Switching on oxygen activation by cobalt complexes of pentadentate ligands.
Vad, Mads S.; Nielsen, Anne; Lennartson, Anders; Bond, Andrew D.; McGrady, John E.; McKenzie, Christine J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10698–10707; doi:10.1039/c1dt10594a

data_7016683
_publ_section_title
;
 Switching on oxygen activation by cobalt complexes of pentadentate
 ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10698
_journal_page_last               10707
_journal_paper_doi               10.1039/c1dt10594a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C27 H30 Co N5 O 2+, 2(Cl O4 -), 1.15(H2 O)'
_chemical_formula_sum            'C27 H31.7 Cl2 Co N5 O10.15'
_chemical_formula_weight         718.50
_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
_cell_angle_alpha                76.450(3)
_cell_angle_beta                 87.333(3)
_cell_angle_gamma                69.100(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6824(5)
_cell_length_b                   11.6313(7)
_cell_length_c                   15.8043(9)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.57
_cell_volume                     1448.32(15)
_computing_cell_refinement       'SAINT v.7.68a (Bruker, 2010)'
_computing_data_collection       'APEX2 v2010.1-2 (Bruker, 2010)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL v.6.12 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius X8APEX-II CCD'
_diffrn_measurement_method       '\w and \f 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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72725
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0285P)^2^+1.3930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                5087
_reflns_number_total             5661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10594a.txt
_cod_data_source_block           3
_cod_original_formula_sum        'C27 H31.70 Cl2 Co N5 O10.15'
_cod_database_code               7016683