Crystal structure of NH~4~[La(SO~4~)~2~(H~2~O)]
Benslimane, Meriem; Redjel, Yasmine Kheira; Merazig, Hocine; Daran, Jean-Claude; Acta Crystallographica Section E 71 (2015) 663–666; doi:10.1107/S2056989015009457

data_2240771
_publ_section_title
;
 Crystal structure of NH~4~[La(SO~4~)~2~(H~2~O)]
;
_journal_coeditor_code           WM5148
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              663
_journal_page_last               666
_journal_paper_doi               10.1107/S2056989015009457
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'N H4 [La (S O4)2 (H2 O)]'
_chemical_formula_moiety         'H2 La O9 S2, H4 N '
_chemical_formula_sum            'H6 La N O9 S2'
_chemical_formula_weight         367.07
_chemical_name_systematic
;
Ammonium aquabis(sulfato)lanthanate(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.511(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4919(16)
_cell_length_b                   9.978(2)
_cell_length_c                   11.9268(19)
_cell_measurement_reflns_used    2542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3
_cell_volume                     790.8(3)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
DIAMOND (Brandenburg & Berndt, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2414
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    5.959
_exptl_absorpt_correction_T_max  0.4314
_exptl_absorpt_correction_T_min  0.4186
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(Dwiggins, 1975)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          0.1000
_refine_diff_density_max         1.811
_refine_diff_density_min         -1.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+2.7376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                2362
_reflns_number_total             2414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5148sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        790.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240771
_cod_database_fobs_code          2240771