#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/37/2103713.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_2103713
loop_
_publ_author_name
'Onoda, Mitsuko'
'Shi, Ying'
'Leithe-Jasper, A.'
'Tanaka, Takaho'
_publ_section_title
;
 Structure refinement of the layered composite crystal
 Sc₂B~1.1~C~3.2~ in a five-dimensional formalism
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              449
_journal_page_last               457
_journal_paper_doi               10.1107/S0108768101006607
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C3.2 B1.1 Sc2'
_chemical_formula_weight         140.429
_symmetry_cell_setting           trigonal
_audit_conform_dict_name         cif_ms.dic
_audit_conform_dict_version      0.47.1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.3870(10)
_cell_length_b                   3.3870(10)
_cell_length_c                   6.703(2)
_cell_measurement_temperature    293
_cell_volume                     66.590(10)
_computing_structure_refinement  'FMLSM (Kato, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .0503
_diffrn_reflns_number            8284
_diffrn_reflns_theta_max         37.46
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.785
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'silver metallic'
_exptl_crystal_density_diffrn    3.501
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Platelike
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .053
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .048
_reflns_number_observed          1795
_reflns_number_total             8284
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            js0110.cif
_cod_data_source_block           ScBC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Sc2 B1.1 C3.2'
_cod_database_code               2103713
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sc .00740(10) .0074 .0084(2) .0037 .00 .00
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
Sc .333333 .666667 .32221(6) .00775(7) 1.000000
C .00 .00 .500000 .0089(4) .500000
B1/3C2/3 .333333 .666667 -.0004(3) .0093(3) 1.000000
