The interpenetrated three-dimensional framework of a new mixed lithium/ammonium perchlorate grown in a gel medium
Walha, Siwar; Bouchaala, Mahmoud; Ben Salah, Abdelhamid; Acta Crystallographica Section C 69 (2013) 315–318; doi:10.1107/S0108270113005684

data_2018918
_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       \w
_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 <i>et al.</i> (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/[\s^2^(Fo^2^)+(0.0794P)^2^+0.1679P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            ov3020.cif
_cod_data_source_block           I
_cod_database_code               2018918
_cod_database_fobs_code          2018918