#------------------------------------------------------------------------------
#$Date: 2017-10-13 07:28:26 +0200 (vie 13 de oct de 2017) $
#$Revision: 201972 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/39/2103959.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_2103959
loop_
_publ_author_name
'Palacios, Elías'
'Burriel, Ramón'
'Ferloni, Paolo'
_publ_section_title
;
 The phases of [(CH₃)₄N](ClO₄) at low temperature
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              625
_journal_page_last               633
_journal_paper_doi               10.1107/S0108768103019013
_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                   11.566(2)
_cell_length_b                   11.806(2)
_cell_length_c                   5.7292(11)
_cell_measurement_temperature    30.0(10)
_cell_volume                     782.3(2)
_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      30.0(10)
_diffrn_measurement_device_type  'Dmax Rigaku diffractometer'
_diffrn_radiation_monochromator  graphite
_exptl_crystal_density_diffrn    1.474(4)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.49
_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
_cod_data_source_file            bs0018.cif
_cod_data_source_block           III
_cod_original_cell_volume        782.3(3)
_cod_original_sg_symbol_H-M      'P 2~1~ 2~1~ 2'
_cod_database_code               2103959
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 0.2353(4) 0.2471(16) 0.0680(7) 0.027(3) Uiso 1 Cl
O1 0.2497 0.2464 -0.1847 0.026(4) Uiso 1 O
O2 0.1127 0.2403 0.1249 0.026(4) Uiso 1 O
O3 0.2955 0.1503 0.1686 0.026(4) Uiso 1 O
O4 0.2832 0.3515 0.1632 0.026(4) Uiso 1 O
N1 0 0 0.482(14) 0 Uiso 1 N
N2 0 0.5 0.484(14) 0 Uiso 1 N
C1 0.0828 0.5663 0.3347 0 Uiso 1 C
C2 0.0809 -0.0620 0.3220 0 Uiso 1 C
C3 0.06380 0.0800 0.6404 0 Uiso 1 C
C4 -0.0828 0.4338 0.3347 0 Uiso 1 C
H1 0.1356 0.6085 0.4352 0 Uiso 1 H
H2 0.1256 0.5112 0.2337 0 Uiso 1 H
H3 0.0362 0.6183 0.2337 0 Uiso 1 H
H4 -0.0927 -0.1455 0.4339 0 Uiso 1 H
H5 0.0046 -0.1235 0.2324 0 Uiso 1 H
H6 -0.1152 -0.0502 0.2324 0 Uiso 1 H
H7 0.1078 0.1351 0.5307 0 Uiso 1 H
H8 0.1200 0.0381 0.7322 0 Uiso 1 H
H9 0.0087 0.1232 0.7322 0 Uiso 1 H
H10 0.1108 0.3672 0.4352 0 Uiso 1 H
H11 0.1208 0.4645 0.2337 0 Uiso 1 H
H12 0.0114 0.3770 0.2337 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 1.5018(2) yes
N1 C3 1.5018(2) no
N2 C1 1.5018(2) no
N2 C4 1.5018(2) no
Cl O1 1.45720(10) yes
Cl O2 1.45720(10) no
Cl O3 1.45720(10) no
Cl O4 1.45720(10) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 16407
