data_2002996 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1999 _journal_volume B55 _journal_page_first 517 _journal_page_last 524 _publ_section_title ; Crystal structure determination of lithium chloroacetate, lithium bromoacetate and lithium iodoacetate by powder diffraction ; loop_ _publ_author_name 'Ehrenberg, Helmut' 'Hasse, Bernd' 'Schwarz, Karsten' 'Epple, Matthias' _chemical_name_systematic 'chloroacetic acid, lithium salt' _chemical_name_common 'lithium chloroacetate' _chemical_formula_moiety ? _chemical_formula_sum 'C2 H2 Cl Li O2' _chemical_formula_structural Cl-CH2-COOLi _chemical_formula_analytical ? _chemical_formula_weight 100.43 _chemical_melting_point 483.7 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y+1/2, z+1/2' _cell_length_a 9.3882(9) _cell_length_b 4.8452(4) _cell_length_c 9.0119(7) _cell_angle_alpha 90 _cell_angle_beta 94.330(5) _cell_angle_gamma 90 _cell_volume 408.76(6) _cell_formula_units_Z 4 _cell_measurement_temperature 298 loop_ _publ_author_name 'Ehrenberg, Helmut' 'Hasse, Bernd' 'Schwarz, Karsten' 'Epple, Matthias' _chemical_name_systematic 'bromoacetic acid, lithium salt' _chemical_name_common 'lithium bromoacetat' _chemical_formula_moiety ? _chemical_formula_sum 'C2 H2 Br Li O2' _chemical_formula_structural Br-CH2-COOLi _chemical_formula_analytical ? _chemical_formula_weight 144.88 _chemical_melting_point 478.5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y+1/2, z+1/2' _cell_length_a 9.7165(11) _cell_length_b 4.8610(6) _cell_length_c 9.0228(11) _cell_angle_alpha 90 _cell_angle_beta 93.946(5) _cell_angle_gamma 90 _cell_volume 425.15(9) _cell_formula_units_Z 4 _cell_measurement_temperature 298 loop_ _publ_author_name 'Ehrenberg, Helmut' 'Hasse, Bernd' 'Schwarz, Karsten' 'Epple, Matthias' _chemical_name_systematic 'iodoacetic acid, lithium salt' _chemical_name_common 'lithium iodoacetate' _chemical_formula_moiety ? _chemical_formula_sum 'C2 H2 I Li O(2)' _chemical_formula_structural I-CH2-COOLi _chemical_formula_analytical ? _chemical_formula_weight 191.88 _chemical_melting_point 530.2 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y+1/2, z+1/2' _cell_length_a 10.1812(10) _cell_length_b 4.8922(8) _cell_length_c 9.0468(10) _cell_angle_alpha 90 _cell_angle_beta 93.251(5) _cell_angle_gamma 90 _cell_volume 449.89(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298 loop_ _publ_author_name 'Malchus, Michael' 'Jansen, Martin' _chemical_name_systematic ; Tetramethylammonium Sulfate ; _chemical_formula_moiety '2 (C4 H12 N +) (S O4 2-)' _chemical_formula_sum 'C8 H24 N2 O4 S' _chemical_formula_weight 244.35 _chemical_melting_point 'decomposition at 565 K' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4~2~/n m c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, y+1/2, -z+1/2' '-x+1/2, -y+1/2, -z+1/2' '-x, y, z' 'x, -y, z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y, x, -z' 'y, -x, -z' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' 'y, x, -z' '-y, -x, -z' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' _cell_length_a 7.5355(9) _cell_length_b 7.5355(9) _cell_length_c 10.9910(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 624.11(14) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 4.6 _cell_measurement_theta_max 14.4 _cell_measurement_temperature 223(2) _exptl_crystal_description 'tetragonal bipyramid' _exptl_crystal_colour colorless _exptl_crystal_size_max .19 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .15 _exptl_crystal_density_diffrn 1.300 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 268 _exptl_absorpt_coefficient_mu .259 _exptl_absorpt_correction_type none _diffrn_ambient_temperature 223(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71070 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w _diffrn_reflns_number 1532 _diffrn_reflns_av_R_equivalents .0541 _diffrn_reflns_av_sigmaI/netI .0296 _diffrn_reflns_theta_min 3.28 _diffrn_reflns_theta_max 22.92 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_standards_number 2 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _reflns_number_total 239 _reflns_number_observed 219 _reflns_observed_criterion I>2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all .0407 _refine_ls_R_factor_obs .0364 _refine_ls_wR_factor_all .0921 _refine_ls_wR_factor_obs .0888 _refine_ls_goodness_of_fit_all 1.174 _refine_ls_goodness_of_fit_obs 1.194 _refine_ls_restrained_S_all 1.174 _refine_ls_restrained_S_obs 1.194 _refine_ls_number_reflns 239 _refine_ls_number_parameters 39 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_weighting_scheme 'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.3184P], where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/esd_max <0.001 _refine_ls_shift/esd_mean .000 _refine_diff_density_max .219 _refine_diff_density_min -.209 _refine_ls_extinction_method none _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -10(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 S1 .0 .0 .0 .0152(6) Uani d S 1 . S O1 .0 .1582(3) .0768(2) .0398(8) Uani d S 1 . O N1 .5000 .0 .1938(3) .0186(9) Uani d S 1 . N C1 .6621(4) .0 .2722(3) .0226(8) Uani d S 1 . C C2 .5000 .1626(4) .1155(3) .0290(9) Uani d S 1 . C H1 .653(3) -.103(3) .3239(15) .024(6) Uiso d . 1 . H H2 .763(5) .0 .219(3) .033(9) Uiso d S 1 . H H3 .401(3) .162(3) .0667(15) .033(6) Uiso d . 1 . H H4 .5000 .258(4) .169(3) .017(8) Uiso d S 1 . H 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 S1 .0126(6) .0126(6) .0204(10) .000 .000 .000 O1 .0522(15) .0232(13) .044(2) .000 .000 -.0146(11) N1 .015(2) .021(2) .020(2) .000 .000 .000 C1 .017(2) .026(2) .025(2) .000 -.0019(15) .000 C2 .028(2) .027(2) .032(2) .000 .000 .009(2)