A new cubic form of caesium hexaaquamagnesium phosphate, Cs[Mg(H~2~O)~6~](PO~4~)
Massa, Werner; Yakubovich, Olga V.; Dimitrova, Olga V.; Acta Crystallographica Section C 59 (2003) i83–i85; doi:10.1107/S0108270103011417

data_2013391
_publ_section_title
;
 A new cubic form of caesium hexaaquamagnesium phosphate,
 Cs[Mg(H~2~O)~6~](PO~4~)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i83
_journal_page_last               i85
_journal_paper_doi               10.1107/S0108270103011417
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Cs [Mg (H2 O)6] (P O4)'
_chemical_formula_moiety         'Cs H12 Mg O10 P'
_chemical_formula_sum            'Cs H12 Mg O10 P'
_chemical_formula_weight         360.29
_chemical_name_common            ' cesium magnesium phosphate hydrate'
_chemical_name_systematic
;
cesium hexaaquamagnesium phosphate
;
_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_hydrogens   difmap
_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                   10.0308(14)
_cell_length_b                   10.0308(14)
_cell_length_c                   10.0308(14)
_cell_measurement_reflns_used    2068
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      3.45
_cell_volume                     1009.3(2)
_computing_cell_refinement       'Win-Cell in XAREA'
_computing_data_collection       'Win-Xpose in XAREA (Stoe & Cie, 2000)'
_computing_data_reduction        'Win-Integrate in XAREA'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w scans'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1751
_diffrn_reflns_theta_full        29.65
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' XPREP in SHELXTL (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.211
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0170
_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^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                163
_reflns_number_total             176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1018.cif
_cod_data_source_block           I
_cod_database_code               2013391
_cod_database_fobs_code          2013391