Bis(di-<i>n</i>-propylamine-κ<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-κ<i>S</i>)chromium(II)
Ciborska, Anna; Baranowska, Katarzyna; Wojnowski, Wiesław; Acta Crystallographica Section E 64 (2008) m46–m46; doi:10.1107/S1600536807050283

data_2217212
_publ_section_title
Bis(di-<i>n</i>-propylamine-\k<i>N</i>)bis(tri-<i>tert</i>-butoxysilanethiolato-\k<i>S</i>)chromium(II)
_journal_coeditor_code           NG2337
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m46
_journal_page_last               m46
_journal_paper_doi               10.1107/S1600536807050283
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cr (C12 H27 O3 S Si)2 (C6 H15 N)2]'
_chemical_formula_moiety         'C36 H84 Cr N2 O6 S2 Si2'
_chemical_formula_sum            'C36 H84 Cr N2 O6 S2 Si2'
_chemical_formula_weight         813.35
_chemical_name_systematic
;
Bis(di-<i>n</i>-propylamine-\k<i>N</i>)bis(tri-<i>tert</i>-
butoxysilanethiolato-\k<i>S</i>)chromium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 93.296(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3573(8)
_cell_length_b                   15.6328(12)
_cell_length_c                   16.4333(12)
_cell_measurement_reflns_used    8752
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5024
_cell_measurement_theta_min      2.8487
_cell_volume                     2399.9(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      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4 CCD'
_diffrn_measurement_method       '\w (0.75\% width)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15205
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.217
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+4.3543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                3916
_reflns_number_total             4230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2337.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217212
_cod_database_fobs_code          2217212