{2,2-Bis[(4<i>S</i>)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]propane}bis(<i>N</i>,<i>N</i>-dimethylformamide)copper(II) bis[hexafluoridoantimonate(V)]
Zeh, Julia; Möller, Melina; Strohmann, Carsten; Preut, Hans; Hiersemann, Martin; Acta Crystallographica Section E 66 (2010) m1688–; doi:10.1107/S1600536810048658

data_2228369
_publ_section_title
;
 {2,2-Bis[(4<i>S</i>)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-yl]propane}bis(<i>N</i>,<i>N</i>-dimethylformamide)copper(II)
 bis[hexafluoridoantimonate(V)]
;
_journal_coeditor_code           HB5747
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1688
_journal_paper_doi               10.1107/S1600536810048658
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C15 H26 N2 O2) (C3 H7 N O)2] [Sb F6]2'
_chemical_formula_moiety         'C21 H40 Cu N4 O4 2+, 2(F6 Sb -)'
_chemical_formula_sum            'C21 H40 Cu F12 N4 O4 Sb2'
_chemical_formula_weight         947.61
_chemical_name_systematic
;
{2,2-Bis[(4<i>S</i>)-4-isopropyl-4,5-dihydro-1,3-oxazol-2-
yl]propane}bis(<i>N</i>,<i>N</i>-dimethylformamide)copper(II)
bis[hexafluoridoantimonate(V)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7256(2)
_cell_length_b                   15.2444(3)
_cell_length_c                   23.2040(5)
_cell_measurement_reflns_used    18634
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1260
_cell_measurement_theta_min      2.2048
_cell_volume                     3440.25(12)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41873
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.519
_refine_ls_abs_structure_details 'Flack (1983), <b>3264</b> Friedel pairs'
_refine_ls_abs_structure_Flack   -0.008(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0104P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0373
_reflns_number_gt                6078
_reflns_number_total             7479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5747.cif
_cod_data_source_block           I
_cod_database_code               2228369
_cod_database_fobs_code          2228369