibenzoporphyrin
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.646(3)
_cell_angle_beta                 100.085(3)
_cell_angle_gamma                111.312(2)
_cell_formula_units_Z            4
_cell_length_a                   15.7368(9)
_cell_length_b                   16.7510(10)
_cell_length_c                   21.3729(14)
_cell_measurement_temperature    100(1)
_cell_volume                     5067.9(5)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            124729
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.005
_refine_diff_density_max         6.614
_refine_diff_density_min         -2.320
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         23240
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+41.4132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                14436
_reflns_number_total             23240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501521x_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4029918.cif.'
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               4029918