Contrasting bonding modes of a tridentate bis(oxazoline)phosphine ligand in cobalt and iron vs. palladium complexes: unprecedented N,N-coordination for a N,P,N ligand
Kermagoret, Anthony; Braunstein, Pierre; Dalton Transactions  (2008) 585–587; doi:10.1039/b717021c

data_7003543
_publ_section_title
;
 Contrasting bonding modes of a tridentate bis(oxazoline)phosphine
 ligand in cobalt and iron vs. palladium complexes: unprecedented
 N,N-coordination for a N,P,N ligand
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              585
_journal_page_last               587
_journal_paper_doi               10.1039/b717021c
_journal_year                    2008
_chemical_formula_moiety         'C22 H33 Cl2 Co N2 O4 P, 1/2(C7 H8)'
_chemical_formula_sum            'C25.5 H37 Cl2 Co N2 O4 P'
_chemical_formula_weight         596.37
_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                79.9750(15)
_cell_angle_beta                 84.2710(15)
_cell_angle_gamma                83.173(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1010(4)
_cell_length_b                   9.1930(4)
_cell_length_c                   17.5460(9)
_cell_measurement_reflns_used    4649
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_cell_volume                     1430.62(12)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p 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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10153
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                4065
_reflns_number_total             6620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717021c.txt
_cod_data_source_block           kerma_conopon
_cod_original_cell_volume        1430.62(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25.50 H37 Cl2 Co N2 O4 P'
_cod_database_code               7003543