#------------------------------------------------------------------------------
#$Date: 2022-07-27 01:55:41 +0300 (Wed, 27 Jul 2022) $
#$Revision: 276950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710805.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_7710805
loop_
_publ_author_name
'Qiu, Zhi-Xin'
'Pei, Shao-Min'
'Chen, Wen-Fa'
'Jiang, Xiao-Ming'
'Liu, Bin-Wen'
'Guo, Guo-Cong'
_publ_section_title
;
 AAg₃Ga₈Se₁₄ (A = Rb, Cs):
 second-harmonic generation responses realized through the parallel
 arrangement of AgSe₄ and GaSe₄ tetrahedrons.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11048
_journal_page_last               11053
_journal_paper_doi               10.1039/d2dt01614a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         RbAg3Ga8Se14
_chemical_formula_sum            'Ag3 Ga8 Rb Se14'
_chemical_formula_weight         2072.28
_chemical_melting_point          ?
_chemical_name_common            RbAg3Ga8Se14
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-05-24 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.367(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9155(8)
_cell_length_b                   11.7376(5)
_cell_length_c                   9.6693(5)
_cell_measurement_reflns_used    4231
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4070
_cell_measurement_theta_min      4.2150
_cell_volume                     1313.34(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6061
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.492
_diffrn_reflns_theta_min         4.194
_exptl_absorpt_coefficient_mu    31.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.136
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.030(15)
_refine_ls_extinction_coef       0.00405(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2382
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0217P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2278
_reflns_number_total             2382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01614a2.cif
_cod_data_source_block           RbAg3Ga8Se14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1313.34(13)
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               7710805
_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           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.61395(19) 1.0000 0.4239(3) 0.0392(5) Uani 1 2 d S T P . .
Ag1 Ag 0.99547(10) 1.0000 0.71898(14) 0.0241(3) Uani 1 2 d S T P . .
Ag2 Ag 0.20193(10) 1.0000 0.51736(14) 0.0221(3) Uani 1 2 d S T P . .
Ag3 Ag 0.78112(10) 1.0000 0.96172(14) 0.0222(3) Uani 1 2 d S T P . .
Ga1 Ga 0.79526(8) 0.67141(10) 0.94476(11) 0.0081(3) Uani 1 1 d . . . . .
Ga2 Ga 0.50157(9) 0.82973(8) 0.74075(12) 0.0077(2) Uani 1 1 d . . . . .
Ga3 Ga 0.59277(8) 0.66502(10) 0.14410(11) 0.0081(2) Uani 1 1 d . . . . .
Ga4 Ga 0.89946(9) 0.83583(9) 0.35011(13) 0.0082(2) Uani 1 1 d . . . . .
Se1 Se 0.99938(8) 0.66439(8) 0.99519(10) 0.0066(2) Uani 1 1 d . . . . .
Se2 Se 1.00001(12) 1.0000 1.00000(15) 0.0097(3) Uani 1 2 d S T P . .
Se3 Se 0.79797(7) 0.66363(8) 0.19763(9) 0.0067(2) Uani 1 1 d . . . . .
Se4 Se 0.21726(12) 1.0000 0.80495(14) 0.0099(3) Uani 1 2 d S T P . .
Se5 Se 0.59387(8) 0.69126(9) 0.38877(11) 0.0087(2) Uani 1 1 d . . . . .
Se6 Se 0.69732(8) 0.82406(10) 0.77895(10) 0.0089(2) Uani 1 1 d . . . . .
Se7 Se 0.87957(8) 0.81903(9) 0.58384(10) 0.0083(2) Uani 1 1 d . . . . .
Se8 Se 0.78404(11) 1.0000 0.22988(15) 0.0092(3) Uani 1 2 d S T P . .
Se9 Se 0.42556(11) 1.0000 0.59278(15) 0.0083(3) Uani 1 2 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
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
_geom_angle_publ_flag
Se8 Rb1 Se9 175.84(8) . . ?
Se8 Rb1 Se5 89.17(3) . 2_575 ?
Se9 Rb1 Se5 90.46(3) . 2_575 ?
Se8 Rb1 Se5 89.17(3) . . ?
Se9 Rb1 Se5 90.46(3) . . ?
Se5 Rb1 Se5 169.82(8) 2_575 . ?
Se8 Rb1 Se6 120.32(5) . . ?
Se9 Rb1 Se6 62.91(4) . . ?
Se5 Rb1 Se6 128.06(6) 2_575 . ?
Se5 Rb1 Se6 60.93(3) . . ?
Se8 Rb1 Se6 120.32(5) . 2_575 ?
Se9 Rb1 Se6 62.91(4) . 2_575 ?
Se5 Rb1 Se6 60.93(3) 2_575 2_575 ?
Se5 Rb1 Se6 128.06(6) . 2_575 ?
Se6 Rb1 Se6 67.19(5) . 2_575 ?
Se8 Rb1 Se7 62.47(4) . . ?
Se9 Rb1 Se7 120.68(5) . . ?
Se5 Rb1 Se7 128.25(6) 2_575 . ?
Se5 Rb1 Se7 59.11(3) . . ?
Se6 Rb1 Se7 57.85(3) . . ?
Se6 Rb1 Se7 95.56(6) 2_575 . ?
Se8 Rb1 Se7 62.47(4) . 2_575 ?
Se9 Rb1 Se7 120.69(5) . 2_575 ?
Se5 Rb1 Se7 59.11(3) 2_575 2_575 ?
Se5 Rb1 Se7 128.26(6) . 2_575 ?
Se6 Rb1 Se7 95.56(6) . 2_575 ?
Se6 Rb1 Se7 57.85(3) 2_575 2_575 ?
Se7 Rb1 Se7 69.29(5) . 2_575 ?
Se8 Rb1 Se3 115.24(5) . 4_465 ?
Se9 Rb1 Se3 61.21(4) . 4_465 ?
Se5 Rb1 Se3 113.54(5) 2_575 4_465 ?
Se5 Rb1 Se3 58.46(3) . 4_465 ?
Se6 Rb1 Se3 92.48(3) . 4_465 ?
Se6 Rb1 Se3 123.77(5) 2_575 4_465 ?
Se7 Rb1 Se3 117.56(2) . 4_465 ?
Se7 Rb1 Se3 171.56(5) 2_575 4_465 ?
Se8 Rb1 Se3 115.24(5) . 3_455 ?
Se9 Rb1 Se3 61.21(4) . 3_455 ?
Se5 Rb1 Se3 58.46(3) 2_575 3_455 ?
Se5 Rb1 Se3 113.54(5) . 3_455 ?
Se6 Rb1 Se3 123.77(5) . 3_455 ?
Se6 Rb1 Se3 92.48(3) 2_575 3_455 ?
Se7 Rb1 Se3 171.56(5) . 3_455 ?
Se7 Rb1 Se3 117.56(2) 2_575 3_455 ?
Se3 Rb1 Se3 55.18(4) 4_465 3_455 ?
Se7 Ag1 Se7 110.02(6) . 2_575 ?
Se7 Ag1 Se4 117.90(4) . 1_655 ?
Se7 Ag1 Se4 117.90(4) 2_575 1_655 ?
Se7 Ag1 Se2 104.93(5) . . ?
Se7 Ag1 Se2 104.93(5) 2_575 . ?
Se4 Ag1 Se2 98.63(6) 1_655 . ?
Se5 Ag2 Se5 116.20(6) 4_465 3_455 ?
Se5 Ag2 Se9 114.40(4) 4_465 . ?
Se5 Ag2 Se9 114.40(4) 3_455 . ?
Se5 Ag2 Se4 105.45(4) 4_465 . ?
Se5 Ag2 Se4 105.45(4) 3_455 . ?
Se9 Ag2 Se4 98.30(6) . . ?
Se8 Ag3 Se6 119.74(4) 1_556 . ?
Se8 Ag3 Se6 119.74(4) 1_556 2_575 ?
Se6 Ag3 Se6 104.08(6) . 2_575 ?
Se8 Ag3 Se2 108.52(6) 1_556 . ?
Se6 Ag3 Se2 100.80(5) . . ?
Se6 Ag3 Se2 100.80(5) 2_575 . ?
Se6 Ga1 Se4 106.94(5) . 3_545 ?
Se6 Ga1 Se3 118.38(6) . 1_556 ?
Se4 Ga1 Se3 110.63(5) 3_545 1_556 ?
Se6 Ga1 Se1 111.32(6) . . ?
Se4 Ga1 Se1 103.29(5) 3_545 . ?
Se3 Ga1 Se1 105.30(5) 1_556 . ?
Se6 Ga2 Se7 115.60(6) . 4_465 ?
Se6 Ga2 Se9 103.89(6) . . ?
Se7 Ga2 Se9 104.49(6) 4_465 . ?
Se6 Ga2 Se1 109.02(5) . 4_465 ?
Se7 Ga2 Se1 110.87(6) 4_465 4_465 ?
Se9 Ga2 Se1 112.79(6) . 4_465 ?
Se2 Ga3 Se5 117.86(6) 3_444 . ?
Se2 Ga3 Se1 109.48(5) 3_444 4_464 ?
Se5 Ga3 Se1 105.23(6) . 4_464 ?
Se2 Ga3 Se3 109.45(6) 3_444 . ?
Se5 Ga3 Se3 105.13(5) . . ?
Se1 Ga3 Se3 109.38(6) 4_464 . ?
Se5 Ga4 Se7 112.78(5) 4_565 . ?
Se5 Ga4 Se8 124.51(6) 4_565 . ?
Se7 Ga4 Se8 102.69(5) . . ?
Se5 Ga4 Se3 102.93(5) 4_565 . ?
Se7 Ga4 Se3 104.01(6) . . ?
Se8 Ga4 Se3 108.26(5) . . ?
Ga3 Se1 Ga1 107.08(5) 4_566 . ?
Ga3 Se1 Ga2 109.98(5) 4_566 4_565 ?
Ga1 Se1 Ga2 106.65(5) . 4_565 ?
Ga3 Se2 Ga3 109.21(7) 3_556 4_566 ?
Ga3 Se2 Ag3 107.87(5) 3_556 . ?
Ga3 Se2 Ag3 107.87(5) 4_566 . ?
Ga3 Se2 Ag1 111.79(5) 3_556 . ?
Ga3 Se2 Ag1 111.79(5) 4_566 . ?
Ag3 Se2 Ag1 108.15(6) . . ?
Ga1 Se3 Ga3 104.75(5) 1_554 . ?
Ga1 Se3 Ga4 109.39(5) 1_554 . ?
Ga3 Se3 Ga4 110.58(5) . . ?
Ga1 Se3 Rb1 96.84(4) 1_554 3_545 ?
Ga3 Se3 Rb1 145.93(4) . 3_545 ?
Ga4 Se3 Rb1 85.87(4) . 3_545 ?
Ga1 Se4 Ga1 115.16(7) 3_455 4_465 ?
Ga1 Se4 Ag1 107.99(4) 3_455 1_455 ?
Ga1 Se4 Ag1 107.99(4) 4_465 1_455 ?
Ga1 Se4 Ag2 113.80(4) 3_455 . ?
Ga1 Se4 Ag2 113.80(4) 4_465 . ?
Ag1 Se4 Ag2 95.98(6) 1_455 . ?
Ga3 Se5 Ga4 106.58(5) . 4_465 ?
Ga3 Se5 Ag2 97.27(5) . 3_545 ?
Ga4 Se5 Ag2 105.01(5) 4_465 3_545 ?
Ga3 Se5 Rb1 100.97(6) . . ?
Ga4 Se5 Rb1 99.99(5) 4_465 . ?
Ag2 Se5 Rb1 143.22(5) 3_545 . ?
Ga1 Se6 Ga2 109.70(6) . . ?
Ga1 Se6 Ag3 101.76(5) . . ?
Ga2 Se6 Ag3 100.03(5) . . ?
Ga1 Se6 Rb1 153.24(5) . . ?
Ga2 Se6 Rb1 89.38(5) . . ?
Ag3 Se6 Rb1 92.77(5) . . ?
Ga2 Se7 Ga4 110.04(6) 4_565 . ?
Ga2 Se7 Ag1 102.03(5) 4_565 . ?
Ga4 Se7 Ag1 97.37(6) . . ?
Ga2 Se7 Rb1 154.63(5) 4_565 . ?
Ga4 Se7 Rb1 91.49(4) . . ?
Ag1 Se7 Rb1 87.78(4) . . ?
Ga4 Se8 Ga4 106.98(7) 2_575 . ?
Ga4 Se8 Ag3 102.48(5) 2_575 1_554 ?
Ga4 Se8 Ag3 102.48(5) . 1_554 ?
Ga4 Se8 Rb1 98.32(4) 2_575 . ?
Ga4 Se8 Rb1 98.32(4) . . ?
Ag3 Se8 Rb1 144.63(6) 1_554 . ?
Ga2 Se9 Ga2 112.80(8) . 2_575 ?
Ga2 Se9 Ag2 105.77(5) . . ?
Ga2 Se9 Ag2 105.77(5) 2_575 . ?
Ga2 Se9 Rb1 95.37(5) . . ?
Ga2 Se9 Rb1 95.37(5) 2_575 . ?
Ag2 Se9 Rb1 140.85(6) . . ?
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
Rb1 Se8 3.465(2) . ?
Rb1 Se9 3.481(2) . ?
Rb1 Se5 3.6382(10) 2_575 ?
Rb1 Se5 3.6382(10) . ?
Rb1 Se6 3.732(2) . ?
Rb1 Se6 3.732(2) 2_575 ?
Rb1 Se7 3.736(2) . ?
Rb1 Se7 3.736(2) 2_575 ?
Rb1 Se3 4.147(2) 4_465 ?
Rb1 Se3 4.147(2) 3_455 ?
Ag1 Se7 2.5928(12) . ?
Ag1 Se7 2.5928(12) 2_575 ?
Ag1 Se4 2.6042(18) 1_655 ?
Ag1 Se2 2.692(2) . ?
Ag2 Se5 2.6443(11) 4_465 ?
Ag2 Se5 2.6443(11) 3_455 ?
Ag2 Se9 2.6463(16) . ?
Ag2 Se4 2.6986(17) . ?
Ag3 Se8 2.5764(16) 1_556 ?
Ag3 Se6 2.6192(13) . ?
Ag3 Se6 2.6193(13) 2_575 ?
Ag3 Se2 2.6832(17) . ?
Ga1 Se6 2.3620(16) . ?
Ga1 Se4 2.3834(13) 3_545 ?
Ga1 Se3 2.4314(15) 1_556 ?
Ga1 Se1 2.4603(12) . ?
Ga2 Se6 2.3882(14) . ?
Ga2 Se7 2.3896(14) 4_465 ?
Ga2 Se9 2.3995(12) . ?
Ga2 Se1 2.4739(14) 4_465 ?
Ga3 Se2 2.3760(13) 3_444 ?
Ga3 Se5 2.3795(14) . ?
Ga3 Se1 2.4485(16) 4_464 ?
Ga3 Se3 2.4645(13) . ?
Ga4 Se5 2.3900(14) 4_565 ?
Ga4 Se7 2.3933(14) . ?
Ga4 Se8 2.3974(13) . ?
Ga4 Se3 2.5022(14) . ?
Se1 Ga3 2.4485(16) 4_566 ?
Se1 Ga2 2.4739(14) 4_565 ?
Se2 Ga3 2.3760(13) 3_556 ?
Se2 Ga3 2.3760(13) 4_566 ?
Se3 Ga1 2.4314(15) 1_554 ?
Se3 Rb1 4.147(2) 3_545 ?
Se4 Ga1 2.3834(13) 3_455 ?
Se4 Ga1 2.3834(13) 4_465 ?
Se4 Ag1 2.6042(18) 1_455 ?
Se5 Ga4 2.3900(14) 4_465 ?
Se5 Ag2 2.6443(11) 3_545 ?
Se7 Ga2 2.3896(14) 4_565 ?
Se8 Ga4 2.3974(13) 2_575 ?
Se8 Ag3 2.5764(16) 1_554 ?
Se9 Ga2 2.3995(12) 2_575 ?
