[Zn~3~(PO~4~)~2~(H~2~O)~0.8~(NH~3~)~1.2~]
Stojanović, Jovica; Dordević, Tamara; Karanović, Ljiljana; Acta Crystallographica Section C 66 (2010) i55–i57; doi:10.1107/S0108270110014885

data_2017641
_publ_section_title
;
 [Zn~3~(PO~4~)~2~(H~2~O)~0.8~(NH~3~)~1.2~]
;
_journal_coeditor_code           FA3219
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i55
_journal_page_last               i57
_journal_paper_doi               10.1107/S0108270110014885
_journal_volume                  66
_journal_year                    2010
_chemical_formula_analytical     Zn(NH3)1.2(H2O)0.8(ZnPO4)2
_chemical_formula_iupac          '[Zn3 (P O4)2 (H2 O)0.8 (N H3)1.2]'
_chemical_formula_moiety         'N1.2 O8.8 P2 Zn3 H5.2'
_chemical_formula_structural     Zn(NH3)1.2(H2O)0.8(ZnPO4)2
_chemical_formula_sum            'H5.2 N1.2 O8.8 P2 Zn3'
_chemical_formula_weight         420.90
_chemical_name_common
;
diammineaqua-bis[zincophosphato(V)]zinc
;
_chemical_name_systematic
;
ammineaquadi-\m~5~-phosphato-trizinc(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.932(3)
_cell_length_b                   5.0171(10)
_cell_length_c                   10.564(2)
_cell_measurement_reflns_used    1792
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      0.407
_cell_volume                     897.2(3)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski <i>et al</i>., 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008), WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR97 (Altomare <i>et al</i>., 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD diffractomer'
_diffrn_measurement_method       '\f + \w  scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1715
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    8.343
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             816.1
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.312
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^\l\^3\^/sin(2\q)]\^-1/4\^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         913
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0135
_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\^)+(0.0138P)\^2\^+1.9417P]where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0354
_reflns_number_gt                884
_reflns_number_total             913
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3219.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2017641
_cod_database_fobs_code          2017641