Host–guest chemistry of a chiral Schiff base copper(ii) complex: can chiral information be transferred to the guest cation?
Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.; CrystEngComm 12 (2010) 1764–; doi:10.1039/b922929a

data_7212241
_publ_section_title
;
 Host--guest chemistry of a chiral Schiff base copper(ii) complex: can
 chiral information be transferred to the guest cation?
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1764
_journal_paper_doi               10.1039/b922929a
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H28 Cu N2 O4'
_chemical_formula_sum            'C24 H28 Cu N2 O4'
_chemical_formula_weight         472.04
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-05-26
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3209(4)
_cell_length_b                   20.8764(4)
_cell_length_c                   6.7682(2)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    123
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2164.78(9)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            84063
_diffrn_reflns_theta_full        35.869
_diffrn_reflns_theta_max         35.869
_diffrn_reflns_theta_min         1.649
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details 'Flack (1983), 2233 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.003185
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.215 0.265 0.134 0.387E-01 0.107E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0311
_refine_ls_wR_factor_gt          0.0240
_refine_ls_wR_factor_ref         0.0231
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                4839
_reflns_number_total             5070
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.35
_oxford_diffrn_Wilson_scale      100.01
_oxford_refine_ls_r_factor_ref   0.0218
_oxford_refine_ls_scale          0.10755(9)
_oxford_reflns_number_all        5061
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'gq67_123k_0ma in C222(1)'
_cod_data_source_file            b922929a.txt
_cod_data_source_block           gq67_123k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2 2 21 '
_cod_original_formula_sum        'C24 H28 Cu1 N2 O4'
_cod_database_code               7212241