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_7003648
_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         '2(C27 H32 P Pd S3), 2(F6 P), C H3 N O2'
_chemical_formula_sum            'C55 H67 F12 N O2 P4 Pd2 S6'
_chemical_formula_weight         1531.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.830(6)
_cell_length_b                   11.056(2)
_cell_length_c                   21.087(4)
_cell_measurement_temperature    168(2)
_cell_volume                     6138(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18846
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.7065
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'REQAB, subroutine of CrystalClear, Rigaku/MSC, The Woodlands, TX, 1999.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0723
_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^)+(0.0900P)^2^+56.6081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                4752
_reflns_number_total             5352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717910c.txt
_cod_data_source_block           pdpc9s3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7003648