Copper-, Palladium-, and Platinum-Containing Complexes of an Asymmetric Dinucleating Ligand
Mohammad Reza Halvagar; Benjamin Neisen; William B. Tolman; Inorganic Chemistry 52 (2013) 793–799; doi:10.1021/ic301914u

data_4333565
_publ_contact_author_email       wtolman@umn.edu
_publ_contact_author_name        'William B. Tolman'
_publ_section_title
;
 Copper-, Palladium-, and Platinum-Containing Complexes of an Asymmetric
 Dinucleating Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              793
_journal_page_last               799
_journal_paper_doi               10.1021/ic301914u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C28 H34 N6 O2 Cl Cu, C  F3  O3  S'
_chemical_formula_sum            'C29 H34 Cl Cu F3 N6 O5 S'
_chemical_formula_weight         734.67
_chemical_name_common            LH2CuCl(OTf)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 103.5850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1504(7)
_cell_length_b                   24.730(2)
_cell_length_c                   16.3917(13)
_cell_measurement_reflns_used    4308
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.08
_cell_volume                     3211.5(5)
_computing_cell_refinement       'SMART, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SMART, Bruker'
_computing_publication_material  'SMART, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART Platform, CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6460
_diffrn_reflns_theta_full        23.07
_diffrn_reflns_theta_max         23.07
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.6027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       Bluck
_exptl_crystal_F_000             1516
_exptl_crystal_recrystallization_method
'Slow evaporation of the methanolic solution of 4'
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0658P)^2^+0.3424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                3120
_reflns_number_total             4308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301914u_si_002_1.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333565