Synthetic Magnesium Sodium Hydrogen Monophosphate: MgNa~3~H(PO~4~)~2~
Kawahara, A.; Yamakawa, J.; Yamada, T.; Kobashi, D.; Acta Crystallographica Section C 51 (1995) 2220–2222; doi:10.1107/S0108270195006901

data_2004175
_publ_contact_author
;
      Professor Akira Kawahara
      Department of Earth Sciences
      Faculty of Science
      Okayama University
      3-1-1 Tsushima-Naka Okayama 700
      Japan.
;
_publ_section_title
;
 Synthetic Magnesium Sodium Hydrogen Monophosphate: MgNa~3~H(PO~4~)~2~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2220
_journal_page_last               2222
_journal_paper_doi               10.1107/S0108270195006901
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Mg Na3 H(P1 O4)2'
_chemical_formula_sum            'H Mg Na3 O8 P2'
_chemical_formula_weight         284.23
_chemical_name_systematic        'magnesium sodium monophosphate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                91.54(2)
_cell_angle_beta                 117.51(3)
_cell_angle_gamma                90.46(3)
_cell_formula_units_Z            1
_cell_length_a                   5.230(3)
_cell_length_b                   6.8220(10)
_cell_length_c                   5.175(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      24.53
_cell_volume                     163.66(12)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            841
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .95
_exptl_absorpt_correction_type
'empirical, \y scans (ABSC; Takano, Tanaka & Kusunoki, 1973)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.884
_exptl_crystal_description       prism
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.34
_refine_ls_hydrogen_treatment
;
H atom positions were determined
from F~o~--F~c~ syntheses and confirmed by the calculation of the sum
of electrostatic charges around connected O atoms (Brown & Wu, 1976).
;
_refine_ls_number_parameters     82
_refine_ls_number_reflns         779
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.41
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          779
_reflns_number_total             841
_reflns_observed_criterion       'F > 3\sF'
_cod_data_source_file            oh1084.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        163.70(10)
_cod_original_formula_sum        'H1 Mg Na3 O8 P2'
_cod_database_code               2004175