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_4348009
_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         'C12 H36 Cs N2 Na Si4, C7 H8'
_chemical_formula_sum            'C19 H44 Cs N2 Na Si4'
_chemical_formula_weight         568.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                106.202(4)
_cell_angle_beta                 93.447(4)
_cell_angle_gamma                114.110(5)
_cell_formula_units_Z            2
_cell_length_a                   11.4391(6)
_cell_length_b                   11.6765(6)
_cell_length_c                   12.9108(5)
_cell_measurement_reflns_used    6956
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.8840
_cell_measurement_theta_min      4.6000
_cell_volume                     1481.41(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14379
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_min         3.638
_exptl_absorpt_coefficient_mu    11.489
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.4078
_exptl_crystal_size_mid          0.3438
_exptl_crystal_size_min          0.0972
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.3194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5091
_reflns_number_total             5572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00839_si_002.cif
_cod_data_source_block           amao413ABSCORR
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H88 Cs2 N4 Na2 Si8'
_cod_original_formula_weight         1137.64
_cod_original_formula_moiety         'C38 H88 Cs2 N4 Na2 Si8'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1481.40(14)
_cod_database_code               4348009
_shelxl_version_number           2013-4
_shelx_res_checksum              70313
_shelx_hkl_checksum              86131