Conformational Behavior and Coordination Chemistry of 2,11-Dithia[3.3]orthocyclophane with Platinum Group Metals
Jorge Tiburcio; William D. Jones; Stephen J. Loeb; Hugo Torrens; Inorganic Chemistry 41 (2002) 3779–3785; doi:10.1021/ic0256157

data_4318227
_publ_section_title
;
 Conformational Behavior and Coordination Chemistry of
 2,11-Dithia[3.3]orthocyclophane with Platinum Group Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3779
_journal_page_last               3785
_journal_paper_doi               10.1021/ic0256157
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C26 H28 F6 O6 Pt S4'
_chemical_formula_weight         873.81
_chemical_name_common            '[Pt(S2cyclophane)(cod)][SO3CF3]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                82.617(3)
_cell_angle_beta                 70.159(3)
_cell_angle_gamma                66.268(3)
_cell_formula_units_Z            2
_cell_length_a                   11.087(2)
_cell_length_b                   11.502(2)
_cell_length_c                   13.424(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1474.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6547
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    5.122
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.120(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         5206
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.416
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+1.3640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                5017
_reflns_number_total             5206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0256157_s1_1.cif
_cod_data_source_block           jbt1
_cod_database_code               4318227