Low-Temperature Structure of Lithium Bis(trimethylsilyl)amide Etherate, {[LiO(CH~2~CH~3~)~2~][N(Si(CH~3~)~3~)~2~]}~2~
Boyle, Timothy J.; Scott, Brian L.; Acta Crystallographica Section C 54 (1998) IUC9800018–; doi:10.1107/S0108270198099697

data_2007273
_publ_section_title
;
 Low-Temperature Structure of Lithium Bis(trimethylsilyl)amide
 Etherate, {[LiO(CH~2~CH~3~)~2~][N(Si(CH~3~)~3~)~2~]}~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800018
_journal_paper_doi               10.1107/S0108270198099697
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Li2 (C6 H18 N Si2 )2 (C4 H10 O )2 ]'
_chemical_formula_sum            'C20 H56 Li2 N2 O2 Si4'
_chemical_formula_weight         482.91
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7390(10)
_cell_length_b                   9.7390(10)
_cell_length_c                   16.9210(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198
_cell_measurement_theta_max      13.55
_cell_measurement_theta_min      13.50
_cell_volume                     1604.9(3)
_computing_cell_refinement       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_collection       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_reduction        'XSCANS 2.10b (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL PC 4.2/360 (Siemens, 1990)'
_computing_publication_material  'SHELXTL PC 4.2/360 (Siemens, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198
_diffrn_measurement_device       'Siemens P4/PC'
_diffrn_measurement_method       '\w scans'
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1993
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    .999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.144
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.323
_refine_ls_goodness_of_fit_obs   1.326
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_restrained_S_obs      1.326
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_obs          .0358
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1063
_refine_ls_wR_factor_obs         .1022
_reflns_number_observed          1315
_reflns_number_total             1424
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qc0002.cif
_cod_data_source_block           xr162
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.0000P] 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^)+(0.0567P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007273
_cod_database_fobs_code          2007273