Redetermination of the cubic struvite analogue Cs[Mg(OH~2~)~6~](AsO~4~)
Weil, Matthias; Acta Crystallographica Section E 65 (2009) i2–; doi:10.1107/S1600536808043171

data_2220514
_publ_section_title
;
 Redetermination of the cubic struvite analogue
 Cs[Mg(OH~2~)~6~](AsO~4~)
;
_journal_coeditor_code           HB2885
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i2
_journal_paper_doi               10.1107/S1600536808043171
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Cs [Mg (H2 O)6] (As O4)'
_chemical_formula_structural     'Cs [Mg (H2 O)6] (As O4)'
_chemical_formula_sum            'As Cs H12 Mg O10'
_chemical_formula_weight         404.24
_chemical_name_systematic
;
Caesium hexaquamagnesium orthoarsenate(V)
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_atom_sites_solution_primary     isomor
_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                   10.1609(5)
_cell_length_b                   10.1609(5)
_cell_length_c                   10.1609(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.706
_cell_measurement_theta_min      11.386
_cell_volume                     1049.05(9)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA implemented in PLATON (Spek, 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'coordinates taken from an isotypic compound'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3332
_diffrn_reflns_theta_full        30.93
_diffrn_reflns_theta_max         30.93
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.748
_exptl_absorpt_correction_T_max  0.3821
_exptl_absorpt_correction_T_min  0.3414
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(SHELXTL; Sheldrick, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.484
_refine_ls_abs_structure_details 'Flack (1983), 90 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       0.00144(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         208
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0162
_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^)+5.0469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                207
_reflns_number_total             208
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2885.cif
_cod_data_source_block           I
_cod_database_code               2220514
_cod_database_fobs_code          2220514