Metal ion displacements in noncentrosymmetric chalcogenides La3Ga1.67S7, La3Ag0.6GaCh7 (Ch=S, Se), and La3MGaSe7 (M=Zn, Cd)
Iyer, Abishek K.; Yin, Wenlong; Rudyk, Brent W.; Lin, Xinsong; Nilges, Tom; Mar, Arthur; Journal of Solid State Chemistry 243 (2016) 221–231; doi:10.1016/j.jssc.2016.08.031

data_1561362
_publ_section_title
;
 Metal ion displacements in noncentrosymmetric chalcogenides La3Ga1.67S7,
 La3Ag0.6GaCh7 (Ch=S, Se), and La3MGaSe7 (M=Zn, Cd)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              221
_journal_page_last               231
_journal_paper_doi               10.1016/j.jssc.2016.08.031
_journal_volume                  243
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_structural     'La3 Ag0.60 Ga Se7'
_chemical_formula_sum            'Ag0.6 Ga La3 Se7'
_chemical_formula_weight         1103.89
_chemical_name_common
'lanthanum silver gallium selenide (3/0.6/1/7)'
_chemical_name_systematic
'lanthanum silver gallium selenide (3/0.6/1/7)'
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.5879(17)
_cell_length_b                   10.5879(17)
_cell_length_c                   6.3766(10)
_cell_measurement_reflns_used    2040
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      3.89
_cell_volume                     619.07(17)
_computing_cell_refinement       'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.34A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9142
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.523
_diffrn_reflns_theta_min         2.221
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    33.736
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.922
_exptl_crystal_description       irregular
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.470
_refine_diff_density_min         -2.383
_refine_diff_density_rms         0.408
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0538P)^2^+1.9502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1263
_reflns_number_total             1610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc9.cif
_cod_data_source_block           3
_cod_original_cell_volume        619.1(2)
_cod_original_formula_sum        'Ag0.60 Ga La3 Se7'
_cod_database_code               1561362
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.273
_shelx_estimated_absorpt_t_max   0.346
_shelx_res_checksum              84557
_shelx_hkl_checksum              71789