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_4328727
_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_moiety         'C38 H62 Co2 N4 P4'
_chemical_formula_sum            'C38 H62 Co2 N4 P4'
_chemical_formula_weight         816.66
_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                101.841(8)
_cell_angle_beta                 91.660(7)
_cell_angle_gamma                105.228(7)
_cell_formula_units_Z            2
_cell_length_a                   10.507(7)
_cell_length_b                   13.924(9)
_cell_length_c                   17.651(12)
_cell_measurement_reflns_used    8141
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.16
_cell_volume                     2429(3)
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_collection       'Smart-NT v. 5.63'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9617
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0606P)^2^+0.3573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                7944
_reflns_number_total             9617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300219w_si_001_3.cif
_cod_data_source_block           compound3
_cod_database_code               4328727