Four new quaternary chalcogenides A2Ba7Sn4Q16 (A = Li, Na; Q = S, Se): syntheses, crystal structures determination, nonlinear optical performances investigation
Abudurusuli, Ailijiang; Wu, Kui; Pan, Shilie; New Journal of Chemistry 42 (2018) 3350–; doi:10.1039/C7NJ04288D

data_7056918
_publ_section_title
;
 Four new quaternary chalcogenides A2Ba7Sn4Q16 (A = Li, Na; Q = S, Se):
 syntheses, crystal structures determination, nonlinear optical
 performances investigation
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3350
_journal_paper_doi               10.1039/C7NJ04288D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'Ba1.75 Li0.5 Se4 Sn'
_chemical_formula_weight         678.34
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-25 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.1628(5)
_cell_length_b                   15.1628(5)
_cell_length_c                   15.1628(5)
_cell_measurement_reflns_used    2469
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      3.29
_cell_volume                     3486.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9888
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    27.280
_exptl_absorpt_correction_T_max  0.3138
_exptl_absorpt_correction_T_min  0.1873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.170
_exptl_crystal_description       block
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.00046(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   1.095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0170P)^2^+46.7632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                645
_reflns_number_total             672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj04288d2.cif
_cod_data_source_block           333
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7056917--7056920.cif.
;
_cod_original_sg_symbol_H-M      'I-43d '
_cod_original_formula_sum        'Ba1.75 Li0.50 Se4 Sn'
_cod_database_code               7056918