Cyclometallated Pt(ii) and Pd(ii) complexes with a trithiacrown ligand
Janzen, Daron E.; VanDerveer, Donald G.; Mehne, Larry F.; da Silva Filho, Demétrio A.; Brédas, Jean-Luc; Grant, Gregory J.; Dalton Transactions  (2008) 1872–1882; doi:10.1039/b717910c

data_7003645
_publ_section_title
;
 Cyclometallated Pt(ii) and Pd(ii) complexes with a trithiacrown ligand
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1872
_journal_page_last               1882
_journal_paper_doi               10.1039/b717910c
_journal_year                    2008
_chemical_formula_moiety         'C17 H20 N Pd S3, F6 P'
_chemical_formula_sum            'C17 H20 F6 N P Pd S3'
_chemical_formula_weight         585.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.958(2)
_cell_length_b                   12.112(2)
_cell_length_c                   28.019(6)
_cell_measurement_reflns_used    13346
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      1.4534
_cell_volume                     4058.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20775
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'REQAB, subroutine of CrystalClear, Rigaku/MSC, The Woodlands, TX, 1999.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.313
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0355P)^2^+5.2474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                3563
_reflns_number_total             3686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717910c.txt
_cod_data_source_block           pdppy
_cod_original_cell_volume        4058.2(14)
_cod_database_code               7003645