(NH~4~)Zn~2~(PO~4~)(HPO~4~)
Bircsak, Zsolt; Harrison, William T. A.; Acta Crystallographica Section C 54 (1998) 1383–1385; doi:10.1107/S0108270198005988

data_2007777
_publ_section_title
;
 (NH~4~)Zn~2~(PO~4~)(HPO~4~)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1383
_journal_page_last               1385
_journal_paper_doi               10.1107/S0108270198005988
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(N H4) Zn2 (P O4) (H P O4)'
_chemical_formula_moiety         ' H5 N1 Zn2 P2 O8 '
_chemical_formula_sum            'H5 N O8 P2 Zn2'
_chemical_formula_weight         339.75
_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'
_cell_angle_alpha                75.01(2)
_cell_angle_beta                 77.72(2)
_cell_angle_gamma                73.060(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2442(5)
_cell_length_b                   8.938(2)
_cell_length_c                   9.731(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      7.3
_cell_volume                     416.80(14)
_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       'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3852
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.15
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            ' clear '
_exptl_crystal_density_diffrn    2.71
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' chunk '
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         '1.00 e \%A^-3^ (0.72\%A from Zn1)'
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       32.2(17)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         3007
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial (Carruthers & Watkin, 1979) with 3 parameters
0.366, 0.0945 and 0.134
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          3007
_reflns_number_total             3007
_reflns_observed_criterion       I>0
_cod_data_source_file            ta1214.cif
_cod_data_source_block           ta1214
_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 
;
_cod_original_cell_volume        416.81(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' H5 N1 Zn2 P2 O8 '
_cod_database_code               2007777