Noncentrosymmetric selenide Ba4Ga4GeSe12: Synthesis, structure, and optical properties
Yin, Wenlong; Iyer, Abishek K.; Li, Chao; Lin, Xinsong; Yao, Jiyong; Mar, Arthur; Journal of Solid State Chemistry 241 (2016) 131–136; doi:10.1016/j.jssc.2016.06.004

data_1561410
_publ_section_title
;
 Noncentrosymmetric selenide Ba4Ga4GeSe12: Synthesis, structure, and
 optical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              131
_journal_page_last               136
_journal_paper_doi               10.1016/j.jssc.2016.06.004
_journal_volume                  241
_journal_year                    2016
_chemical_formula_sum            'C11 H3 Cu N0 O5.5'
_chemical_formula_weight         286.67
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   18.5080(17)
_cell_length_b                   18.5080(17)
_cell_length_c                   38.802(4)
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.758
_cell_measurement_theta_min      4.390
_cell_volume                     11510.8(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2123
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            39937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.138
_diffrn_reflns_theta_min         1.375
_exptl_absorpt_coefficient_mu    0.858
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.744
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0987P)^2^+37.2392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1767
_reflns_number_total             2795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-241-152.cif
_cod_data_source_block           11_sq
_cod_original_cell_volume        11511(2)
_cod_original_formula_sum        'C11 H3 Cu N0 O5.50'
_cod_database_code               1561410
_shelxl_version_number           2014/6
_shelx_res_checksum              85273
_shelx_hkl_checksum              78699
_shelx_fab_checksum              55626