#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:34:44 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178905 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/34/4113419.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_4113419
loop_
_publ_author_name
'Nanfeng Zheng'
'Xianhui Bu'
'Pingyun Feng'
_publ_section_title
;
 Nonaqueous Synthesis and Selective Crystallization of Gallium Sulfide
 Clusters into Three-Dimensional Photoluminescent Superlattices
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1138
_journal_page_last               1139
_journal_paper_doi               10.1021/ja021274k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'Ga10 S18'
_chemical_formula_weight         1274.28
_chemical_name_common            UCR-7GaS-TETA
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.201(2)
_cell_length_b                   19.201(2)
_cell_length_c                   29.815(4)
_cell_measurement_temperature    293(2)
_cell_volume                     10992(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21638
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    5.501
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             4784
_refine_diff_density_max         1.719
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1362P)²+300.2449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2341
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                1369
_reflns_number_total             1812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja021274k_4.cif
_cod_data_source_block           UCR7GaSTETA
_cod_original_cell_volume        10991(2)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4113419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ga1 Ga 0.04281(7) 0.61749(7) 0.12529(5) 0.0287(6) Uani 1 1 d .
Ga2 Ga 0.16887(7) 0.66495(7) 0.03967(5) 0.0315(6) Uani 1 1 d .
Ga3 Ga 0.0000 0.7500 0.03492(6) 0.0292(6) Uani 1 2 d S
S4 S -0.04488(16) 0.66171(16) 0.07977(11) 0.0298(9) Uani 1 1 d .
S5 S 0.12790(19) 0.57473(17) 0.08284(12) 0.0397(10) Uani 1 1 d .
S6 S 0.08659(18) 0.70918(19) -0.00764(12) 0.0407(10) Uani 1 1 d .
S7 S -0.00068(19) 0.53137(18) 0.16741(12) 0.0375(9) Uani 1 1 d .
S8 S 0.2500 0.6056(2) 0.0000 0.0397(13) Uani 1 2 d S
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 0.0277(9) 0.0255(9) 0.0327(9) 0.0017(6) 0.0051(6) 0.0010(6)
Ga2 0.0307(9) 0.0283(9) 0.0356(10) -0.0019(6) 0.0095(6) 0.0009(6)
Ga3 0.0306(12) 0.0278(12) 0.0291(12) 0.000 0.000 0.0008(8)
S4 0.0309(18) 0.0276(18) 0.0309(19) 0.0018(14) 0.0012(14) -0.0011(14)
S5 0.040(2) 0.0270(18) 0.052(2) 0.0010(16) 0.0225(18) 0.0037(15)
S6 0.042(2) 0.048(2) 0.032(2) -0.0023(16) 0.0069(16) 0.0090(17)
S7 0.0368(19) 0.0301(18) 0.046(2) 0.0097(16) 0.0091(16) 0.0026(15)
S8 0.040(3) 0.029(3) 0.051(3) 0.000 0.026(3) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
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
S5 Ga1 S7 108.71(13) . .
S5 Ga1 S4 108.64(13) . 20_666
S7 Ga1 S4 110.61(14) . 20_666
S5 Ga1 S4 109.57(14) . .
S7 Ga1 S4 109.11(13) . .
S4 Ga1 S4 110.18(16) 20_666 .
S8 Ga2 S7 111.31(12) . 20_666
S8 Ga2 S6 109.92(10) . .
S7 Ga2 S6 111.93(14) 20_666 .
S8 Ga2 S5 98.56(14) . .
S7 Ga2 S5 111.45(14) 20_666 .
S6 Ga2 S5 112.95(15) . .
S6 Ga3 S6 110.8(2) . 10_464
S6 Ga3 S4 107.86(12) . 10_464
S6 Ga3 S4 110.29(12) 10_464 10_464
S6 Ga3 S4 110.29(12) . .
S6 Ga3 S4 107.86(12) 10_464 .
S4 Ga3 S4 109.77(17) 10_464 .
Ga1 S4 Ga1 109.00(13) 27_465 .
Ga1 S4 Ga3 109.05(13) 27_465 .
Ga1 S4 Ga3 109.50(13) . .
Ga1 S5 Ga2 106.98(15) . .
Ga3 S6 Ga2 107.14(15) . .
Ga1 S7 Ga2 105.73(14) . 27_465
Ga2 S8 Ga2 119.6(2) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 S5 2.224(4) .
Ga1 S7 2.238(4) .
Ga1 S4 2.321(3) 20_666
Ga1 S4 2.323(3) .
Ga2 S8 2.264(3) .
Ga2 S7 2.275(4) 20_666
Ga2 S6 2.282(4) .
Ga2 S5 2.297(4) .
Ga3 S6 2.234(3) .
Ga3 S6 2.234(3) 10_464
Ga3 S4 2.325(3) 10_464
Ga3 S4 2.325(3) .
S4 Ga1 2.321(3) 27_465
S7 Ga2 2.275(4) 27_465
S8 Ga2 2.264(3) 5
