#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2103960.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_2103960 loop_ _publ_author_name 'Palacios, El\'ias' 'Burriel, Ram\'on' 'Ferloni, Paolo' _publ_section_title ; The phases of [(CH~3~)~4~N](ClO~4~) at low temperature ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 625 _journal_page_last 633 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac '(C H3)4 N Cl O4' _chemical_formula_moiety 'C4 H12 N Cl O4' _chemical_formula_structural '(C H3)4 N Cl O4' _chemical_formula_sum 'C4 H12 Cl N O4' _chemical_formula_weight 173.60 _chemical_name_systematic ; tetramethylammonium perchlorate ; _space_group_IT_number 18 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 11.639(3) _cell_length_b 11.798(3) _cell_length_c 5.7790(13) _cell_measurement_temperature 100.0(10) _cell_volume 793.6(3) _computing_cell_refinement ' FULLPROF (Rodriguez-Carvajal et. al 1987)' _computing_data_collection 'Rigaku IUSA 2.8' _computing_data_reduction FULLPROF _computing_structure_refinement FULLPROF _computing_structure_solution none _diffrn_ambient_temperature 100.0(10) _diffrn_measurement_device_type 'Dmax Rigaku diffractometer' _diffrn_radiation_monochromator graphite _exptl_crystal_density_diffrn 1.453(4) _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 368 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.40 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type fullcycle _refine_ls_number_parameters 34 _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Inet _refine_ls_weighting_scheme sigma _[local]_cod_data_source_file bs0018.cif _[local]_cod_data_source_block IV _[local]_cod_cif_authors_sg_H-M 'P 2~1~ 2~1~ 2' _cod_database_code 2103960 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, z' 3 'x+1/2, -y+1/2, -z' 4 '-x+1/2, y+1/2, -z' 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_occupancy _atom_site_type_symbol Cl 0.236(5) 0.2527(18) 0.0672(7) 0.036(4) Uiso 1 Cl O1 0.25055 0.2520 -0.1835 0.040(4) Uiso 1 O O2 0.1141 0.2447 0.1234 0.040(4) Uiso 1 O O3 0.2969 0.1563 0.1672 0.0406(4) Uiso 1 O O4 0.2827 0.3577 0.1617 0.040(4) Uiso 1 O N1 0 0 0.486(15) 0.000 Uiso 1 N N2 0.5 0 0.496(9) 0.000 Uiso 1 N C1 0.0812 0.5672 0.3422 0.000 Uiso 1 C C2 0.0808 -0.0616 0.3251 0.000 Uiso 1 C C3 0.0624 0.0797 0.6478 0.000 Uiso 1 C C4 -0.0812 0.4328 0.3422 0.000 Uiso 1 C H1 0.1333 0.6103 0.4452 0 Uiso 1 H H2 0.1246 0.5128 0.2454 0 Uiso 1 H H3 0.0345 0.6189 0.2454 0 Uiso 1 H H4 -0.0913 -0.1455 0.4384 0 Uiso 1 H H5 0.0052 -0.1235 0.2385 0 Uiso 1 H H6 -0.1142 -0.0509 0.2385 0 Uiso 1 H H7 0.1064 0.1358 0.5343 0 Uiso 1 H H8 0.1190 0.0387 0.7341 0 Uiso 1 H H9 0.0080 0.1234 0.7341 0 Uiso 1 H H10 0.1118 0.3685 0.4452 0 Uiso 1 H H11 0.1300 0.4660 0.2454 0 Uiso 1 H H12 0.0114 0.3770 0.2454 0 Uiso 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' Cl Cl 0.1484 0.1585 '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' loop_ _diffrn_radiation_type _diffrn_radiation_wavelength CuK\a~1~ 1.54056 CuK\a~2~ 1.54439 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O1 Cl O2 109.47 no O1 Cl O3 109.47 no O1 Cl O4 109.47 no O2 Cl O3 109.47 no O2 Cl O4 109.47 no O3 Cl O4 109.47 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N1 C2 1.5105(2) yes N1 C3 1.5105(2) no N2 C1 1.5105(2) no N2 C4 1.5105(2) no Cl O1 1.45860(10) yes Cl O2 1.45860(10) no Cl O3 1.45860(10) no Cl O4 1.45860(10) no