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_4072414
_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            'C10 H5 Br F3 N O'
_chemical_formula_weight         292.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.179(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.4543(4)
_cell_length_b                   11.6713(16)
_cell_length_c                   18.635(2)
_cell_measurement_reflns_used    4710
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.49
_cell_volume                     966.21(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.1685
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4710
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    4.274
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.763
_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    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                1231
_reflns_number_total             1660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800893r_si_001.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4072414