#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009566
loop_
_publ_author_name
'Powell, D. R.'
'Smith, S. K.'
'Ross, F. K.'
'Farrar, T. C.'
_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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg .0 .0 -.0195(2) .0131(4)
P .0 .0 0.5 .0139(3)
H .0 .0 .357(6) .030(4)
O .1845(2) .1320(2) .5508(2) .0168(7)
O(1W) .1916(2) .1893(2) -.1580(2) .0169(8)
O(2W) .0009(3) .1951(3) .1046(2) .0203(8)
H(1WA) .288(5) .232(4) -.138(4) .030(4)
H(1WB) .187(4) .166(5) -.236(4) .030(4)
H(2WA) -.088(5) .184(4) .136(3) .030(4)
H(2WB) .076(5) .285(6) .141(4) .030(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O P O 111.20(10) yes
O P H 107.60(10) yes
O(1W) Mg O(2W) 89.90(10) yes
O(1W) Mg O(1WA) 87.70(10) yes
O(1W) Mg O(2WA) 176.40(10) yes
O(2W) Mg O(1WA) 89.50(10) yes
O(2W) Mg O(2WA) 92.70(10) yes
Mg O(1W) H(1WA) 121(3) yes
Mg O(1W) H(1WB) 117(2) yes
Mg O(2W) H(2WA) 120(2) yes
Mg O(2W) H(2WB) 134(4) yes
H(1WA) O(1W) H(1WB) 105(4) yes
H(2WA) O(2W) H(2WB) 105(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P H 1.30(5) yes
P O 1.525(2) yes
Mg O(1W) 2.102(2) yes
Mg O(2W) 2.056(3) yes
O(1W) H(1WA) .76(4) yes
O(1W) H(1WB) .74(4) yes
O(2W) H(2WA) .77(5) yes
O(2W) H(2WB) .81(3) yes
