Redetermination of the hexagonal struvite analogue Cs[Mg(OH~2~)~6~](PO~4~)
Weil, Matthias; Acta Crystallographica Section E 64 (2008) i50–; doi:10.1107/S1600536808023283

data_2218903
_publ_section_title
;
 Redetermination of the hexagonal struvite analogue
 Cs[Mg(OH~2~)~6~](PO~4~)
;
_journal_coeditor_code           BR2080
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i50
_journal_paper_doi               10.1107/S1600536808023283
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Cs [Mg (H2 O1)6] (P O4)'
_chemical_formula_structural     'Cs [Mg (O H2)6] (P O4)'
_chemical_formula_sum            'Cs H12 Mg O10 P'
_chemical_formula_weight         360.29
_chemical_name_common            'Cs-struvite (hexagonal)'
_chemical_name_systematic
;
Caesium hexaaquamagnesium orthophosphate
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.8827(8)
_cell_length_b                   6.8827(8)
_cell_length_c                   11.9188(16)
_cell_measurement_reflns_used    1544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      3.40
_cell_volume                     488.97(10)
_computing_cell_refinement       'CELL in IPDS Software (Stoe & Cie, 1998)'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction
'INTEGRATE in IPDS Software (Stoe & Cie, 1998)'
_computing_molecular_graphics    'ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \w
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0075
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5412
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.044
_exptl_absorpt_correction_T_max  0.3271
_exptl_absorpt_correction_T_min  0.2134
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.314
_refine_ls_abs_structure_details 'Flack (1983), with 164 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         368
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0157
_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^)+(0.0029P)^2^+0.8141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0331
_refine_ls_wR_factor_ref         0.0337
_reflns_number_gt                367
_reflns_number_total             368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2080.cif
_cod_data_source_block           I
_cod_database_code               2218903
_cod_database_fobs_code          2218903