#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009802.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009802
loop_
_publ_author_name
'Ohashi, H.'
'Osawa, T.'
'Sato, A.'
_publ_section_title
;
 NaScSi₂O₆
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              838
_journal_page_last               840
_journal_paper_doi               10.1107/S010827019300962X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Na1 Sc1 Si2 O6'
_chemical_formula_sum            'Na O6 Sc Si2'
_chemical_formula_weight         220.11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 107.175(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.8372(10)
_cell_length_b                   9.0550(5)
_cell_length_c                   5.3488(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      26.4
_cell_volume                     455.20(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1047
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        -1.9
_diffrn_standards_interval_count '100 (orientation)'
_diffrn_standards_interval_time  '240 (intensity)'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.18
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.21
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.4
_refine_ls_extinction_coef       1.34E-6
_refine_ls_extinction_method     'isotropic secondary extinction'
_refine_ls_goodness_of_fit_obs   1.3
_refine_ls_number_parameters     48
_refine_ls_number_reflns         895
_refine_ls_R_factor_obs          0.018
_refine_ls_shift/esd_max         <0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          895
_reflns_number_total             1047
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            oh1046.cif
_cod_data_source_block           oh1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        455.21(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Na1 O6 Sc1 Si2'
_cod_database_code               2009802
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na .0 .30360(10) .250 .0166(2)
Sc .0 .89607(4) .250 .00466(6)
Si .29126(4) .08712(4) .24447(7) .00466(7)
O(1) .11820(10) .07810(10) .1458(2) .0060(2)
O(2) .35920(10) .24770(10) .3073(2) .0081(2)
O(3) .35030(10) .00810(10) .0188(2) .0076(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Si O(3) Si 140.24(6) yes
Sc O(1) Sc 99.37(4) yes
O(3) O(3) O(3) 173.74(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Si O(1) 1.6280(10) yes
Si O(2) 1.5940(10) yes
Si O(3) 1.6500(10) yes
Si O(3) 1.6520(10) yes
Si Si 3.1051(5) yes
Na O(1) 2.4930(10) yes
Na O(2) 2.4090(10) yes
Na O(3) 2.4600(10) yes
Na O(3) 2.8970(10) yes
Sc O(1) 2.1830(10) yes
Sc O(1) 2.1060(10) yes
Sc O(2) 2.0170(10) yes
Sc Sc 3.2703(3) yes
