Ammonium neodymium(III) bis[sulfate(VI)] tetrahydrate
Trzesowska, Agata; Kruszynski, Rafal; Acta Crystallographica Section E 62 (2006) i169–i172; doi:10.1107/S1600536806025207

data_2210015
_publ_section_title
;
 Ammonium neodymium(III) bis[sulfate(VI)] tetrahydrate
;
_journal_coeditor_code           WM2022
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i169
_journal_page_last               i172
_journal_paper_doi               10.1107/S1600536806025207
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(N H4) [Nd (S O4)2 (H2 O)3]. H2 O'
_chemical_formula_moiety         'H4 N +, H6 Nd O11 S2 -, H4 N +, H2 O'
_chemical_formula_structural     '(N H4) [Nd (S O4)2 (H2 O)3] (H2 O)'
_chemical_formula_sum            'H12 N Nd O12 S2'
_chemical_formula_weight         426.47
_chemical_name_systematic
;
Ammonium neodymium(III) bis[sulfate(VI)] tetrahydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6360(10)
_cell_length_b                   18.9350(10)
_cell_length_c                   8.7890(10)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1096.0(2)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1993)'
_computing_data_reduction
;
Dataproc (Ga\/ldecki <i>et al.</i>,  1998)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 1990), ORTEP-3 (Farrugia, 1997)
and MERCURY (Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3999
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        72.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.176
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 1999)'
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    2.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.016
_refine_ls_extinction_coef       0.0150(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+3.8961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                2939
_reflns_number_total             3224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210015
_cod_database_fobs_code          2210015