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_2009610
_publ_section_title
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 Isomorphous crystals: K~2~HPO~4~ and K~5~Na(HPO~4~)~3~
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_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         'K2 (H P O4)'
_chemical_formula_sum            'H K2 O4 P'
_chemical_formula_weight         174.18
_chemical_name_systematic        ' dipotassium hydrogenphosphate'
_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            12
_cell_length_a                   22.535(15)
_cell_length_b                   10.322(5)
_cell_length_c                   5.923(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    300.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     1377.7(13)
_computing_data_collection       'Syntex P2~1~ software 1976'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      300.0(10)
_diffrn_measurement_device       'Syntex P2~1~'
_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  0.0244
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_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            4815
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.3
_exptl_absorpt_correction_T_max  1.050
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   'DIFABS(Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.519(3)
_exptl_crystal_density_meas      2.504
_exptl_crystal_density_method    'flotation in CHCl~3~/CCl~4~ mixture'
_exptl_crystal_description       'irregularly shape'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.08
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     3
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0290
_reflns_number_observed          2116
_reflns_number_total             2950
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            du1064.cif
_cod_data_source_block           K~2~HPO~4~
_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~)' 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~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1377.7(14)
_cod_database_code               2009610