Four two-dimensional ternary selenides based on group 13 and 14 metals: Syntheses, crystal structures, and electrochemical properties
Wang, Jingrui; Li, Peng; Cai, Ting; Yang, Dan-Dan; Xiong, Wei-Wei; Journal of Solid State Chemistry 263 (2018) 88–93; doi:10.1016/j.jssc.2018.04.018

data_1561056
_publ_section_title
;
 Four two-dimensional ternary selenides based on group 13 and 14 metals:
 Syntheses, crystal structures, and electrochemical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              88
_journal_page_last               93
_journal_paper_doi               10.1016/j.jssc.2018.04.018
_journal_volume                  263
_journal_year                    2018
_chemical_formula_moiety         'Ga2 Ge2 H8 N2 Se8'
_chemical_formula_sum            'Ga2 Ge2 H8 N2 Se8'
_chemical_formula_weight         952.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.462(3)
_cell_length_b                   12.302(3)
_cell_length_c                   17.633(5)
_cell_measurement_reflns_used    470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4220
_cell_measurement_theta_min      3.6240
_cell_volume                     1617.2(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_unetI/netI     0.2372
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6343
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.844
_exptl_absorpt_coefficient_mu    24.951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06645
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.456
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2485
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.3240
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1269
_reflns_number_total             3156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-263-88.cif
_cod_data_source_block           compound-4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561056
_shelx_res_checksum              62837
_shelx_hkl_checksum              15968