Design and synthesis of Ba<sub>3</sub>SiSe<sub>5</sub> with suitable birefringence modulated via M<sup>IV</sup> atoms in the Ba-M<sup>IV</sup>-Q (M<sup>IV</sup> = Si, Ge; Q = S, Se) system.
Cheng, Huanhuan; Tudi, Abudukadi; Wang, Peng; Zhang, Kewang; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11999–12005; doi:10.1039/d1dt01747k

data_7708031
_publ_section_title
;
 Design and synthesis of Ba<sub>3</sub>SiSe<sub>5</sub> with suitable
 birefringence modulated via M<sup>IV</sup> atoms in the
 Ba-M<sup>IV</sup>-Q (M<sup>IV</sup> = Si, Ge; Q = S, Se) system.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11999
_journal_page_last               12005
_journal_paper_doi               10.1039/d1dt01747k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'Ba3 Se5 Si'
_chemical_formula_weight         834.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-04-15 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.436(3)
_cell_length_b                   9.889(2)
_cell_length_c                   8.9564(19)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.81
_cell_volume                     1101.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6463
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.358
_diffrn_reflns_theta_min         2.803
_exptl_absorpt_coefficient_mu    27.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    5.035
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_refine_diff_density_max         4.357
_refine_diff_density_min         -2.365
_refine_diff_density_rms         0.364
_refine_ls_extinction_coef       0.00087(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+32.3818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1154
_reflns_number_total             1315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01747k2.cif
_cod_data_source_block           uuu
_cod_depositor_comments          'Adding full bibliography for 7708031.cif.'
_cod_original_cell_volume        1101.4(4)
_cod_database_code               7708031
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              59576