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_7003265
_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 Cu F20 N4, C4 H8 O, 0.5(C4 H8 O)'
_chemical_formula_sum            'C42 H20 Cu F20 N4 O1.5'
_chemical_formula_weight         1048.16
_chemical_name_systematic
;
?
;
_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                 97.394(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   59.219(3)
_cell_length_b                   15.3696(8)
_cell_length_c                   8.5864(5)
_cell_measurement_reflns_used    19977
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      1.5
_cell_volume                     7750.1(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            39236
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0582P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4464
_reflns_number_total             6763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714974c.txt
_cod_data_source_block           no_4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C42 H20 Cu F20 N4 O1.50'
_cod_database_code               7003265