(1,2-Dimethoxyethane-κ<i>O</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-κ^2^<i>O</i>,<i>S</i>)chromium(II)
Ciborska, Anna; Baranowska, Katarzyna; Wojnowski, Wiesław; Acta Crystallographica Section E 63 (2007) m2972–m2972; doi:10.1107/S1600536807055614

data_2216680
_publ_section_title
(1,2-Dimethoxyethane-\k<i>O</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>O</i>,<i>S</i>)chromium(II)
_journal_coeditor_code           NG2360
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2972
_journal_page_last               m2972
_journal_paper_doi               10.1107/S1600536807055614
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cr (C4 H10 O2) (C12 H27 O3 S Si)2]'
_chemical_formula_moiety         'C28 H64 Cr O8 S2 Si2'
_chemical_formula_sum            'C28 H64 Cr O8 S2 Si2'
_chemical_formula_weight         701.09
_chemical_name_systematic
;
(1,2-Dimethoxyethane-\kO)bis(tri-<i>tert</i>-butoxysilanethiolato-
\k^2^O,S)chromium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.828(4)
_cell_angle_beta                 84.745(4)
_cell_angle_gamma                88.372(3)
_cell_formula_units_Z            4
_cell_length_a                   8.6809(3)
_cell_length_b                   21.3180(9)
_cell_length_c                   21.7316(10)
_cell_measurement_reflns_used    32370
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4598
_cell_measurement_theta_min      2.0772
_cell_volume                     4000.6(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM4 CCD'
_diffrn_measurement_method       '\w scans, 0.75 deg width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27543
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.205
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         14104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0584P)^2^+1.4202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                12702
_reflns_number_total             14104
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2360.cif
_cod_data_source_block           I
_cod_database_code               2216680
_cod_database_fobs_code          2216680