Lanthanum Gallium Bismuthide, LaGaBi2
Mark G. Morgan; Meitian Wang; Wing Yan Chan; Arthur Mar; Inorganic Chemistry 42 (2003) 1549–1555; doi:10.1021/ic020413w

data_4313218
_publ_contact_author_address
; Department of Chemistry
   University of Alberta
   Edmonton, AB
   Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Lanthanum Gallium Bismuthide, LaGaBi2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1549
_journal_page_last               1555
_journal_paper_doi               10.1021/ic020413w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Bi2 Ga La'
_chemical_formula_weight         626.59
_chemical_name_common            'lanthanum gallium bismuthide'
_chemical_name_systematic        'lanthanum gallium bismuthide'
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'April 24, 2002'
_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                   13.5483(4)
_cell_length_b                   13.5483(4)
_cell_length_c                   4.39370(10)
_cell_measurement_reflns_used    3708
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.585
_cell_measurement_theta_min      3.007
_cell_volume                     698.44(3)
_computing_cell_refinement       'Bruker SAINT 6.02 (Bruker, 2000)'
_computing_data_collection       'Bruker SMART 5.051 (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT 6.02 (Bruker, 2000)'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 5.1 (Sheldrick, 1997)'
_computing_structure_refinement  'Bruker SHELXTL 5.1 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL 5.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\w scan (0.2 deg)'
_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  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10336
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    89.857
_exptl_absorpt_correction_T_max  0.2362
_exptl_absorpt_correction_T_min  0.0258
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1 (Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.974
_refine_diff_density_min         -3.586
_refine_diff_density_rms         1.168
_refine_ls_extinction_coef       0.00238(16)
_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   1.165
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                477
_reflns_number_total             557
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic020413w.cif
_cod_data_source_block           p6mmm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313218