Chiral effects on a fluxional ligand: chiral diphosphine platinum(ii) complexes with thiacrowns
Grant, Gregory J.; Pool, Jaime A.; VanDerveer, Donald G.; Dalton Transactions  (2003) 3981–; doi:10.1039/b306663k

data_7013348
_publ_section_title
;
 Chiral effects on a fluxional ligand: chiral diphosphine platinum(ii)
 complexes with thiacrowns
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              3981
_journal_paper_doi               10.1039/b306663k
_journal_year                    2003
_chemical_formula_sum            'C51 H47 F12 N O2 P4 Pt S3'
_chemical_formula_weight         1349.05
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   11.2412(2)
_cell_length_b                   14.4595(2)
_cell_length_c                   31.6436(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5143.42(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 1K CCD'
_diffrn_measurement_method       scan
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0.40
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, R.H. Blessing, Acta Cryst., 1995, A51, 33.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_ls_extinction_coef       0.00030(4)
_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     708
_refine_ls_number_reflns         9043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0216P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                7802
_reflns_number_total             9043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306663k.txt
_cod_data_source_block           grant8
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7013348