Synthesis and Characterization of Phosphorescent Cyclometalated Platinum Complexes
Jason Brooks; Yelizaveta Babayan; Sergey Lamansky; Peter I. Djurovich; Irina Tsyba; Robert Bau; Mark E. Thompson; Inorganic Chemistry 41 (2002) 3055–3066; doi:10.1021/ic0255508

data_4318122
_publ_section_title
;
 Synthesis and Characterization of Phosphorescent Cyclometalated Platinum
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3055
_journal_page_last               3066
_journal_paper_doi               10.1021/ic0255508
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C20 H25 N O2 Pt S'
_chemical_formula_weight         538.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                110.487(2)
_cell_angle_beta                 91.959(3)
_cell_angle_gamma                108.925(3)
_cell_formula_units_Z            4
_cell_length_a                   10.7376(17)
_cell_length_b                   13.804(2)
_cell_length_c                   15.995(3)
_cell_measurement_reflns_used    4893
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.36
_cell_volume                     2071.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10636
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    6.886
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange/yello
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          5.718
_refine_ls_shift/su_mean         0.099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+6.0570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                5237
_reflns_number_total             6983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255508_s2.cif
_cod_data_source_block           jir1m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2071.5(6)
_cod_database_code               4318122