Solvation-Induced Helicity Inversion of Pseudotetrahedral Chiral Copper(II) Complexes.
Chamayou, Anne-Christine; Makhloufi, Gamall; Nafie, Laurence A.; Janiak, Christoph; Lüdeke, Steffen; Inorganic chemistry 54 (2015) 2193–; doi:10.1021/ic502661u

data_4342454
_publ_section_title
;
 Solvation-Induced Helicity Inversion of Pseudotetrahedral Chiral
 Copper(II) Complexes.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2193
_journal_paper_doi               10.1021/ic502661u
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C60 H52 Br4 Cu2 N4 O4'
_chemical_formula_sum            'C60 H52 Br4 Cu2 N4 O4'
_chemical_formula_weight         1339.77
_chemical_name_systematic
;
\L-Bis{(S)-N-(1-(4-bromophenyl)ethyl)salicylaldiminato-
\k^2^N,O}copper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.797(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.442(3)
_cell_length_b                   11.4723(12)
_cell_length_c                   9.9846(10)
_cell_measurement_reflns_used    8477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.160
_cell_measurement_theta_min      2.197
_cell_volume                     2705.9(5)
_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-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16276
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.332
_diffrn_reflns_theta_min         1.724
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.791
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., 
Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 2978 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.006(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                6741
_reflns_number_total             7290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502661u_si_002.cif
_cod_data_source_block           mo_GM_Chamayou_1Messung_0m
_cod_depositor_comments
'Adding full bibliography for 4342448--4342455.cif.'
_cod_database_code               4342454
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.819
_shelxl_version_number           2013-4
_shelx_res_checksum              84930
_shelx_hkl_checksum              32853