#------------------------------------------------------------------------------
#$Date: 2021-06-14 11:02:40 +0200 (lun 14 de jun de 2021) $
#$Revision: 266433 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/34/1563400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563400
loop_
_publ_author_name
'Ferreira, Artur'
'Lin, Zhi'
'Soares, Maria R.'
'Rocha, João'
_publ_section_title
;
 Novel microporous zirconium silicate (K2ZrSi3O9·2H2O) from high
 temperature phase transformation
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3067
_journal_page_last               3072
_journal_paper_doi               10.1016/j.jssc.2010.10.013
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'k8 o36 zr4 si12 (h8 o4)'
_chemical_formula_sum            'h8 k8 o40 si12 zr4'
_chemical_name_systematic
;
dipotassium Zirconium trisilicate dihidrate
;
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.105(3)
_cell_length_b                   10.684(5)
_cell_length_c                   12.030(5)
_cell_measurement_temperature    295
_cell_volume                     1041.7(8)
_computing_cell_refinement       'Treor90 (Werner et al., 1985)'
_computing_data_collection       'Philips X Pert Data Colector'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'FullProf (Rodriguez-Carvajal)'
_computing_structure_solution    'Expo (Altomare et al.)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'Xe sealed gas'
_diffrn_measurement_device_type  'pw3011-10 proportional detector'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'ceramic diffraction X-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  white
_pd_instr_cons_illum_flag        no
_pd_instr_geometry               Bragg-Brentano
_pd_instr_location
;
      Laboratorio Central de Analises
      University of Aveiro
      3810-193 Aveiro
      Portugal
;
_pd_instr_monochr_post_spec      'curved graphite'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        140.00000
_pd_meas_2theta_range_min        12.00000
_pd_meas_number_of_points        6401
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        139.9899
_pd_proc_2theta_range_min        11.9899
_pd_proc_ls_prof_R_factor        9.2841
_pd_proc_ls_prof_wR_expected     6.6982
_pd_proc_ls_prof_wR_factor       12.4943
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' packed powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1227
_refine_ls_number_restraints     15
_refine_ls_R_I_factor            5.8252
_cod_data_source_file            JSSC-2010-183-3067.cif
_cod_data_source_block           zr26c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1041.76(7)
_cod_database_code               1563400
_pd_proc_ls_prof_cr_factor       12.7329
_pd_proc_ls_prof_cwr_factor      16.3867
_pd_proc_ls_prof_cwr_expected    8.7849
_pd_proc_ls_prof_chi2            3.4795
_pd_proc_ls_prof_echi2           3.4795
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z+1/2
-x,-y,z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Zr 0.50000 0.0920(2) 0.25000 0.0103(7) 1.00000 Uiso ZR+4
Si1 0.3333(11) 0.00000 0.50000 0.0139(12) 1.00000 Uiso SI+4
Si2 0.3207(6) 0.3840(5) 0.2078(4) 0.0139(12) 1.00000 Uiso SI+4
K 0.1717(7) 0.2976(4) 0.4514(4) 0.053(2) 1.00000 Uiso K+1
O1 0.4340(10) 0.0936(9) 0.4224(5) 0.0213(15) 1.00000 Uiso O-2
O2 0.1791(9) 0.4528(7) 0.2739(8) 0.0213(15) 1.00000 Uiso O-2
O3 0.2914(11) 0.4175(9) 0.0740(6) 0.0213(15) 1.00000 Uiso O-2
O4 0.3327(10) 0.2404(6) 0.2322(9) 0.0213(15) 1.00000 Uiso O-2
O5 0.50000 0.4415(12) 0.25000 0.0213(15) 1.00000 Uiso O-2
Ow1 0.0735(15) 0.1290(10) 0.0938(9) 0.068(6) 1.00000 Uiso O-2
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
CuK\a~2~ 1.54439
