#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:34:44 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178905 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/34/4113416.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_4113416
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 S19'
_chemical_formula_weight         1306.34
_chemical_name_common            UCR-18GaS-AEP
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 115.992(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.903(5)
_cell_length_b                   18.501(3)
_cell_length_c                   21.183(3)
_cell_measurement_temperature    293(2)
_cell_volume                     12647(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21880
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    4.814
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             4912
_refine_diff_density_max         2.184
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                3951
_reflns_number_total             6514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja021274k_1.cif
_cod_data_source_block           UCR18GaSAEP
_cod_original_cell_volume        12648(3)
_cod_database_code               4113416
loop_
_symmetry_equiv_pos_as_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ga1 Ga 0.21644(5) 0.71945(9) 0.72332(9) 0.0354(5) Uani 1 1 d .
Ga2 Ga 0.12678(5) 0.59039(9) 0.67555(9) 0.0350(5) Uani 1 1 d .
Ga3 Ga 0.05054(5) 0.73855(9) 0.57753(9) 0.0387(5) Uani 1 1 d .
Ga4 Ga 0.12749(5) 0.76686(9) 0.76690(9) 0.0355(5) Uani 1 1 d .
Ga5 Ga 0.13982(5) 0.69344(9) 0.53233(9) 0.0367(5) Uani 1 1 d .
Ga6 Ga 0.14060(5) 0.86880(9) 0.62382(9) 0.0388(5) Uani 1 1 d .
Ga7 Ga 0.21116(5) 0.55173(9) 0.63205(9) 0.0380(5) Uani 1 1 d .
Ga8 Ga 0.04296(5) 0.64115(10) 0.71811(10) 0.0409(5) Uani 1 1 d .
Ga9 Ga 0.21328(5) 0.89062(9) 0.80449(9) 0.0384(5) Uani 1 1 d .
Ga10 Ga 0.06741(6) 0.83368(10) 0.44435(9) 0.0470(6) Uani 1 1 d .
S31 S 0.16874(12) 0.6731(2) 0.7599(2) 0.0355(10) Uani 1 1 d .
S32 S 0.09241(12) 0.8239(2) 0.6589(2) 0.0390(11) Uani 1 1 d .
S33 S 0.09141(12) 0.6464(2) 0.5673(2) 0.0377(10) Uani 1 1 d .
S34 S 0.18166(12) 0.7761(2) 0.6149(2) 0.0374(10) Uani 1 1 d .
S21 S 0.18019(14) 0.9520(2) 0.7003(2) 0.0452(12) Uani 1 1 d .
S22 S 0.25627(13) 0.8030(2) 0.7987(2) 0.0483(12) Uani 1 1 d .
S23 S 0.16705(13) 0.8494(2) 0.8440(2) 0.0419(11) Uani 1 1 d .
S24 S 0.16355(13) 0.4986(2) 0.6618(2) 0.0431(11) Uani 1 1 d .
S25 S 0.25491(13) 0.6267(2) 0.7181(2) 0.0442(11) Uani 1 1 d .
S26 S 0.18033(14) 0.6062(2) 0.5245(2) 0.0477(12) Uani 1 1 d .
S27 S 0.08143(13) 0.7225(2) 0.8027(2) 0.0437(11) Uani 1 1 d .
S28 S 0.10774(15) 0.9216(2) 0.5185(2) 0.0555(13) Uani 1 1 d .
S29 S 0.08105(14) 0.5458(2) 0.7099(2) 0.0466(12) Uani 1 1 d .
S210 S 0.00486(13) 0.6964(2) 0.6132(2) 0.0466(12) Uani 1 1 d .
S211 S 0.01734(13) 0.7912(3) 0.4726(2) 0.0532(13) Uani 1 1 d .
S212 S 0.24799(13) 0.4660(2) 0.6065(2) 0.0427(11) Uani 1 1 d .
S213 S 0.10514(14) 0.7443(2) 0.4260(2) 0.0506(12) Uani 1 1 d .
S214 S 0.0000 0.5779(3) 0.7500 0.0511(18) Uani 1 2 d S
S11 S 0.03442(17) 0.8957(3) 0.3414(3) 0.0723(16) Uani 1 1 d .
S12 S 0.0000 0.8272(3) 0.2500 0.056(2) Uani 1 2 d S
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
S22 Ga1 S25 110.54(17) . .
S22 Ga1 S34 107.01(17) . .
S25 Ga1 S34 111.85(16) . .
S22 Ga1 S31 110.54(17) . .
S25 Ga1 S31 107.11(17) . .
S34 Ga1 S31 109.82(15) . .
S29 Ga2 S24 108.79(17) . .
S29 Ga2 S33 109.00(17) . .
S24 Ga2 S33 107.90(16) . .
S29 Ga2 S31 108.29(17) . .
S24 Ga2 S31 112.08(16) . .
S33 Ga2 S31 110.71(15) . .
S210 Ga3 S211 109.86(18) . .
S210 Ga3 S33 111.33(17) . .
S211 Ga3 S33 108.13(17) . .
S210 Ga3 S32 108.57(17) . .
S211 Ga3 S32 109.25(17) . .
S33 Ga3 S32 109.70(16) . .
S23 Ga4 S27 109.17(17) . .
S23 Ga4 S32 107.79(16) . .
S27 Ga4 S32 109.61(17) . .
S23 Ga4 S31 109.73(16) . .
S27 Ga4 S31 109.37(17) . .
S32 Ga4 S31 111.15(15) . .
S26 Ga5 S213 108.75(17) . .
S26 Ga5 S34 107.86(17) . .
S213 Ga5 S34 111.83(17) . .
S26 Ga5 S33 110.77(17) . .
S213 Ga5 S33 108.16(17) . .
S34 Ga5 S33 109.49(16) . .
S21 Ga6 S28 108.19(17) . .
S21 Ga6 S32 109.95(17) . .
S28 Ga6 S32 109.53(17) . .
S21 Ga6 S34 110.05(17) . .
S28 Ga6 S34 108.48(18) . .
S32 Ga6 S34 110.58(16) . .
S212 Ga7 S25 110.19(17) . .
S212 Ga7 S26 98.50(16) . .
S25 Ga7 S26 113.04(18) . .
S212 Ga7 S24 110.42(16) . .
S25 Ga7 S24 112.16(17) . .
S26 Ga7 S24 111.74(18) . .
S214 Ga8 S210 109.08(14) . .
S214 Ga8 S27 111.31(15) . .
S210 Ga8 S27 111.60(17) . .
S214 Ga8 S29 97.60(18) . .
S210 Ga8 S29 113.31(18) . .
S27 Ga8 S29 113.10(17) . .
S212 Ga9 S22 107.44(17) 4_556 .
S212 Ga9 S21 111.45(16) 4_556 .
S22 Ga9 S21 112.18(17) . .
S212 Ga9 S23 100.35(16) 4_556 .
S22 Ga9 S23 113.51(18) . .
S21 Ga9 S23 111.26(17) . .
S211 Ga10 S213 113.14(18) . .
S211 Ga10 S11 106.6(2) . .
S213 Ga10 S11 107.5(2) . .
S211 Ga10 S28 113.69(19) . .
S213 Ga10 S28 112.93(19) . .
S11 Ga10 S28 101.93(19) . .
Ga4 S31 Ga1 109.16(17) . .
Ga4 S31 Ga2 108.80(17) . .
Ga1 S31 Ga2 107.99(17) . .
Ga6 S32 Ga4 108.65(17) . .
Ga6 S32 Ga3 109.61(18) . .
Ga4 S32 Ga3 108.35(17) . .
Ga2 S33 Ga3 109.29(17) . .
Ga2 S33 Ga5 108.57(17) . .
Ga3 S33 Ga5 110.13(17) . .
Ga5 S34 Ga6 108.95(17) . .
Ga5 S34 Ga1 109.76(17) . .
Ga6 S34 Ga1 109.68(17) . .
Ga6 S21 Ga9 104.69(17) . .
Ga1 S22 Ga9 107.12(18) . .
Ga4 S23 Ga9 106.95(18) . .
Ga2 S24 Ga7 105.30(17) . .
Ga1 S25 Ga7 106.40(17) . .
Ga5 S26 Ga7 106.96(18) . .
Ga4 S27 Ga8 104.82(18) . .
Ga6 S28 Ga10 105.86(19) . .
Ga2 S29 Ga8 106.90(18) . .
Ga3 S210 Ga8 105.76(17) . .
Ga3 S211 Ga10 105.92(18) . .
Ga9 S212 Ga7 116.05(18) 4_546 .
Ga5 S213 Ga10 104.05(19) . .
Ga8 S214 Ga8 117.7(3) . 2_556
S12 S11 Ga10 114.2(3) . .
S11 S12 S11 109.2(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 S22 2.232(5) .
Ga1 S25 2.236(4) .
Ga1 S34 2.328(4) .
Ga1 S31 2.330(4) .
Ga2 S29 2.226(4) .
Ga2 S24 2.246(4) .
Ga2 S33 2.321(4) .
Ga2 S31 2.333(4) .
Ga3 S210 2.226(5) .
Ga3 S211 2.234(5) .
Ga3 S33 2.321(4) .
Ga3 S32 2.336(4) .
Ga4 S23 2.232(4) .
Ga4 S27 2.255(4) .
Ga4 S32 2.326(4) .
Ga4 S31 2.327(4) .
Ga5 S26 2.227(4) .
Ga5 S213 2.248(5) .
Ga5 S34 2.313(4) .
Ga5 S33 2.336(4) .
Ga6 S21 2.235(4) .
Ga6 S28 2.239(5) .
Ga6 S32 2.315(4) .
Ga6 S34 2.323(4) .
Ga7 S212 2.277(4) .
Ga7 S25 2.281(5) .
Ga7 S26 2.286(5) .
Ga7 S24 2.286(5) .
Ga8 S214 2.263(4) .
Ga8 S210 2.278(5) .
Ga8 S27 2.284(5) .
Ga8 S29 2.284(5) .
Ga9 S212 2.267(4) 4_556
Ga9 S22 2.278(5) .
Ga9 S21 2.295(5) .
Ga9 S23 2.292(4) .
Ga10 S211 2.269(5) .
Ga10 S213 2.276(5) .
Ga10 S11 2.283(5) .
Ga10 S28 2.284(5) .
S212 Ga9 2.267(4) 4_546
S214 Ga8 2.263(4) 2_556
S11 S12 2.188(6) .
S12 S11 2.188(6) 2
