Redox chemistry of copper complexes with various salen type ligands
Katharina Butsch; Thomas Gunther; Axel Klein; Kathrin Stirnat; Albrecht Berkessel; Jorg Neudorfl; Inorganica Chimica Acta 393 (2012) 237–246; doi:

data_1512739
_publ_section_title
;
 Redox chemistry of copper complexes with various salen type ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              237
_journal_page_last               246
_journal_volume                  393
_journal_year                    2012
_chemical_formula_sum            'C22 H20 Cu F4 N2 O2'
_chemical_formula_weight         483.94
_chemical_name_common            '[(Me2salF4)Cu]'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.063(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   19.090(3)
_cell_length_b                   16.624(3)
_cell_length_c                   11.3624(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3538.9(10)
_computing_cell_refinement       'X-AREA (STOE & Cie 2001)'
_computing_data_collection       'X-AREA (STOE & Cie 2001)'
_computing_data_reduction        'X-RED (STOE & Cie 2001)'
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'w 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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.2106
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23671
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.976
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.103
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.610
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.610
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.717
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                2646
_reflns_number_total             7921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-237-246-3.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1512739