Homo- and Heterobimetallic Pd‒, Ag‒, and Ni‒Hybrid Salen‒Bis-NHC Complexes
Mechler, Melanie; Latendorf, Katja; Frey, Wolfgang; Peters, René; Organometallics 32 (2013) 112–; doi:10.1021/om3008629

data_4079816
_publ_section_title
;
 Homo- and Heterobimetallic Pd--, Ag--, and Ni--Hybrid Salen--Bis-NHC
 Complexes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              112
_journal_paper_doi               10.1021/om3008629
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration rd
_chemical_formula_sum            'C46.88 H53.75 Cl1.75 F12 N6 Ni O2 P2 Pd'
_chemical_formula_weight         1250.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   61.674(4)
_cell_length_b                   12.8551(10)
_cell_length_c                   13.3812(9)
_cell_measurement_reflns_used    16077
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.43
_cell_measurement_theta_min      2.15
_cell_volume                     10609.0(13)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53537
_diffrn_reflns_theta_full        65.43
_diffrn_reflns_theta_max         65.43
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.317
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             5078
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         16720
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0932
_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^)+(0.0695P)^2^+180.1352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2253
_reflns_number_gt                16077
_reflns_number_total             16720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3008629_si_003.cif
_cod_data_source_block           s1865lc2
_cod_database_code               4079816