Synthesis, Structure, and Properties of BaAl2Si2
Cathie L. Condron; Håkon Hope; Paula M. B. Piccoli; Arthur J. Schultz; Susan M. Kauzlarich; Inorganic Chemistry 46 (2007) 4523–4529; doi:10.1021/ic070078h

data_4308097
_publ_contact_author_name        'Susan M. Kauzlarich'
_publ_section_title
;
Synthesis, Structure, and Properties of BaAl2Si2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4523
_journal_page_last               4529
_journal_paper_doi               10.1021/ic070078h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Al2 Ba Si2'
_chemical_formula_weight         247.47
_chemical_name_common            'Ba Al2 Si2'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.070(3)
_cell_length_b                   4.2340(10)
_cell_length_c                   10.866(3)
_cell_measurement_reflns_used    1453
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max
'not applicable to neutron TOF Laue technique'
_cell_measurement_theta_min
'not applicable to neutron TOF Laue technique'
_cell_volume                     463.3(2)
_computing_cell_refinement       'ISAW (local program)'
_computing_data_collection
;
IPNS SCD time-of-flight neutron Laue diffractometer   (Schultz <i>et al.</i>,
1984)
;
_computing_data_reduction        'ANVRED (local program)'
_computing_molecular_graphics    'program (reference?)'
_computing_publication_material  SHELXL97
_computing_structure_refinement
'GSAS (Larson & Von Dreele, 2004) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'program (reference?)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full
'not applicable to neutron TOF Laue technique'
_diffrn_measured_fraction_theta_max
'not applicable to neutron TOF Laue technique'
_diffrn_measurement_device_type  'IPNS single-crystal diffractometer'
_diffrn_measurement_method       'Time-of-flight Laue'
_diffrn_radiation_monochromator
'not applicable to neutron TOF Laue technique'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           'neutron white-beam'
_diffrn_radiation_wavelength     0.5-10.0
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2228
_diffrn_reflns_theta_full
'not applicable to neutron TOF Laue technique'
_diffrn_reflns_theta_max
'not applicable to neutron TOF Laue technique'
_diffrn_reflns_theta_min
'not applicable to neutron TOF Laue technique'
_exptl_absorpt_coefficient_mu    '0.047 + 0.004\l cm^-1^'
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(IPNS ANVRED; local program)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    3.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             81
_exptl_crystal_size_max          3.00
_exptl_crystal_size_mid          1.50
_exptl_crystal_size_min          1.00
_refine_diff_density_max         '.388 fm \%A^-3^'
_refine_diff_density_min         '-.600 fm \%A^-3^'
_refine_diff_density_rms         '.108 fm \%A^-3^'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+1.0184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                554
_reflns_number_total             591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070078h-file002_1.cif
_cod_data_source_block           neutron
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 
;
_cod_database_code               4308097