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_7029067
_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         'C38 H30 Br2 Cu N2 O2'
_chemical_formula_sum            'C38 H30 Br2 Cu N2 O2'
_chemical_formula_weight         770.00
_chemical_name_systematic
; 
\L-rac-Bis{(R)-N-1-(4-bromophenyl)ethyl-2-oxo-1-naphthaldiminato-\k^2^N,O}copper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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                 99.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.146(5)
_cell_length_b                   5.602(3)
_cell_length_c                   17.357(6)
_cell_measurement_reflns_used    1803
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.37
_cell_volume                     1550.2(11)
_computing_cell_refinement
;
APEX2 (Bruker, 2013), 
SAINT (Bruker, 2013)
;
_computing_data_collection       'GIS (Bruker)'
_computing_data_reduction
;
SAINT (Bruker, 2013), 
XPREP (Sheldrick, 2008)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17213
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.321
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.4357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.' 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0195P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                6041
_reflns_number_total             7353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52871e.txt
_cod_data_source_block           CuRLl4
_cod_original_cell_volume        1550.1(10)
_cod_database_code               7029067