Isomorphous crystals: K~2~HPO~4~ and K~5~Na(HPO~4~)~3~
Lis, Tadeusz; Acta Crystallographica Section C 50 (1994) 484–487; doi:10.1107/S0108270193011023

data_2009611
_publ_section_title
;
 Isomorphous crystals: K~2~HPO~4~ and K~5~Na(HPO~4~)~3~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              484
_journal_page_last               487
_journal_paper_doi               10.1107/S0108270193011023
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'K5  Na (H P O4)3'
_chemical_formula_sum            'H3 K5 Na O12 P3'
_chemical_formula_weight         506.43
_chemical_name_systematic        'pentapotassium sodium trihydrogenphosphate'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   22.402(15)
_cell_length_b                   9.979(5)
_cell_length_c                   5.822(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1301.5(13)
_computing_data_collection       'Kuma KM4 software 1989'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measurement_device
'Kuma KM-4 automated four-circle \k-axis diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3225
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.1
_exptl_absorpt_correction_T_max  1.043
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   'DIFABS(Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.584(3)
_exptl_crystal_description       'irregularly shape'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     3
_refine_ls_R_factor_obs          0.0256
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s~2~(F~o~) + 0.00017F~o~^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0298
_reflns_number_observed          2335
_reflns_number_total             3145
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            du1064.cif
_cod_data_source_block           K~5~NaHPO~4~~3~
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s~2~(F~o~) +
0.00017F~o~^2^' 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~o~) + 0.00017F~o~^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        '1301.5(13)  [1317.4(10)]'
_cod_database_code               2009611