(Tetrahydrofuran-κ<i>O)</i>bis(tri-<i>tert</i>-butoxysilanethiolato-κ^2^<i>O,S</i>)chromium(II)
Ciborska, Anna; Baranowska, Katarzyna; Wojnowski, Wiesław; Acta Crystallographica Section E 63 (2007) m1239–m1241; doi:10.1107/S160053680701402X

data_2213483
_publ_section_title
(Tetrahydrofuran-\k<i>O)</i>bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>O,S</i>)chromium(II)
_journal_coeditor_code           NG2241
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1239
_journal_page_last               m1241
_journal_paper_doi               10.1107/S160053680701402X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cr (C12 H27 O3 S Si)2 (C4 H8 O)]'
_chemical_formula_moiety         'C28 H62 Cr1 O7 S2 Si2'
_chemical_formula_sum            'C28 H62 Cr O7 S2 Si2'
_chemical_formula_weight         683.08
_chemical_name_systematic
;Tetrahydrofuran-\k<i>O</i>bis(tri-<i>tert</i>-butoxysilanethiolato-\k^2^<i>O,S</i>)
 chromium(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7343(3)
_cell_length_b                   17.8256(7)
_cell_length_c                   25.0266(9)
_cell_measurement_reflns_used    6219
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5313
_cell_measurement_theta_min      2.3271
_cell_volume                     3896.5(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED
;
_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      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4 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  0.0458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14433
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.94693
_exptl_absorpt_correction_T_min  0.84624
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction (2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.23747
_exptl_crystal_size_mid          0.16406
_exptl_crystal_size_min          0.03987
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+6.8158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                3135
_reflns_number_total             3400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng2241.cif
_cod_data_source_block           I
_cod_database_code               2213483
_cod_database_fobs_code          2213483