Structures and Redox Properties of Metal Complexes of the Electron-Deficient Diphosphine Chelate LigandR,R-QuinoxP
Das, Atanu Kumar; Bulak, Ece; Sarkar, Biprajit; Lissner, Falk; Schleid, Thomas; Niemeyer, Mark; Fiedler, Jan; Kaim, Wolfgang; Organometallics 27 (2008) 218–; doi:10.1021/om700755y

data_4070570
_publ_section_title
;
 Structures and Redox Properties of Metal Complexes of the
 Electron-Deficient Diphosphine Chelate LigandR,R-QuinoxP
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              218
_journal_paper_doi               10.1021/om700755y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C19 H30 Cl4 N2 P2 Pd'
_chemical_formula_weight         596.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.0150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.92520(10)
_cell_length_b                   15.1396(3)
_cell_length_c                   10.4448(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1237.73(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Kappa CCD (Nonius)'
_diffrn_measurement_method       CCD
_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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19367
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_type
'numerically with the help of the X-SHAPE soft ware by STOE, based on the program HABITUS by W. Herrendorf, Univ. Giessen, 1995'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       0.0041(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0307P)^2^+0.4963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                5719
_reflns_number_total             5951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700755y-file002.cif
_cod_data_source_block           c:\crystal\x-red\ebmai07
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4070570