A Cubic Hydrated Sodium Zinc Phosphate with a Tetrahedral-Triangular Framework Topology, Na~6~Zn~3~(PO~4~)~4~.3H~2~O
Xianhui Bu; Thurman E. Gier; William T. A. Harrison; Galen D. Stucky; Acta Crystallographica Section C 53 (1997) 1517–1519; doi:10.1107/S0108270197007889

data_2006647
_publ_section_title
;
 A Cubic Hydrated Sodium Zinc Phosphate with a Tetrahedral-Triangular
 Framework Topology, Na~6~Zn~3~(PO~4~)~4~.3H~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1517
_journal_page_last               1519
_journal_paper_doi               10.1107/S0108270197007889
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Na6 Zn3 (P O4)4 , 3H2 O'
_chemical_formula_structural     'Na6 Zn3 (P O4)4 (H2 O)3'
_chemical_formula_sum            'H6 Na6 O19 P4 Zn3'
_chemical_formula_weight         767.98
_chemical_name_systematic
;
 Hexasodium trizinc phosphate trihydrate
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.99310(10)
_cell_length_b                   11.99310(10)
_cell_length_c                   11.99310(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.70
_cell_volume                     1725.02(2)
_computing_cell_refinement       'SAINT (Siemens, 1995a)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17981
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    4.762
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type
;
empirical from diffraction data (Blessing, 1995; Sheldrick, 1996)
;
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.957
_exptl_crystal_description       'translucent cube'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.248
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.006(11)
_refine_ls_extinction_coef       0.00029(14)
_refine_ls_extinction_method     'SHELXTL (Siemens, 1995b)'
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.017
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_obs          .0201
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0180P)^2^+3.0057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0466
_refine_ls_wR_factor_obs         .0463
_reflns_number_observed          1411
_reflns_number_total             1434
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1187.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' 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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0180P)^2^+3.0057P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0180P)^2^+3.0057P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006647