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_4308098
_publ_contact_author_name        'Susan M. Kauzlarich'
_publ_section_title
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Synthesis, Structure, and Properties of BaAl2Si2
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_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                   10.0807(5)
_cell_length_b                   4.2274(2)
_cell_length_c                   10.8742(5)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.48
_cell_measurement_theta_min      3.75
_cell_volume                     463.41(4)
_computing_cell_refinement       'Brucker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Brucker SAINT'
_computing_molecular_graphics    'Balls and Sticks 1.48'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1197)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6266
_diffrn_reflns_theta_full        31.48
_diffrn_reflns_theta_max         31.48
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    9.260
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.03, (Sheldrick, 2001)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    3.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.014
_refine_diff_density_min         -.718
_refine_diff_density_rms         .211
_refine_ls_extinction_coef       0.0096(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.3412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                826
_reflns_number_total             858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070078h-file002_2.cif
_cod_data_source_block           90K
_cod_depositor_comments
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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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4308098