Unusual activation of H2 by reduced cobalt complexes supported by a PNP pincer ligand
Sergio S. Rozenel; Rosa Padilla; Clement Camp; John Arnold; Chem.Commun. 50 (2014) 2612–; doi:10.1039/c3cc46018e

data_7111895
_publ_section_title
;
 Unusual activation of H2 by reduced cobalt complexes supported by a PNP
 pincer ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              2612
_journal_paper_doi               10.1039/c3cc46018e
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C32 H72 Co2 N2 P4'
_chemical_formula_sum            'C32 H72 Co2 N2 P4'
_chemical_formula_weight         726.66
_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                108.791(3)
_cell_angle_beta                 95.504(2)
_cell_angle_gamma                102.746(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7022(16)
_cell_length_b                   12.226(2)
_cell_length_c                   17.863(3)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.31
_cell_volume                     1924.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ortep-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir-97
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w 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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0570P)^2^+0.4146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                4597
_reflns_number_total             7179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46018e.txt
_cod_data_source_block           (PNPCoH)2
_cod_original_cell_volume        1924.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111895