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_2009567
_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           'Koester & Yelon (1982)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.868(2)
_cell_length_b                   8.868(2)
_cell_length_c                   9.150(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      17
_cell_volume                     623.2(2)
_diffrn_measurement_device       four-circle
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Neutron (Cu[220])'
_diffrn_radiation_wavelength     1.0630(10)
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number
' 3851 (1321 additional reflections tested for intensity but not scanned)'
_diffrn_reflns_theta_max         47.5
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.77
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       'multi-faceted prism'
_exptl_crystal_size_rad          '1.0 '
_refine_diff_density_max
'0.04 of absolute value of smallest H atom peak'
_refine_ls_extinction_method     'Coppens & Hamilton (1970)'
_refine_ls_goodness_of_fit_obs   2.77
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     78
_refine_ls_number_reflns         361
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         <0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^/\s^2^(I)+P^2^I^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.023
_reflns_number_observed          361
_reflns_number_total             396
_reflns_observed_criterion       F>=2.0\s(F)
_cod_data_source_file            st1056.cif
_cod_data_source_block           st1056_structure_2_of_2_Neutron
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 4F^2^/\s^2^(I)+P^2^I^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F^2^/\s^2^(I)+P^2^I^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        623.2(4)
_cod_original_formula_sum        'H13 Mg1 O9 P1'
_cod_database_code               2009567