Symmetrical P4 Cleavage at Cobalt: Characterization of Intermediates on the Way from P4 to Coordinated P2 Units
Simon Dürr; Daniel Ertler; Udo Radius; Inorganic Chemistry 51 (2012) 3904–3909; doi:10.1021/ic300219w

data_4328725
_publ_contact_author_address
;Institute for Inorganic Chemistry
University of W\"urzburg
Am Hubland
D-97074 W\"urzburg
Germany
;
_publ_contact_author_email       u.radius@uni-wuerzburg.de
_publ_contact_author_name        'Prof. Dr. Udo Radius'
_publ_section_title
;
 Symmetrical P4 Cleavage at Cobalt: Characterization of Intermediates on
 the Way from P4 to Coordinated P2 Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3904
_journal_page_last               3909
_journal_paper_doi               10.1021/ic300219w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C29 H46 Co2 N2 P4'
_chemical_formula_weight         664.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.671(3)
_cell_length_b                   11.665(2)
_cell_length_c                   17.231(3)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.15
_cell_volume                     3174.2(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       rotation
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26958
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.7924
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0375P)^2^+14.6227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                5331
_reflns_number_total             5863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300219w_si_001_1.cif
_cod_data_source_block           compound4
_cod_database_code               4328725