Ammonium zinc hydrogenphosphite hydrate, (NH~4~)~2~Zn~5~(HPO~3~)~6~·4H~2~O
Gordon, Laura E.; Harrison, William T. A.; Acta Crystallographica Section E 58 (2002) i41–i43; doi:10.1107/S1600536802008243

data_2201132
_publ_section_title
;
 Ammonium zinc hydrogenphosphite hydrate,
 (NH~4~)~2~Zn~5~(HPO~3~)~6~&#x00B7;4H~2~O
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i41
_journal_page_last               i43
_journal_paper_doi               10.1107/S1600536802008243
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(N H4)2 Zn5  (H P O3)6,  4H2 O'
_chemical_formula_moiety         '(N H4)2 Zn5  (H P O3)6,  4H2 O'
_chemical_formula_sum            'H11 N O11 P3 Zn2.5'
_chemical_formula_weight         457.43
_chemical_melting_point          'decomposes before melting'
_chemical_name_common            'Ammonium zinc hydrogen phosphite hydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.4090(10)
_cell_angle_beta                 87.1620(10)
_cell_angle_gamma                72.9690(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2263(3)
_cell_length_b                   9.7728(4)
_cell_length_c                   10.2349(5)
_cell_measurement_reflns_used    3972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.43
_cell_measurement_theta_min      2.46
_cell_volume                     615.18(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6425
_diffrn_reflns_theta_full        32.52
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.288
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'chunky plate'
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.643
_refine_ls_extinction_coef       0.0101(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         4274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0457P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                3646
_reflns_number_total             4274
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg6009.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H11 N O11 P3 Zn2.50'
_cod_database_code               2201132
_cod_database_fobs_code          2201132