Structural Studies of Cesium, Lithium/Cesium, and Sodium/Cesium Bis(trimethylsilyl)amide (HMDS) Complexes.
Ojeda-Amador, Ana I; Martínez-Martínez, Antonio J; Kennedy, Alan R.; O'Hara, Charles T; Inorganic chemistry 55 (2016) 5719–5728; doi:10.1021/acs.inorgchem.6b00839

data_4348011
_publ_section_title
;
 Structural Studies of Cesium, Lithium/Cesium, and Sodium/Cesium
 Bis(trimethylsilyl)amide (HMDS) Complexes.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5719
_journal_page_last               5728
_journal_paper_doi               10.1021/acs.inorgchem.6b00839
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C24 H68 Cs2 N6 Si4'
_chemical_formula_sum            'C24 H68 Cs2 N6 Si4'
_chemical_formula_weight         819.02
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_cell_angle_beta                 95.346(2)
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_cell_length_c                   20.8394(5)
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       27
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.109
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
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_refine_diff_density_max         0.443
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_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5143
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0134P)^2^+6.2208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4677
_reflns_number_total             5143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00839_si_002.cif
_cod_data_source_block           amao334
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348011
_shelxl_version_number           2013-4
_shelx_res_checksum              77856
_shelx_hkl_checksum              4620