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#$Date: 2021-03-17 10:47:03 +0200 (Wed, 17 Mar 2021) $
#$Revision: 263079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561056
loop_
_publ_author_name
'Wang, Jingrui'
'Li, Peng'
'Cai, Ting'
'Yang, Dan-Dan'
'Xiong, Wei-Wei'
_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       'ω 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/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.0070(5) 0.2543(3) 0.34350(18) 0.0282(10) Uani 0.5 1 d . . P . .
Ge1 Ge 0.0070(5) 0.2543(3) 0.34350(18) 0.0282(10) Uani 0.5 1 d . . P . .
Ga2 Ga 0.2529(5) 0.2010(3) 0.17582(18) 0.0267(10) Uani 0.5 1 d . . P . .
Ge2 Ge 0.2529(5) 0.2010(3) 0.17582(18) 0.0267(10) Uani 0.5 1 d . . P . .
Ga3 Ga -0.4906(5) 0.2535(3) 0.34864(18) 0.0250(10) Uani 0.5 1 d . . P . .
Ge3 Ge -0.4906(5) 0.2535(3) 0.34864(18) 0.0250(10) Uani 0.5 1 d . . P . .
Ga4 Ga 0.2614(6) 0.1865(3) 0.51578(18) 0.0271(10) Uani 0.5 1 d . . P . .
Ge4 Ge 0.2614(6) 0.1865(3) 0.51578(18) 0.0271(10) Uani 0.5 1 d . . P . .
Se1 Se -0.0165(6) 0.1501(4) 0.2299(2) 0.0448(12) Uani 1 1 d . . . . .
Se2 Se -0.2418(5) 0.3761(3) 0.34912(18) 0.0289(9) Uani 1 1 d . . . . .
Se3 Se 0.2594(5) 0.3735(3) 0.34367(17) 0.0270(9) Uani 1 1 d . . . . .
Se4 Se -0.4677(6) 0.1408(4) 0.4598(2) 0.0431(12) Uani 1 1 d . . . . .
Se5 Se 0.0047(6) 0.1277(4) 0.4465(2) 0.0425(11) Uani 1 1 d . . . . .
Se6 Se 0.2484(6) 0.1261(3) 0.05085(18) 0.0374(11) Uani 1 1 d . . . . .
Se7 Se 0.2674(6) 0.3877(3) 0.14006(19) 0.0397(11) Uani 1 1 d . . . . .
Se8 Se 0.5089(5) 0.1323(4) 0.2424(2) 0.0402(11) Uani 1 1 d . . . . .
N1 N 0.753(4) 0.117(3) 0.0483(15) 0.040(8) Uani 1 1 d . U . . .
N2 N 0.769(4) 0.432(2) 0.1578(13) 0.029(7) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se1 Ga1 Se3 111.26(19) . .
Se1 Ga1 Se2 110.0(2) . .
Se3 Ga1 Se2 103.2(2) . .
Se1 Ga1 Se5 106.6(2) . .
Se3 Ga1 Se5 115.45(19) . .
Se2 Ga1 Se5 110.24(19) . .
Se1 Ga2 Se8 113.1(2) . .
Se1 Ga2 Se7 114.4(2) . .
Se8 Ga2 Se7 115.6(2) . .
Se1 Ga2 Se6 107.0(2) . .
Se8 Ga2 Se6 107.5(2) . .
Se7 Ga2 Se6 97.26(17) . .
Se3 Ga3 Se2 102.53(19) 1_455 .
Se3 Ga3 Se8 112.49(19) 1_455 1_455
Se2 Ga3 Se8 111.80(19) . 1_455
Se3 Ga3 Se4 114.68(19) 1_455 .
Se2 Ga3 Se4 109.40(19) . .
Se8 Ga3 Se4 106.0(2) 1_455 .
Se5 Ga4 Se4 113.9(2) . 1_655
Se5 Ga4 Se7 110.3(2) . 4_566
Se4 Ga4 Se7 108.2(2) 1_655 4_566
Se5 Ga4 Se6 113.1(2) . 4_566
Se4 Ga4 Se6 112.6(2) 1_655 4_566
Se7 Ga4 Se6 97.56(17) 4_566 4_566
Ga2 Se1 Ga1 99.4(2) . .
Ga1 Se2 Ga3 102.06(19) . .
Ga3 Se3 Ga1 103.68(19) 1_655 .
Ga4 Se4 Ga3 99.84(19) 1_455 .
Ga4 Se5 Ga1 99.40(19) . .
Ga2 Se6 Ga4 82.40(17) . 4_565
Ga4 Se7 Ga2 82.77(17) 4_565 .
Ga2 Se8 Ga3 98.10(19) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 Se1 2.379(5) .
Ga1 Se3 2.387(5) .
Ga1 Se2 2.391(5) .
Ga1 Se5 2.392(5) .
Ga2 Se1 2.346(6) .
Ga2 Se8 2.357(6) .
Ga2 Se7 2.386(5) .
Ga2 Se6 2.387(5) .
Ga3 Se3 2.377(5) 1_455
Ga3 Se2 2.392(5) .
Ga3 Se8 2.394(5) 1_455
Ga3 Se4 2.402(5) .
Ga4 Se5 2.343(6) .
Ga4 Se4 2.354(6) 1_655
Ga4 Se7 2.373(5) 4_566
Ga4 Se6 2.389(5) 4_566
