Centrosymmetric to noncentrosymmetric structural transformation of new quaternary selenides induced by isolated dimeric [Sn2Se4] units: from Ba8Ga2Sn7Se18 to Ba10Ga2Sn9Se22
Li, Yan-Yan; Wang, Jin-Qiu; Liu, Peng-Fei; Lin, Hua; Chen, Ling; Wu, Li-Ming; RSC Adv. 7 (2017) 8082–; doi:10.1039/C6RA27253C

data_7227500
_publ_section_title
;
 Centrosymmetric to noncentrosymmetric structural transformation of new
 quaternary selenides induced by isolated dimeric [Sn2Se4] units: from
 Ba8Ga2Sn7Se18 to Ba10Ga2Sn9Se22
;
_journal_issue                   14
_journal_name_full               'RSC Adv.'
_journal_page_first              8082
_journal_paper_doi               10.1039/C6RA27253C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'Ba10 Ga2 Se22 Sn9'
_chemical_formula_weight         4318.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3844(11)
_cell_length_b                   44.834(6)
_cell_length_c                   12.4159(16)
_cell_measurement_reflns_used    7203
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5322
_cell_measurement_theta_min      2.2177
_cell_volume                     5223.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 27.50
_diffrn_measured_fraction_theta_max 27.50
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19296
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    27.957
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4835
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7280
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.989
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.414
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         6064
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                5056
_reflns_number_total             6064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra27253c2.cif
_cod_data_source_block           2-Ba10Ga2Sn9Se22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               7227500