ABaSbQ3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated SbQ3 ligands regulating the magnitudes of birefringences
Abudurusuli, Ailijiang; Wu, Kui; Tudi, Abudukadi; Yang, Zhihua; Pan, Shilie; Chemical Communications  (2019) –; doi:10.1039/C9CC00560A

data_7123275
_publ_section_title
;
 ABaSbQ3 (A = Li, Na; Q = S, Se): diverse arrangement modes of isolated
 SbQ3 ligands regulating the magnitudes of birefringences
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00560A
_journal_year                    2019
_chemical_formula_sum            'Ba Na Sb Se3'
_chemical_formula_weight         518.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-10 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.484(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.291(11)
_cell_length_b                   14.80(2)
_cell_length_c                   8.072(13)
_cell_measurement_temperature    296(2)
_cell_volume                     724(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4282
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    24.149
_exptl_crystal_density_diffrn    4.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       0.00089(10)
_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   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                1329
_reflns_number_total             1643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc00560a2.cif
_cod_data_source_block           2_CCDC1
_cod_database_code               7123275