Jahn-Teller effects on π-stacking and stereoselectivity in the phenylethaniminopyridine tris-chelates Cu(NN')(3)(2+).
Howson, Suzanne E.; Chmel, Nikola P.; Clarkson, Guy J.; Deeth, Robert J.; Simpson, Daniel H.; Scott, Peter; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4477–4483; doi:10.1039/c2dt12378a

data_7018730
_publ_section_title
;
 Jahn-Teller effects on \p-stacking and stereoselectivity in the
 phenylethaniminopyridine tris-chelates Cu(NN')(3)(2+).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4477
_journal_page_last               4483
_journal_paper_doi               10.1039/c2dt12378a
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C67 H65 Cl2 Cu F3 N6 O13'
_chemical_formula_weight         1353.69
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 105.224(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5499(10)
_cell_length_b                   14.8223(8)
_cell_length_c                   19.2382(18)
_cell_measurement_reflns_used    6756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.08
_cell_measurement_theta_min      3.81
_cell_volume                     3177.9(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33966
_diffrn_reflns_theta_full        71.23
_diffrn_reflns_theta_max         71.23
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 5379 Friedel pairs'
_refine_ls_abs_structure_Flack   0.024(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         11747
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                9376
_reflns_number_total             11747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12378a.txt
_cod_data_source_block           ds3
_cod_original_cell_volume        3177.9(4)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7018730