#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/93/4329353.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_4329353
loop_
_publ_author_name
'Samantha Kramer'
'Aaron J. Celestian'
_publ_contact_author_address
;
Western Kentucky University
Geography and Geology #31066
Bowling Green, KY 42101
;
_publ_contact_author_email       aaron.celestian@wku.edu
_publ_contact_author_name        'Aaron J. Celestian'
_publ_section_title
;
 Effects of Hydration during Strontium Exchange into Nanoporous Hydrogen
 Niobium Titanium Silicate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6251
_journal_page_last               6258
_journal_paper_doi               10.1021/ic300463w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Nb2.4 O33.098 Si4 Sr0.717 Ti5.6'
_chemical_formula_weight         1195.83
_chemical_name_mineral
;
sitinakite-Sr
;
_space_group_IT_number           111
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2'
_symmetry_space_group_name_H-M   'P -4 2 m'
_audit_creation_date             12-02-29
_audit_creation_method
'Created with Topas, Vesta, Diamond, publCIF, and enCIFer'
_audit_update_record             12-02-29
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9712(4)
_cell_length_b                   7.9712(4)
_cell_length_c                   12.063(1)
_cell_volume                     766.48(8)
_computing_cell_refinement       Fullprof
_computing_data_collection       MAR345
_computing_data_reduction        Fit2D
_computing_molecular_graphics    Vesta
_computing_structure_refinement  Topas
_diffrn_ambient_temperature      25
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            MAR345
_diffrn_measurement_device_type  MAR
_diffrn_radiation_monochromator  'Si 111, Si 311'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Monochromatic
_diffrn_radiation_wavelength     0.3184
_diffrn_source                   Synchrotron
_diffrn_source_type              Synchrotron
_exptl_crystal_colour            white
_pd_instr_location
; 
X7B, NSLS, Brookhaven National Laboratory
;
_pd_meas_scan_method             fixed
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'Fundamental parameters'
_pd_proc_ls_prof_R_factor        5.56
_pd_proc_ls_prof_wR_expected     5.14
_pd_proc_ls_prof_wR_factor       6.31
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic300463w_si_001_2.cif
_cod_data_source_block           ExpB_Frame300
_cod_original_cell_volume        766.4(9)
_cod_original_formula_sum        'Nb2.4 Si4 Ti5.6 O33.098 Sr0.717'
_cod_database_code               4329353
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, z'
'-x, y, -z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'y, x, z'
'x, -y, -z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ti1 Ti 4 0.1392 0.1392 0.0959 0.7 1
Nb1 Nb 4 0.1392 0.1392 0.0959 0.3 1
Ti2 Ti 4 0.1392 0.1392 0.4041 0.7 1
Nb2 Nb 4 0.1392 0.1392 0.4041 0.3 1
Si1 Si 2 0.5 0 0 1 1
Si2 Si 2 0.5 0 0.5 1 1
O1 O 8 0.119 0.3876 0.421 1 2
O2 O 8 0.6124 0.119 0.9211 1 2
O3 O 4 0.112 0.112 0.9211 1 2
O4 O 4 0.112 0.112 0.5789 1 2
O5 O 4 0.1439 0.1439 0.25 1 2
Ow1 O 4 0.29659 0.29659 0.75256 0.8763(18) 3
Ow2 O 8 0.42347 0.57633 -0.04357 0.2526(23) 3
Ow3 O 4 0.54414 0.45586 0.41200 0.1455(21) 3
Sr1 Sr 4 0.4134(12) 0.4134(12) 0.236(32) 0.1793(39) 3.795
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ti1 O5 1.8597(2)
Ti1 O2 1.9971(1)
Ti1 O2 1.9971(1)
Ti1 O3 2.0245(1)
Ti1 O3 2.0245(1)
Ti1 O3 2.1308(2)
Ti2 O5 1.8597(2)
Ti2 O1 1.9970(1)
Ti2 O1 1.9970(1)
Ti2 O4 2.0245(1)
Ti2 O4 2.0245(1)
Ti2 O4 2.1308(2)
Si1 O2 1.6151(1)
Si1 O2 1.6151(1)
Si1 O2 1.6151(1)
Si1 O2 1.6151(1)
Si2 O1 1.6158(1)
Si2 O1 1.6158(1)
Si2 O1 1.6158(1)
Si2 O1 1.6158(1)
Sr1 O2 3.0234(242)
Sr1 O2 3.0234(242)
Sr1 O5 3.0428(23)
Sr1 O1 3.2449(265)
Sr1 O1 3.2449(265)
Sr1 Ow1 2.4960(23)
Sr1 Ow1 2.4960(23)
Sr1 Ow2 2.9607(302)
Sr1 Ow2 3.6148(360)
Sr1 Ow2 3.6154(360)
Sr1 Ow2 2.3241(385)
Sr1 Ow3 2.3892(343)
