Enantiomeric bis(μ-<i>N</i>,<i>N</i>'-hexamethylenedisalicylaldiminato)dicopper(II) complexes
Friščić, Tomislav; Lough, Alan J.; Ferguson, George; Kaitner, Branko; Acta Crystallographica Section C 58 (2002) m313–m315; doi:10.1107/S0108270102006297

data_2012724
_publ_section_title
;
 Enantiomeric
 bis(\m-<i>N</i>,<i>N</i>'-hexamethylenedisalicylaldiminato)dicopper(II)
 complexes
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m313
_journal_page_last               m315
_journal_paper_doi               10.1107/S0108270102006297
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu2 (C20 H22 N2 O2)2]'
_chemical_formula_moiety         'C40 H44 Cu2 N4 O4'
_chemical_formula_sum            'C40 H44 Cu2 N4 O4'
_chemical_formula_weight         771.81
_chemical_name_systematic
;
bis{\m-2,2'-[hexane-1,6-diylbis(nitrilomethylidyne)]diphenolato-
1:2\k^4^O,N:N',O'}dicopper(II)
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2963(2)
_cell_length_b                   13.2963(2)
_cell_length_c                   20.6366(5)
_cell_measurement_reflns_used    4153
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.93
_cell_volume                     3648.38(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2002)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.078
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20156
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details 'Flack (1983), 3489 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7755
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                5429
_reflns_number_total             7755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1547.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P41
_cod_database_code               2012724
_cod_database_fobs_code          2012724