Synthesis, Structures, and Photoluminescent Properties of Cyclometalated Platinum(II) Complexes bearing Upper-Rim Phosphinated Calix[4]arenes
Lai, Siu-Wai; Chan, Queenie K.-W.; Han, Jie; Zhi, Yong-Gang; Zhu, Nianyong; Che, Chi-Ming; Organometallics 28 (2009) 34–; doi:10.1021/om800969z

data_4068594
_publ_section_title
;
 Synthesis, Structures, and Photoluminescent Properties of Cyclometalated
 Platinum(II) Complexes bearing Upper-Rim Phosphinated Calix[4]arenes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              34
_journal_paper_doi               10.1021/om800969z
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C102 H84 Cl2 N4 O12 P2 Pt2 S2'
_chemical_formula_sum            'C102 H84 Cl2 N4 O12 P2 Pt2 S2'
_chemical_formula_weight         2144.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.885(3)
_cell_length_b                   25.498(5)
_cell_length_c                   26.490(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     10374(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            60741
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.874
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.177
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    ride-on
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         19595
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1235P)^2^+1.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                12424
_reflns_number_total             19595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800969z_si_002.cif
_cod_data_source_block           '[{PtThpy(CH3CN)}2L1](ClO4)2'
_cod_original_cell_volume        10375(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4068594