#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007273.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2007273 loop_ _publ_author_name 'Boyle, Timothy J.' 'Scott, Brian L.' _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 ; 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 ; _cod_database_code 2007273 _cod_database_fobs_code 2007273 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 .0416(4) .0389(3) .0259(3) -.0055(3) -.0019(3) -.0029(3) O1 .0515(9) .0515(9) .0309(10) .0099(11) -.0020(8) -.0020(8) N1 .0388(14) .0356(14) .0233(12) -.0045(10) .000 .000 Li1 .043(2) .043(2) .035(3) .004(2) -.002(2) -.002(2) C1 .047(2) .058(2) .056(2) -.0072(12) -.0098(13) -.0070(13) C2 .061(2) .056(2) .0369(13) -.0069(13) .0017(12) -.0138(12) C3 .072(2) .0413(14) .0472(14) -.0130(12) -.0004(14) .0016(12) C4 .062(2) .065(2) .0430(13) .0088(14) .0067(13) -.0046(14) C5 .066(2) .138(4) .079(2) -.001(2) .014(2) -.014(3) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Si1 .91820(6) .37091(6) .10507(4) .0355(2) Uani d . 1 . Si O1 1.2298(2) .2702(2) .2500 .0446(6) Uani d S 1 . O N1 1.0000 .5000 .15387(14) .0326(6) Uani d S 1 . N Li1 1.0891(4) .4109(4) .2500 .0402(13) Uani d S 1 . Li C1 .7372(3) .4175(3) .0769(2) .0538(7) Uani d . 1 . C H1A .6887(3) .4490(3) .1229(2) .081 Uiso calc R 1 . H H1B .6917(3) .3382(3) .0556(2) .081 Uiso calc R 1 . H H1C .7388(3) .4890(3) .0379(2) .081 Uiso calc R 1 . H C2 1.0041(3) .3109(3) .01151(15) .0512(7) Uani d . 1 . C H2A 1.0974(3) .2857(3) .02274(15) .077 Uiso calc R 1 . H H2B 1.0029(3) .3835(3) -.02681(15) .077 Uiso calc R 1 . H H2C .9558(3) .2327(3) -.00907(15) .077 Uiso calc R 1 . H C3 .9048(3) .2108(3) .1675(2) .0534(7) Uani d . 1 . C H3A .9950(3) .1824(3) .1836(2) .080 Uiso calc R 1 . H H3B .8625(3) .1389(3) .1373(2) .080 Uiso calc R 1 . H H3C .8501(3) .2297(3) .2134(2) .080 Uiso calc R 1 . H C4 1.2933(3) .2227(3) .17892(15) .0568(7) Uani d . 1 . C H4A 1.2528(3) .2706(3) .13441(15) .068 Uiso calc R 1 . H H4B 1.2735(3) .1257(3) .17267(15) .068 Uiso calc R 1 . H C5 1.4452(4) .2428(5) .1767(3) .0947(14) Uani d . 1 . C H5A 1.4808(4) .2087(5) .1276(3) .142 Uiso calc R 1 . H H5B 1.4867(4) .1937(5) .2198(3) .142 Uiso calc R 1 . H H5C 1.4659(4) .3388(5) .1815(3) .142 Uiso calc R 1 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Si1 C1 . . 112.53(10) yes N1 Si1 C2 . . 115.42(11) ? C1 Si1 C2 . . 106.15(13) ? N1 Si1 C3 . . 111.77(11) ? C1 Si1 C3 . . 106.03(14) ? C2 Si1 C3 . . 104.15(14) ? C4 O1 C4 . 8_665 115.3(3) yes C4 O1 Li1 . . 122.35(14) yes Si1 N1 Si1 . 2_765 121.96(15) ? Si1 N1 Li1 . 2_765 120.17(5) ? Si1 N1 Li1 . . 105.79(7) yes Li1 N1 Li1 2_765 . 74.0(3) yes O1 Li1 N1 . . 127.02(14) yes N1 Li1 N1 7_545 . 106.0(3) yes O1 C4 C5 . . 114.0(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Si1 N1 . 1.7020(13) yes Si1 C1 . 1.882(3) ? Si1 C2 . 1.884(3) ? Si1 C3 . 1.888(3) ? Si1 Li1 . 2.989(2) ? O1 C4 . 1.430(3) ? O1 Li1 . 1.938(6) yes N1 Li1 . 2.037(4) yes Li1 Li1 2_765 2.454(12) yes N1 N1 7_545 3.253(4) yes C4 C5 . 1.493(5) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139056017