Structure and Properties of Single Crystalline CaMg2Bi2, EuMg2Bi2, and YbMg2Bi2
Andrew F. May; Michael A. McGuire; David J. Singh; Radu Custelcean; Gerald E. Jellison; Inorganic Chemistry 50 (2011) 11127–11133; doi:10.1021/ic2016808

data_4326718
_publ_section_title
;
 Structure and Properties of Single Crystalline CaMg2Bi2, EuMg2Bi2, and
 YbMg2Bi2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11127
_journal_page_last               11133
_journal_paper_doi               10.1021/ic2016808
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Bi2 Ca Mg2'
_chemical_formula_weight         506.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_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            1
_cell_length_a                   4.7236(3)
_cell_length_b                   4.7236(3)
_cell_length_c                   7.6512(10)
_cell_measurement_temperature    173(2)
_cell_volume                     147.84(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1352
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    60.347
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    5.691
_exptl_crystal_description       plate
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.881
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.027(2)
_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   1.209
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0142
_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^)+(0.0165P)^2^+0.3572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0327
_reflns_number_gt                168
_reflns_number_total             172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016808_si_001_1.cif
_cod_data_source_block           CaMg2Bi2
_cod_database_code               4326718