NaSr(AsO~4~)(H~2~O)~9~: the (Sr,As) analogue of nabaphite and nastrophite
Weil, Matthias; Acta Crystallographica Section E 65 (2009) i75–; doi:10.1107/S1600536809040355

data_2223743
_publ_section_title
;
 NaSr(AsO~4~)(H~2~O)~9~: the (Sr,As) analogue of nabaphite and
 nastrophite
;
_journal_coeditor_code           FJ2248
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i75
_journal_paper_doi               10.1107/S1600536809040355
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Na Sr (As O4) (H2 O)9'
_chemical_formula_structural     'Na Sr (As O4) (H2 O)9'
_chemical_formula_sum            'As H18 Na O13 Sr'
_chemical_formula_weight         411.67
_chemical_name_systematic
;
sodium strontium orthoarsenate(V) nonahydrate
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.64350(10)
_cell_length_b                   10.64350(10)
_cell_length_c                   10.64350(10)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45.158
_cell_measurement_theta_min      5.749
_cell_volume                     1205.74(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41355
_diffrn_reflns_theta_full        45.67
_diffrn_reflns_theta_max         45.67
_diffrn_reflns_theta_min         5.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.288
_exptl_absorpt_correction_T_max  0.2737
_exptl_absorpt_correction_T_min  0.1789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             816
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_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.656
_refine_ls_abs_structure_details 'Flack (1983), 1537 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(6)
_refine_ls_extinction_coef       0.0147(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+0.5628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                3272
_reflns_number_total             3435
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
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