#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/89/2018918.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_2018918
loop_
_publ_author_name
'Walha, Siwar'
'Bouchaala, Mahmoud'
'Ben Salah, Abdelhamid'
_publ_section_title
;
 The interpenetrated three-dimensional framework of a new mixed
 lithium/ammonium perchlorate grown in a gel medium
;
_journal_coeditor_code           OV3020
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              315
_journal_page_last               318
_journal_paper_doi               10.1107/S0108270113005684
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Li0.41 (N H4)0.59 Cl O4'
_chemical_formula_moiety         '0.59(H4 N +), 0.41(Li +), Cl O4 -'
_chemical_formula_sum            'Cl H2.35 Li0.41 N0.59 O4'
_chemical_formula_weight         112.92
_chemical_name_systematic
;
Lithium/ammonium perchlorate
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4946(2)
_cell_length_b                   7.4946(2)
_cell_length_c                   7.5457(2)
_cell_measurement_reflns_used    1503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.5705
_cell_measurement_theta_min      3.8315
_cell_volume                     423.83(2)
_computing_cell_refinement       'APEX2 (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'APEX2 (Bruker, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4093
_diffrn_reflns_theta_full        35.41
_diffrn_reflns_theta_max         35.41
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             227
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.564
_refine_ls_abs_structure_details
'Flack (1983) and Hooft et al. (2008), with 3875 Bijvoet pairs'
_refine_ls_abs_structure_Flack   0.22(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         488
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0794P)²+0.1679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                456
_reflns_number_total             488
_reflns_threshold_expression     I>2σ(I)
_iucr_refine_instructions_details
;
TITL 'Cl H2.35 Li0.41 N0.59 O4 in I-42d'
CELL  0.71073   7.4946   7.4946   7.5457   90.000   90.000   90.000
ZERR     4.00   0.0002   0.0002   0.0002    0.000    0.000    0.000
LATT  -2
SYMM  - X, - Y,   Z
SYMM    Y, - X, - Z
SYMM  - Y,   X, - Z
SYMM  1/2 - X,   Y, 3/4 - Z
SYMM  1/2 + X, - Y, 3/4 - Z
SYMM  1/2 - Y, - X, 3/4 + Z
SYMM  1/2 + Y,   X, 3/4 + Z
SFAC  O    CL   LI   N    H
UNIT  16   4    1.648    2.352    9.408
MERG   2
DFIX 0.98 N1 H1
EQIV $1 1-x, -y, z
EQIV $2 1/2+y, 1/2-x,1/2-z
EQIV $3 1/2-y, -1/2+x, 1/2-z
DFIX 1.6130 H1 H1_$1 H1 H1_$2 H1 H1_$3
EADP Li1 N1
FMAP   2
ACTA
HTAB
BOND
L.S.  20
WGHT    0.079400    0.167900
FVAR       1.15699   0.41200
CL1   2    0.500000    0.500000    0.500000    10.25000    0.01896    0.01896 =
         0.02750    0.00000    0.00000    0.00000
O1    1    0.415201    0.353482    0.385761    11.00000    0.01995    0.02107 =
         0.03088   -0.00949   -0.00601    0.00378
LI1    3    0.500000    0.000000    0.250000    20.25000    0.02305    0.02305 =
         0.01304    0.00000    0.00000    0.00000
N1     4    0.500000    0.000000    0.250000   -20.25000    0.02305    0.02305 =
         0.01304    0.00000    0.00000    0.00000
H1     5    0.605225    0.018053    0.173291   -21.00000   -1.50000
HKLF 4
REM  SiwarMahmoudK2C2O4CeCl3_0ma in I-42d
REM R1 =  0.0349 for    456 Fo > 4sig(Fo)  and  0.0378 for all    488 data
REM     18 parameters refined using      4 restraints
END
WGHT      0.0794      0.1678
REM Highest difference peak  0.883,  deepest hole -0.564,  1-sigma level  0.139
Q1    1   0.3487  0.2997  0.6216  11.00000  0.05    0.30
Q2    1   0.2981  0.3557  0.3750  11.00000  0.05    0.29
Q3    1   0.6586  0.0861  0.0809  11.00000  0.05    0.26
Q4    1   0.5465  0.0768  0.1220  11.00000  0.05    0.23
Q5    1   0.5143  0.0988  0.1208  11.00000  0.05    0.22
Q6    1   0.7718 -0.0528  0.2758  11.00000  0.05    0.20
Q7    1   0.3449  0.2819  0.5234  11.00000  0.05    0.20
Q8    1   0.3879  0.3100  0.4504  11.00000  0.05    0.19
Q9    1   0.5018  0.2033  0.1201  11.00000  0.05    0.19
Q10   1   0.5115  0.3035  0.1899  11.00000  0.05    0.17
Q11   1   0.6199  0.1374  0.1160  11.00000  0.05    0.17
Q12   1   0.3432  0.2726  0.4424  11.00000  0.05    0.17
Q13   1   0.6243  0.2953  0.3869  11.00000  0.05    0.15
Q14   1   0.5048  0.3010  0.2984  11.00000  0.05    0.14
Q15   1   0.5600  0.3561  0.3528  11.00000  0.05    0.12
Q16   1   0.7799 -0.1377  0.1789  11.00000  0.05    0.11
Q17   1   0.6598  0.2033  0.1148  11.00000  0.05    0.11
Q18   1   0.6799  0.0184  0.2313  11.00000  0.05    0.11
Q19   1   0.3047  0.1907  0.4388  11.00000  0.05    0.10
Q20   1   0.6491  0.0878  0.1918  11.00000  0.05    0.10
;
_cod_data_source_file            ov3020.cif
_cod_data_source_block           I
_cod_database_code               2018918
_cod_database_fobs_code          2018918
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'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'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cl Cl1 0.5000 0.5000 0.5000 0.0218(2) Uani d S 1 4
O O1 0.4152(2) 0.3535(2) 0.3858(2) 0.0240(4) Uani d . 1 1
Li Li1 0.5000 0.0000 0.2500 0.0197(11) Uani d SP 0.41(3) 4
N N1 0.5000 0.0000 0.2500 0.0197(11) Uani d SPD 0.59(3) 4
H H1 0.605(2) 0.018(11) 0.1733(15) 0.030 Uiso d PD 0.59(3) 1
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
Cl1 0.0190(3) 0.0190(3) 0.0275(4) 0.000 0.000 0.000
O1 0.0199(7) 0.0209(6) 0.0309(7) 0.0038(5) -0.0062(6) -0.0095(6)
Li1 0.0230(14) 0.0230(14) 0.0130(15) 0.000 0.000 0.000
N1 0.0230(14) 0.0230(14) 0.0130(15) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Li Li -0.0003 0.0001 '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'
H H 0.0000 0.0000 '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
O1 Cl1 O1 . 4_656 108.41(7)
O1 Cl1 O1 . 2_665 111.61(14)
O1 Cl1 O1 4_656 2_665 108.41(7)
O1 Cl1 O1 . 3_566 108.41(7)
O1 Cl1 O1 4_656 3_566 111.61(14)
O1 Cl1 O1 2_665 3_566 108.41(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cl1 O1 . 1.5339(15)
Cl1 O1 4_656 1.5339(15)
Cl1 O1 2_665 1.5339(15)
Cl1 O1 3_566 1.5339(15)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 11_555 0.99(2) 1.98(2) 2.9108(15) 156.6(15) y
