Monomeric and Dimeric Tetrahydrofuran Complexes of Barium Bis[bis(dimethyl-tert-butylsilyl)arsanide]
Matthias Westerhausen; Matthias H. Digeser; Jörg Knizek; Wolfgang Schwarz; Inorganic Chemistry 37 (1998) 619–623; doi:10.1021/ic9710770

data_4322656
_publ_section_title
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 Monomeric and Dimeric Tetrahydrofuran Complexes of Barium
 Bis[bis(dimethyl-tert-butylsilyl)arsanide]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              619
_journal_page_last               623
_journal_paper_doi               10.1021/ic9710770
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         (thf)4Ba[As(SiMe2t-Bu)2]2
_chemical_formula_sum            'C40 H92 As2 Ba O4 Si4'
_chemical_formula_weight         1036.68
_chemical_melting_point          352(4)
_chemical_name_systematic
; 
 Tetrakis(tetrahydrofuran)barium bis[bis(dimethyl-tert.-butylsilyl)arsanide] 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.71(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.818(7)
_cell_length_b                   11.374(3)
_cell_length_c                   24.459(7)
_cell_measurement_temperature    293(2)
_cell_volume                     5502(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       P4
_diffrn_measurement_method       'omega scan'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10532
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        <10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.034
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.111
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         0.494
_refine_ls_shift/esd_mean        0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+9.4375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1275
_refine_ls_wR_factor_obs         0.1137
_reflns_number_observed          4445
_reflns_number_total             5410
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9710770_1.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+9.4375P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+9.4375P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5501.6(31)
_cod_database_code               4322656