Ammonium Zinc Vanadium Phosphate, (NH~4~)~3~Zn~2~V(PO~4~)~2~(HPO~4~)~2~
Bircsak, Zsolt; Harrison, William T. A.; Acta Crystallographica Section C 54 (1998) 1197–1200; doi:10.1107/S0108270198003667

data_2007618
_publ_contact_author
;
William T. A. Harrison
Department of Chemistry
University of Western Australia
Nedlands WA 6907
Australia
;
_publ_section_title
;
 Ammonium Zinc Vanadium Phosphate,
 (NH~4~)~3~Zn~2~V(PO~4~)~2~(HPO~4~)~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1197
_journal_page_last               1200
_journal_paper_doi               10.1107/S0108270198003667
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '(N H4)3 [Zn2 V (PO4)2 (HPO4)2]'
_chemical_formula_sum            'H14 N3 O16 P4 V Zn2'
_chemical_formula_weight         617.72
_chemical_melting_point          'decomposes before melting'
_chemical_name_systematic
;
triammonium dizinc vanadium diphosphate di(hydrogen phosphate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 121.422(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.977(3)
_cell_length_b                   5.2741(4)
_cell_length_c                   15.406(2)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    298
_cell_measurement_theta_max      19
_cell_measurement_theta_min      6
_cell_volume                     1454.5(3)
_computing_cell_refinement       'P4 Software'
_computing_data_collection       'P4 Software (Siemens, 1995)'
_computing_data_reduction        'P4 Software'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      0
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3597
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.50
_exptl_absorpt_correction_T_max  0.263
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            'yellow--green '
_exptl_crystal_density_diffrn    2.82
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'faceted plate '
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       38.9(17)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2630
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w~i~ =  1/[\s^2^(F~i~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .036
_reflns_number_observed          2630
_reflns_number_total             2630
_reflns_threshold_expression     I>0
_cod_data_source_file            fr1102.cif
_cod_data_source_block           ZnVPO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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 'Monoclinic ' changed to 'monoclinic'
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        1454.5(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007618
_cod_database_fobs_code          2007618