A macrocyclic ‛Co0’ complex: the relevance of ligand non-innocence to reactivity
Kaspar, Manuel; Altmann, Philipp Johannes; Pöthig, Alexander; Sproules, Stephen; Hess, Corinna R.; Chem. Commun.  (2017) –; doi:10.1039/C7CC02239E

data_7119937
_publ_section_title
;
 A macrocyclic &#x201B;Co0&#x2019; complex: the relevance of ligand
 non-innocence to reactivity
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02239E
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C74 H86 Co2 N16 Na2 O2'
_chemical_formula_sum            'C74 H86 Co2 N16 Na2 O2'
_chemical_formula_weight         1395.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-03-22 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.336(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6857(8)
_cell_length_b                   14.0773(10)
_cell_length_c                   21.3596(13)
_cell_measurement_reflns_used    9499
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.7499
_cell_measurement_theta_min      2.1771
_cell_volume                     3763.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            116385
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6647
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0601P)^2^+13.8126P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                5650
_reflns_number_total             6647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7cc02239e2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7119937
_shelx_res_checksum              63704
_shelx_fab_checksum              77473