A potassium zinc phosphate hydrate, KZn(HPO~4~)(H~2~PO~4~)^.^H~2~O
Harrison, William T. A.; Acta Crystallographica Section C 55 (1999) IUC9900112–; doi:10.1107/S0108270199098790

data_2009054
_publ_section_title
;
 A potassium zinc phosphate hydrate, KZn(HPO~4~)(H~2~PO~4~)^.^H~2~O
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900112
_journal_paper_doi               10.1107/S0108270199098790
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'K Zn (H P O4) (H2 P O4), H2 O  '
_chemical_formula_moiety         ' (K), (Zn), (H P O4), (H2 P O4), H2 O  '
_chemical_formula_sum            'H5 K O9 P2 Zn'
_chemical_formula_weight         315.47
_chemical_melting_point          'decomposes before melting'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                64.561(14)
_cell_angle_beta                 84.822(14)
_cell_angle_gamma                72.443(13)
_cell_formula_units_Z            2
_cell_length_a                   7.6438(13)
_cell_length_b                   7.8480(9)
_cell_length_c                   7.9642(15)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      5.1
_cell_volume                     410.91(13)
_computing_cell_refinement       'P4 Software'
_computing_data_collection       'P4 Software (Siemens, 1995)'
_computing_data_reduction        'P4 Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3360
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.91
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.55
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       64(3)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2625
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) of
0.887, 1.13, 0.350
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.032
_reflns_number_gt                2625
_reflns_number_total             2801
_reflns_threshold_expression     I>\s(I)
_cod_data_source_file            qa0161.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        410.9
_cod_original_formula_sum        ' H5 K O9 P2 Zn '
_cod_database_code               2009054