{2,2-Bis[(4<i>S</i>)-4-<i>tert</i>-butyl-4,5-dihydro-1,3-oxazol-2-yl]propane}bis(<i>N</i>,<i>N</i>-dimethylformamide)copper(II) bis(hexafluoridoantimonate)
Rehbein, Julia; Schürmann, Markus; Preut, Hans; Hiersemann, Martin; Acta Crystallographica Section E 65 (2009) m737–; doi:10.1107/S1600536809020364

data_2222311
_publ_section_title
;{2,2-Bis[(4<i>S</i>)-4-<i>tert</i>-butyl-4,5-dihydro-1,3-oxazol-2-yl]propane}bis(<i>N</i>,<i>N</i>-dimethylformamide)copper(II)
 bis(hexafluoridoantimonate)
;
_journal_coeditor_code           HB2975
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m737
_journal_paper_doi               10.1107/S1600536809020364
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C17 H30 N2 O2) (C3 H7 N O)2] [Sb F6]2'
_chemical_formula_moiety         'C23 H44 Cu N4 O4 2+ , 2F6 Sb -'
_chemical_formula_sum            'C23 H44 Cu F12 N4 O4 Sb2'
_chemical_formula_weight         975.66
_chemical_name_systematic
;
{2,2-Bis[(4<i>S</i>)-4-<i>tert</i>-butyl-4,5-dihydro-1,3-oxazol-2-
yl]propane}bis(<i>N</i>,<i>N</i>-dimethylformamide)copper(II)
bis(hexafluoridoantimonate)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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                 92.570(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1550(5)
_cell_length_b                   13.6852(8)
_cell_length_c                   14.5359(8)
_cell_measurement_reflns_used    3964
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.05
_cell_volume                     1819.34(18)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.1260
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10322
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.671
_refine_ls_abs_structure_details 'Flack (1983), 2689 Friedel pairs'
_refine_ls_abs_structure_Flack   0.015(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6226
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0061P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                4042
_reflns_number_total             6226
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2975.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2222311
_cod_database_fobs_code          2222311