Refinement of the crystal structure of barium tetralithium, BaLi~4~
Smetana, V.; Babizhetskyy, V.; Hoch, C.; Simon, A.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 434–434; doi:

data_8102961
_publ_section_title
;
Refinement of the crystal structure of barium tetralithium, BaLi~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              434
_journal_page_last               434
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Ba Li4'
_chemical_formula_weight         165.10
_chemical_name_systematic
;
 barium tetralithium
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.936(1)
_cell_length_b                   10.936(1)
_cell_length_c                   8.943(2)
_cell_measurement_reflns_used    15702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.15
_cell_volume                     926.3(2)
_computing_cell_refinement       'IPDS package v.1.29 (Stoe, Darmstadt, 2005)'
_computing_data_collection       'IPDS package v.1.29 (Stoe, Darmstadt, 2005)'
_computing_data_reduction        'IPDS package v.1.29 (Stoe, Darmstadt, 2005)'
_computing_molecular_graphics    'DIAMOND 3.1b'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10729
_diffrn_reflns_theta_full        31.94
_diffrn_reflns_theta_max         31.94
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    9.385
_exptl_absorpt_correction_T_max  0.362
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'grey metallic'
_exptl_crystal_density_diffrn    2.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'xenomorphic fragment'
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0068(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   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+2.5092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                592
_reflns_number_total             641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409902.cff
_cod_data_source_block           BaLi4
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               8102961