Chiral Bisphosphinite Metalloligands Derived from a P-Chiral Secondary Phosphine Oxide
Eddie Y. Y. Chan; Qian-Feng Zhang; Yiu-Keung Sau; Samuel M. F. Lo; Herman H. Y. Sung; Ian D. Williams; Richard K. Haynes; Wa-Hung Leung; Inorganic Chemistry 43 (2004) 4921–4926; doi:10.1021/ic049744u

data_4311450
_publ_section_title
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 Chiral Bisphosphinite Metalloligands Derived from a P-Chiral Secondary
 Phosphine Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4921
_journal_page_last               4926
_journal_paper_doi               10.1021/ic049744u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C40 H58 Cl4 O4 P2 Ru2 Zn2'
_chemical_formula_weight         1139.48
_chemical_name_systematic
; 
 ? 
;
_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                82.173(2)
_cell_angle_beta                 87.444(2)
_cell_angle_gamma                72.980(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0114(10)
_cell_length_b                   13.8565(12)
_cell_length_c                   15.0639(13)
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9744
_cell_measurement_theta_min      2.2430
_cell_volume                     2375.0(4)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17038
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.318
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                6022
_reflns_number_total             8250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049744usi20040227_075447.cif
_cod_data_source_block           '[CpRuPhBuPOZnCl]2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4311450