Cunning metal core: efficiency/stability dilemma in metallated porphyrin based light-emitting electrochemical cells.
Weber, Katharina T.; Karikis, Kostas; Weber, Michael D.; Coto, Pedro B.; Charisiadis, Asterios; Charitaki, Despina; Charalambidis, Georgios; Angaridis, Panagiotis; Coutsolelos, Athanassios G.; Costa, Rubén D; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13284–13288; doi:10.1039/c6dt02293f

data_7039609
_publ_section_title
;
 Cunning metal core: efficiency/stability dilemma in metallated porphyrin
 based light-emitting electrochemical cells.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13284
_journal_page_last               13288
_journal_paper_doi               10.1039/c6dt02293f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C83 H108 N4 Pt'
_chemical_formula_weight         1356.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-21 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                89.65(3)
_cell_angle_beta                 82.60(3)
_cell_angle_gamma                74.32(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5314(19)
_cell_length_b                   14.518(3)
_cell_length_c                   15.621(3)
_cell_measurement_reflns_used    12169
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      1.93
_cell_volume                     2062.9(8)
_computing_cell_refinement       'STOE- X-Area'
_computing_data_collection       'STOE- X-Area'
_computing_data_reduction        'STOE- X-Red'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'StOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7247
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.934
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.6751
_exptl_absorpt_correction_T_min  0.4817
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Area'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         3.526
_refine_diff_density_min         -4.704
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         7247
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.381
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6728
_reflns_number_total             7247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02293f2.cif
_cod_data_source_block           kar090
_cod_depositor_comments          'Adding full bibliography for 7039609.cif.'
_cod_database_code               7039609
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              75906
_solvent_exptl_crystal_recrystallization_method Chloroform-Heptane