Neutron and X-ray diffraction study of magnesium phosphite hexahydrate, [Mg(H~2~O)~6~]^2+^[PHO~3~]^2{‒^}
Powell, D. R.; Smith, S. K.; Ross, F. K.; Farrar, T. C.; Acta Crystallographica Section C 50 (1994) 342–346; doi:10.1107/S0108270193008169

data_2009566
_publ_section_title
;
 Neutron and X-ray diffraction study of magnesium phosphite
 hexahydrate, [Mg(H~2~O)~6~]^2+^[PHO~3~]^2{--^}
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              342
_journal_page_last               346
_journal_paper_doi               10.1107/S0108270193008169
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'H13 Mg O9 P'
_chemical_formula_weight         212.38
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.8281(11)
_cell_length_b                   8.8281(11)
_cell_length_c                   9.104(2)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    108
_cell_measurement_theta_max      39
_cell_measurement_theta_min      32
_cell_volume                     614.47(17)
_diffrn_measurement_device       'Siemens four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            562
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.039
_exptl_absorpt_correction_T_max  0.9405
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       '\c = 0.0173 (15)'
_refine_ls_extinction_method
;  F^*^ = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^
(Larson, 1970)
;
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    'H atom U's refined isotropically'
_refine_ls_number_parameters     48
_refine_ls_number_reflns         352
_refine_ls_R_factor_obs          0.0209
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F) + 0.0003F^2^], \s(F) from counting statistics'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0255
_reflns_number_observed          352
_reflns_number_total             352
_reflns_observed_criterion       F>=4.0\s(F)
_cod_data_source_file            st1056.cif
_cod_data_source_block           st1056_structure_1_of_2_X-ray
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F) + 0.0003F^2^],
\s(F) from counting statistics' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.0003F^2^], \s(F) from counting
statistics'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        614.47(16)
_cod_original_formula_sum        'H13 Mg1 O9 P1'
_cod_database_code               2009566