Induced chirality-at-metal and diastereoselectivity at Δ/Λ-configured distorted square-planar copper complexes by enantiopure Schiff base ligands: combined circular dichroism, DFT and X-ray structural studies.
Enamullah, Mohammed; Uddin, A. K. M. Royhan; Pescitelli, Gennaro; Berardozzi, Roberto; Makhloufi, Gamall; Vasylyeva, Vera; Chamayou, Anne-Christine; Janiak, Christoph; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3313–3329; doi:10.1039/c3dt52871e

data_7029065
_publ_section_title
;
 Induced chirality-at-metal and diastereoselectivity at \D/\L-configured
 distorted square-planar copper complexes by enantiopure Schiff base
 ligands: combined circular dichroism, DFT and X-ray structural studies.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3313
_journal_page_last               3329
_journal_paper_doi               10.1039/c3dt52871e
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C40 H36 Cu N2 O4'
_chemical_formula_sum            'C40 H36 Cu N2 O4'
_chemical_formula_weight         672.25
_chemical_name_systematic
;
\D-\L-rac-Bis{(R)-N-1-(3-methoxyphenyl)ethyl-2-oxo-1-naphthaldiminato-
\k^2^N,O}copper(II)      
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                89.643(4)
_cell_angle_beta                 83.777(4)
_cell_angle_gamma                74.684(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4041(8)
_cell_length_b                   12.3307(9)
_cell_length_c                   13.4434(11)
_cell_measurement_reflns_used    9166
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.035
_cell_measurement_theta_min      2.29
_cell_volume                     1653.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39828
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.524
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 4783 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.016(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         18019
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.870
_reflns_number_gt                12625
_reflns_number_total             18019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52871e.txt
_cod_data_source_block           CuR14a
_cod_database_code               7029065
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2013-4