Hexagonal ammonium zinc phosphate, (NH~4~)ZnPO~4~, at 10K
Harrison, William T. A.; Sobolev, Alexandr N.; Phillips, Mark L. F.; Acta Crystallographica Section C 57 (2001) 508–509; doi:10.1107/S0108270101002992

data_2011970
_publ_section_title
;
 Hexagonal ammonium zinc phosphate, (NH~4~)ZnPO~4~, at 10K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              508
_journal_page_last               509
_journal_paper_doi               10.1107/S0108270101002992
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '(N H4), (Zn P O4)'
_chemical_formula_sum            'H4 N O4 P Zn'
_chemical_formula_weight         178.38
_chemical_melting_point          'decomposes before melting'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            8
_cell_length_a                   10.702(2)
_cell_length_b                   10.702(2)
_cell_length_c                   8.703(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      13.3
_cell_volume                     863.2(3)
_computing_cell_refinement       'local routines'
_computing_data_collection       'local routines'
_computing_data_reduction        'local routines'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and ATOMS (Shape Software Inc., 1999)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0258
_diffrn_reflns_av_sigmaI/netI    .0181
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9471
_diffrn_reflns_theta_full        37.55
_diffrn_reflns_theta_max         37.55
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.952
_exptl_absorpt_correction_T_max  .952
_exptl_absorpt_correction_T_min  .824
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(ABSORB; Hall et al., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .378
_refine_diff_density_min         -.575
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .000(5)
_refine_ls_extinction_coef       .0329(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         3049
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          .0128
_refine_ls_R_factor_gt           .0125
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+0.0620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0312
_reflns_number_gt                3026
_reflns_number_total             3049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1138.cif
_cod_data_source_block           I
_cod_database_code               2011970
_cod_database_fobs_code          2011970