Structure refinement of the layered composite crystal Sc~2~B~1.1~C~3.2~ in a five-dimensional formalism
Onoda, Mitsuko; Shi, Ying; Leithe-Jasper, A.; Tanaka, Takaho; Acta Crystallographica Section B 57 (2001) 449–457; doi:10.1107/S0108768101006607

data_2103713
_publ_section_title
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 Structure refinement of the layered composite crystal
 Sc~2~B~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'
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_cell_angle_alpha                90
_cell_angle_beta                 90
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_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       \w-2\q
_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
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_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
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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