# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1935068'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;
_audit_creation_date             2019-06-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5480)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga2 Se3'
_chemical_formula_sum            'Ga2 Se3'
_chemical_formula_weight         376.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   6.6639(4)
_cell_length_b                   11.6522(7)
_cell_length_c                   6.6513(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.817(2)
_cell_angle_gamma                90
_cell_volume                     488.86(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3164
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    33.163
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.113
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3335
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.484
_diffrn_reflns_theta_min         3.236
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                873
_reflns_number_total             881
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Flack x determined using 411 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0057(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         881
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0146
_refine_ls_restrained_S_all      1.006
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0314
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.05(4)
 0.95(4)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.45381(13) -0.08477(4) -0.19272(17) 0.00970(17) Uani 1 1 d . . . . .
Ga2 Ga -0.9230(2) -0.24710(3) -0.18943(18) 0.00944(19) Uani 1 1 d . . . . .
Se1 Se -0.82299(11) -0.08133(4) -0.33085(10) 0.01210(18) Uani 1 1 d . . . . .
Se2 Se -0.31163(8) -0.25946(4) -0.30184(9) 0.00831(18) Uani 1 1 d . . . . .
Se3 Se -0.28717(9) -0.07909(4) 0.19390(10) 0.00856(17) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0111(4) 0.0084(3) 0.0102(3) -0.0001(2) 0.0043(3) -0.00039(18)
Ga2 0.0102(4) 0.0085(3) 0.0095(3) 0.0001(2) 0.0030(3) -0.0005(2)
Se1 0.0098(3) 0.0095(3) 0.0162(4) 0.0039(2) 0.0031(3) 0.0006(2)
Se2 0.0086(3) 0.0081(2) 0.0081(4) -0.0007(3) 0.0025(2) 0.0002(3)
Se3 0.0108(3) 0.0069(3) 0.0085(3) 0.0003(3) 0.0038(2) 0.0003(3)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Se1 2.3325(10) . ?
Ga1 Se2 2.4518(9) . ?
Ga1 Se3 2.4512(12) . ?
Ga1 Se3 2.4469(9) 2_554 ?
Ga2 Se1 2.3378(11) . ?
Ga2 Se2 2.4569(15) 1_455 ?
Ga2 Se2 2.4430(13) 4_445 ?
Ga2 Se3 2.4449(10) 4_444 ?

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
_geom_angle_publ_flag
Se1 Ga1 Se2 110.91(4) . . ?
Se1 Ga1 Se3 113.02(3) . 2_554 ?
Se1 Ga1 Se3 118.43(6) . . ?
Se3 Ga1 Se2 104.21(4) . . ?
Se3 Ga1 Se2 107.43(5) 2_554 . ?
Se3 Ga1 Se3 101.84(3) 2_554 . ?
Se1 Ga2 Se2 109.60(5) . 1_455 ?
Se1 Ga2 Se2 111.70(4) . 4_445 ?
Se1 Ga2 Se3 111.95(7) . 4_444 ?
Se2 Ga2 Se2 104.76(5) 4_445 1_455 ?
Se2 Ga2 Se3 110.08(5) 4_445 4_444 ?
Se3 Ga2 Se2 108.46(4) 4_444 1_455 ?
Ga1 Se1 Ga2 103.23(5) . . ?
Ga1 Se2 Ga2 109.34(3) . 1_655 ?
Ga2 Se2 Ga1 105.75(4) 4_544 . ?
Ga2 Se2 Ga2 104.54(5) 4_544 1_655 ?
Ga1 Se3 Ga1 104.32(3) 2 . ?
Ga2 Se3 Ga1 102.81(4) 4_545 . ?
Ga2 Se3 Ga1 107.29(5) 4_545 2 ?

_shelx_res_file                  
;
TITL a in Cc #9
    a.res
    created by SHELXL-2018/3 at 17:10:22 on 03-Jun-2019
REM reset to Cc #9
CELL 0.71073 6.6639 11.6522 6.6513 90 108.817 90
ZERR 4 0.0004 0.0007 0.0004 0 0.002 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC Ga Se
UNIT 8 12

L.S. 20
PLAN  5
TEMP 0
fmap 2
acta
TWIN -1 0 0 0 1 0 0 0 -1 2
OMIT -3 51
REM <olex2.extras>
REM <HklSrc "%.\\a.hkl">
REM </olex2.extras>

WGHT    0.000000
EXTI    0.005679
BASF   0.95352
FVAR       0.25625
GA1   1   -0.453806   -0.084769   -0.192721    11.00000    0.01109    0.00841 =
         0.01020   -0.00010    0.00426   -0.00039
GA2   1   -0.923047   -0.247098   -0.189425    11.00000    0.01017    0.00854 =
         0.00948    0.00012    0.00300   -0.00053
SE1   2   -0.822994   -0.081327   -0.330854    11.00000    0.00983    0.00949 =
         0.01622    0.00392    0.00314    0.00059
SE2   2   -0.311631   -0.259463   -0.301841    11.00000    0.00861    0.00812 =
         0.00810   -0.00068    0.00253    0.00017
SE3   2   -0.287171   -0.079087    0.193901    11.00000    0.01076    0.00694 =
         0.00848    0.00034    0.00377    0.00028
HKLF 4




REM  a in Cc #9
REM wR2 = 0.0314, GooF = S = 1.007, Restrained GooF = 1.006 for all data
REM R1 = 0.0146 for 873 Fo > 4sig(Fo) and 0.0148 for all 881 data
REM 48 parameters refined using 2 restraints

END

WGHT      0.0000      0.0000

REM Highest difference peak  0.521,  deepest hole -0.644,  1-sigma level  0.161
Q1    1  -0.8813 -0.2503 -0.5005  11.00000  0.05    0.52
Q2    1  -0.8711 -0.4080 -0.0029  11.00000  0.05    0.52
Q3    1  -0.3773 -0.4106 -0.5037  11.00000  0.05    0.46
Q4    1  -0.6322 -0.2537 -0.1405  11.00000  0.05    0.43
Q5    1  -0.9829 -0.1332 -0.3124  11.00000  0.05    0.41
;
_shelx_res_checksum              42620
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.05(4)
2 0.95(4)

