#------------------------------------------------------------------------------
#$Date: 2017-04-13 01:44:50 +0300 (Thu, 13 Apr 2017) $
#$Revision: 195386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/56/4345680.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_4345680
loop_
_publ_author_name
'Xie, Weiwei'
'Gustin, Lea'
'Bian, Guang'
_publ_section_title
;
 111-Type Semiconductor ReGaSi Follows 14e(-) Rules.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00309
_journal_year                    2017
_chemical_formula_sum            'Ga Re Si'
_chemical_formula_weight         284.01
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.1942(10)
_cell_length_b                   3.1942(10)
_cell_length_c                   8.054(2)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      5.06
_cell_volume                     82.17(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            245
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.980
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    90.076
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.3724
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS Sheldrick'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    11.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.108
_refine_diff_density_min         -4.604
_refine_diff_density_rms         1.253
_refine_ls_extinction_coef       0.047(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    None
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0371
_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/[σ²(Fo²)+(0.0664P)²+0.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                105
_reflns_number_total             108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00309_si_001.cif
_cod_data_source_block           mo_Wei030_ReSiGa_b_cube_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        82.18(6)
_cod_database_code               4345680
_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. 
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
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
Re1 Re 0.7500 0.7500 0.73063(13) 0.0053(5) Uani 1 8 d S T P
Ga2 Ga 0.2500 0.2500 0.9146(3) 0.0081(7) Uani 1 8 d S T P
Si3 Si 0.7500 0.7500 0.4152(8) 0.0060(16) Uani 1 8 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
Si3 Re1 Si3 62.53(13) . 9_666
Si3 Re1 Si3 62.53(13) . 9_776
Si3 Re1 Si3 125.1(3) 9_666 9_776
Si3 Re1 Si3 62.53(13) . 9_676
Si3 Re1 Si3 77.72(11) 9_666 9_676
Si3 Re1 Si3 77.72(11) 9_776 9_676
Si3 Re1 Si3 62.53(13) . 9_766
Si3 Re1 Si3 77.72(11) 9_666 9_766
Si3 Re1 Si3 77.72(11) 9_776 9_766
Si3 Re1 Si3 125.1(3) 9_676 9_766
Si3 Re1 Ga2 123.26(5) . 1_665
Si3 Re1 Ga2 174.20(15) 9_666 1_665
Si3 Re1 Ga2 60.73(12) 9_776 1_665
Si3 Re1 Ga2 104.65(6) 9_676 1_665
Si3 Re1 Ga2 104.65(6) 9_766 1_665
Si3 Re1 Ga2 123.26(5) . 1_565
Si3 Re1 Ga2 104.65(6) 9_666 1_565
Si3 Re1 Ga2 104.65(6) 9_776 1_565
Si3 Re1 Ga2 60.73(12) 9_676 1_565
Si3 Re1 Ga2 174.20(15) 9_766 1_565
Ga2 Re1 Ga2 72.49(5) 1_665 1_565
Si3 Re1 Ga2 123.26(5) . 1_655
Si3 Re1 Ga2 104.65(6) 9_666 1_655
Si3 Re1 Ga2 104.65(6) 9_776 1_655
Si3 Re1 Ga2 174.20(15) 9_676 1_655
Si3 Re1 Ga2 60.73(12) 9_766 1_655
Ga2 Re1 Ga2 72.49(5) 1_665 1_655
Ga2 Re1 Ga2 113.48(10) 1_565 1_655
Si3 Re1 Ga2 123.26(5) . .
Si3 Re1 Ga2 60.73(12) 9_666 .
Si3 Re1 Ga2 174.20(15) 9_776 .
Si3 Re1 Ga2 104.65(6) 9_676 .
Si3 Re1 Ga2 104.65(6) 9_766 .
Ga2 Re1 Ga2 113.47(10) 1_665 .
Ga2 Re1 Ga2 72.49(5) 1_565 .
Ga2 Re1 Ga2 72.49(5) 1_655 .
Si3 Re1 Ga2 180.0 . 9_667
Si3 Re1 Ga2 117.47(13) 9_666 9_667
Si3 Re1 Ga2 117.47(13) 9_776 9_667
Si3 Re1 Ga2 117.47(13) 9_676 9_667
Si3 Re1 Ga2 117.47(13) 9_766 9_667
Ga2 Re1 Ga2 56.74(5) 1_665 9_667
Ga2 Re1 Ga2 56.74(5) 1_565 9_667
Ga2 Re1 Ga2 56.74(5) 1_655 9_667
Ga2 Re1 Ga2 56.74(5) . 9_667
Si3 Re1 Re1 90.0 . 1_545
Si3 Re1 Re1 51.14(5) 9_666 1_545
Si3 Re1 Re1 128.86(5) 9_776 1_545
Si3 Re1 Re1 128.86(5) 9_676 1_545
Si3 Re1 Re1 51.14(5) 9_766 1_545
Ga2 Re1 Re1 126.25(2) 1_665 1_545
Ga2 Re1 Re1 126.25(2) 1_565 1_545
Ga2 Re1 Re1 53.75(2) 1_655 1_545
Ga2 Re1 Re1 53.75(2) . 1_545
Ga2 Re1 Re1 90.0 9_667 1_545
Si3 Re1 Re1 90.0 . 1_565
Si3 Re1 Re1 128.86(5) 9_666 1_565
Si3 Re1 Re1 51.14(5) 9_776 1_565
Si3 Re1 Re1 51.14(5) 9_676 1_565
Si3 Re1 Re1 128.86(5) 9_766 1_565
Ga2 Re1 Re1 53.75(2) 1_665 1_565
Ga2 Re1 Re1 53.75(2) 1_565 1_565
Ga2 Re1 Re1 126.25(2) 1_655 1_565
Ga2 Re1 Re1 126.25(2) . 1_565
Ga2 Re1 Re1 90.0 9_667 1_565
Re1 Re1 Re1 180.0 1_545 1_565
Ga2 Ga2 Ga2 117.30(19) 9_667 9_557
Ga2 Ga2 Ga2 74.29(9) 9_667 9_567
Ga2 Ga2 Ga2 74.29(9) 9_557 9_567
Ga2 Ga2 Ga2 74.29(9) 9_667 9_657
Ga2 Ga2 Ga2 74.29(9) 9_557 9_657
Ga2 Ga2 Ga2 117.30(19) 9_567 9_657
Ga2 Ga2 Si3 121.35(10) 9_667 9_666
Ga2 Ga2 Si3 121.35(10) 9_557 9_666
Ga2 Ga2 Si3 121.35(10) 9_567 9_666
Ga2 Ga2 Si3 121.35(10) 9_657 9_666
Ga2 Ga2 Re1 64.61(6) 9_667 .
Ga2 Ga2 Re1 178.09(14) 9_557 .
Ga2 Ga2 Re1 106.58(3) 9_567 .
Ga2 Ga2 Re1 106.58(3) 9_657 .
Si3 Ga2 Re1 56.74(5) 9_666 .
Ga2 Ga2 Re1 178.09(14) 9_667 1_445
Ga2 Ga2 Re1 64.61(6) 9_557 1_445
Ga2 Ga2 Re1 106.58(3) 9_567 1_445
Ga2 Ga2 Re1 106.58(3) 9_657 1_445
Si3 Ga2 Re1 56.74(5) 9_666 1_445
Re1 Ga2 Re1 113.47(10) . 1_445
Ga2 Ga2 Re1 106.58(3) 9_667 1_455
Ga2 Ga2 Re1 106.58(3) 9_557 1_455
Ga2 Ga2 Re1 64.61(6) 9_567 1_455
Ga2 Ga2 Re1 178.09(14) 9_657 1_455
Si3 Ga2 Re1 56.74(5) 9_666 1_455
Re1 Ga2 Re1 72.49(5) . 1_455
Re1 Ga2 Re1 72.49(5) 1_445 1_455
Ga2 Ga2 Re1 106.58(3) 9_667 1_545
Ga2 Ga2 Re1 106.58(3) 9_557 1_545
Ga2 Ga2 Re1 178.09(14) 9_567 1_545
Ga2 Ga2 Re1 64.61(6) 9_657 1_545
Si3 Ga2 Re1 56.74(5) 9_666 1_545
Re1 Ga2 Re1 72.49(5) . 1_545
Re1 Ga2 Re1 72.49(5) 1_445 1_545
Re1 Ga2 Re1 113.47(10) 1_455 1_545
Ga2 Ga2 Re1 58.65(10) 9_667 9_667
Ga2 Ga2 Re1 58.65(10) 9_557 9_667
Ga2 Ga2 Re1 58.65(10) 9_567 9_667
Ga2 Ga2 Re1 58.65(10) 9_657 9_667
Si3 Ga2 Re1 180.0 9_666 9_667
Re1 Ga2 Re1 123.26(5) . 9_667
Re1 Ga2 Re1 123.26(5) 1_445 9_667
Re1 Ga2 Re1 123.26(5) 1_455 9_667
Re1 Ga2 Re1 123.26(5) 1_545 9_667
Re1 Si3 Re1 117.47(13) . 9_666
Re1 Si3 Re1 117.47(13) . 9_776
Re1 Si3 Re1 125.1(3) 9_666 9_776
Re1 Si3 Re1 117.47(13) . 9_766
Re1 Si3 Re1 77.72(11) 9_666 9_766
Re1 Si3 Re1 77.72(11) 9_776 9_766
Re1 Si3 Re1 117.47(13) . 9_676
Re1 Si3 Re1 77.72(11) 9_666 9_676
Re1 Si3 Re1 77.72(11) 9_776 9_676
Re1 Si3 Re1 125.1(3) 9_766 9_676
Re1 Si3 Si3 58.8(2) . 9_776
Re1 Si3 Si3 176.3(4) 9_666 9_776
Re1 Si3 Si3 58.64(11) 9_776 9_776
Re1 Si3 Si3 103.81(4) 9_766 9_776
Re1 Si3 Si3 103.81(4) 9_676 9_776
Re1 Si3 Si3 58.8(2) . 9_666
Re1 Si3 Si3 58.64(11) 9_666 9_666
Re1 Si3 Si3 176.3(4) 9_776 9_666
Re1 Si3 Si3 103.81(4) 9_766 9_666
Re1 Si3 Si3 103.81(4) 9_676 9_666
Si3 Si3 Si3 117.6(5) 9_776 9_666
Re1 Si3 Si3 58.8(2) . 9_676
Re1 Si3 Si3 103.81(4) 9_666 9_676
Re1 Si3 Si3 103.81(4) 9_776 9_676
Re1 Si3 Si3 176.3(4) 9_766 9_676
Re1 Si3 Si3 58.64(11) 9_676 9_676
Si3 Si3 Si3 74.5(2) 9_776 9_676
Si3 Si3 Si3 74.5(2) 9_666 9_676
Re1 Si3 Si3 58.8(2) . 9_766
Re1 Si3 Si3 103.81(4) 9_666 9_766
Re1 Si3 Si3 103.81(4) 9_776 9_766
Re1 Si3 Si3 58.64(11) 9_766 9_766
Re1 Si3 Si3 176.3(4) 9_676 9_766
Si3 Si3 Si3 74.5(2) 9_776 9_766
Si3 Si3 Si3 74.5(2) 9_666 9_766
Si3 Si3 Si3 117.6(5) 9_676 9_766
Re1 Si3 Ga2 180.0 . 9_666
Re1 Si3 Ga2 62.53(13) 9_666 9_666
Re1 Si3 Ga2 62.53(13) 9_776 9_666
Re1 Si3 Ga2 62.53(13) 9_766 9_666
Re1 Si3 Ga2 62.53(13) 9_676 9_666
Si3 Si3 Ga2 121.2(2) 9_776 9_666
Si3 Si3 Ga2 121.2(2) 9_666 9_666
Si3 Si3 Ga2 121.2(2) 9_676 9_666
Si3 Si3 Ga2 121.2(2) 9_766 9_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 Si3 2.541(6) .
Re1 Si3 2.546(3) 9_666
Re1 Si3 2.546(3) 9_776
Re1 Si3 2.546(3) 9_676
Re1 Si3 2.546(3) 9_766
Re1 Ga2 2.7012(16) 1_665
Re1 Ga2 2.7012(16) 1_565
Re1 Ga2 2.7012(16) 1_655
Re1 Ga2 2.7012(16) .
Re1 Ga2 2.858(3) 9_667
Re1 Re1 3.1942(10) 1_545
Re1 Re1 3.1942(10) 1_565
Ga2 Ga2 2.645(3) 9_667
Ga2 Ga2 2.645(3) 9_557
Ga2 Ga2 2.645(3) 9_567
Ga2 Ga2 2.645(3) 9_657
Ga2 Si3 2.656(6) 9_666
Ga2 Re1 2.7012(16) 1_445
Ga2 Re1 2.7012(16) 1_455
Ga2 Re1 2.7012(16) 1_545
Ga2 Re1 2.858(3) 9_667
Si3 Re1 2.546(3) 9_666
Si3 Re1 2.546(3) 9_776
Si3 Re1 2.546(3) 9_766
Si3 Re1 2.546(3) 9_676
Si3 Si3 2.640(7) 9_776
Si3 Si3 2.640(7) 9_666
Si3 Si3 2.640(7) 9_676
Si3 Si3 2.640(7) 9_766
Si3 Ga2 2.656(6) 9_666
