C−H and C−S Activations of Quinoline-Functionalized Thiophenes by Platinum Complexes
Tan, Runyu; Song, Datong; Organometallics 30 (2011) 1637–; doi:10.1021/om101171s

data_4064183
_publ_section_title
;
 C&#x2212;H and C&#x2212;S Activations of Quinoline-Functionalized
 Thiophenes by Platinum Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1637
_journal_paper_doi               10.1021/om101171s
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C27.5 H17.5 N2 Pt S2'
_chemical_formula_weight         635.14
_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                83.570(3)
_cell_angle_beta                 84.892(3)
_cell_angle_gamma                75.328(3)
_cell_formula_units_Z            4
_cell_length_a                   8.3870(6)
_cell_length_b                   12.8874(10)
_cell_length_c                   20.3742(15)
_cell_measurement_reflns_used    6164
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.64
_cell_volume                     2112.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0896
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34827
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    6.859
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.4932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'bruker apex 2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0146P)^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         0.0655
_reflns_number_gt                6164
_reflns_number_total             9680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101171s_si_002.cif
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27.50 H17.50 N2 Pt S2'
_cod_database_code               4064183