Pushing Pentacene-Based Fluorescence to the Near-Infrared Region by Platination
Nguyen, Minh-Hai; Yip, John H. K.; Organometallics 30 (2011) 6383–; doi:10.1021/om2005645

data_4065102
_publ_section_title
;
 Pushing Pentacene-Based Fluorescence to the Near-Infrared Region by
 Platination
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6383
_journal_paper_doi               10.1021/om2005645
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C63 H84 Cl2 F6 N2 O6 P4 Pt2 S2'
_chemical_formula_weight         1728.40
_chemical_name_common            5.CH2Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.513(9)
_cell_angle_beta                 85.523(10)
_cell_angle_gamma                78.643(9)
_cell_formula_units_Z            2
_cell_length_a                   9.359(5)
_cell_length_b                   19.357(9)
_cell_length_c                   20.162(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3494(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44567
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    4.292
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.1827
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.832
_refine_diff_density_min         -2.657
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         15964
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                10170
_reflns_number_total             15964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2005645_si_001.cif
_cod_data_source_block           a357
_cod_database_code               4065102