A series of metal complexes with the non-innocent N,N′-bis(pentafluorophenyl)-o-phenylenediamido ligand: twisted geometry for tuning the electronic structure
Khusniyarov, Marat M.; Harms, Klaus; Burghaus, Olaf; Sundermeyer, Jörg; Sarkar, Biprajit; Kaim, Wolfgang; van Slageren, Joris; Duboc, Carole; Fiedler, Jan; Dalton Transactions  (2008) 1355–1365; doi:10.1039/b714974c

data_7003264
_publ_section_title
;
 A series of metal complexes with the non-innocent
 N,N&#x2032;-bis(pentafluorophenyl)-o-phenylenediamido ligand: twisted
 geometry for tuning the electronic structure
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1355
_journal_page_last               1365
_journal_paper_doi               10.1039/b714974c
_journal_year                    2008
_chemical_formula_moiety         'C36 H8 Co F20 N4, C4 H8 O, 0.5(C4 H8 O)'
_chemical_formula_sum            'C42 H20 Co F20 N4 O1.5'
_chemical_formula_weight         1043.55
_chemical_name_systematic
;
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;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.952(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   59.292(3)
_cell_length_b                   15.3580(4)
_cell_length_c                   8.6688(3)
_cell_measurement_reflns_used    33737
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.3
_cell_volume                     7818.0(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND 3.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  IPDS-II
_diffrn_measurement_method       '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  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            48108
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.2798
_exptl_absorpt_correction_T_min  0.8324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00181(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         6890
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0981P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                4714
_reflns_number_total             6890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714974c.txt
_cod_data_source_block           no_3
_cod_original_cell_volume        7817.9(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C42 H20 Co F20 N4 O1.50'
_cod_database_code               7003264