Diplatinum Complexes Supported by Novel Tetradentate Ligands with Quinoline Functionalities for Tandem C−Cl Activation and Dearomatization
Tan, Runyu; Jia, Peng; Rao, Yingli; Jia, Wenli; Hadzovic, Alen; Yu, Qing; Li, Xia; Song, Datong; Organometallics 27 (2008) 6614–; doi:10.1021/om800893r

data_4072417
_publ_section_title
;
 Diplatinum Complexes Supported by Novel Tetradentate Ligands with
 Quinoline Functionalities for Tandem C&#x2212;Cl Activation and
 Dearomatization
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6614
_journal_paper_doi               10.1021/om800893r
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C60 H62 Cl4 N4'
_chemical_formula_weight         980.94
_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                104.520(2)
_cell_angle_beta                 105.413(2)
_cell_angle_gamma                99.820(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7286(4)
_cell_length_b                   15.2208(6)
_cell_length_c                   15.4805(5)
_cell_measurement_reflns_used    30579
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.94
_cell_volume                     2707.06(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1243
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0755P)^2^+0.9462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                6006
_reflns_number_total             9504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800893r_si_001.cif
_cod_data_source_block           3b
_cod_original_cell_volume        2707.06(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072417