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_7119936
_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         '4(C37 H41 Co N8 O), 4(F6 P), C4 H8 O'
_chemical_formula_sum            'C152 H172 Co4 F24 N32 O5 P4'
_chemical_formula_weight         3342.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.821(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   71.25(3)
_cell_length_b                   10.283(4)
_cell_length_c                   20.132(8)
_cell_measurement_reflns_used    1847
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.1508
_cell_measurement_theta_min      6.5115
_cell_volume                     14743(10)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       84
_diffrn_reflns_limit_h_min       -84
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57304
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6928
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         12999
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0402P)^2^+85.1373P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                9447
_reflns_number_total             12999
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c7cc02239e2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7119936
_shelxl_version_number           2014/6
_shelx_res_checksum              29882