Lithium barium arsenide, Li~4~Ba~3~As~4~, containing isolated As^3-^ and As~2~^4-^ anions
Monconduit, Laure; Belin, Claude; Acta Crystallographica Section C 55 (1999) 1199–1200; doi:10.1107/S0108270199006927

data_2008761
_publ_section_title
;
 Lithium barium arsenide, Li~4~Ba~3~As~4~, containing isolated As^3-^
 and As~2~^4-^ anions
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1199
_journal_page_last               1200
_journal_paper_doi               10.1107/S0108270199006927
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Li4 Ba3 As4'
_chemical_formula_moiety         'As4 Ba3 Li4'
_chemical_formula_sum            'As4 Ba3 Li4'
_chemical_formula_weight         739.46
_chemical_name_systematic
;
 trilithium tetrabarium tetraarsenide
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7034(10)
_cell_length_b                   7.1735(13)
_cell_length_c                   15.643(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      10.48
_cell_volume                     527.79(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.493
_diffrn_measured_fraction_theta_max 0.493
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--(1/3)\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0060
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            463
_diffrn_reflns_theta_full        29.89
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    23.43
_exptl_absorpt_correction_T_max  0.332
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Sheldrick, 1976)'
_exptl_crystal_colour            'silver/light grey'
_exptl_crystal_density_diffrn    4.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.651
_refine_diff_density_min         -1.776
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0669P)^2^+15.1135P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                430
_reflns_number_total             463
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            br1246.cif
_cod_data_source_block           br1246
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0669P)^2^+15.1135P] where P = (Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0669P)^2^+15.1135P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        527.78(16)
_cod_database_code               2008761