#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:34:44 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178905 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/34/4113417.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_4113417
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            'Ga26 S51 Zn4'
_chemical_formula_weight         3709.26
_chemical_name_common            UCR-19ZnGaS-TETA
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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            4
_cell_length_a                   21.087(2)
_cell_length_b                   21.087(2)
_cell_length_c                   35.582(6)
_cell_measurement_temperature    293(2)
_cell_volume                     15822(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1258
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            31662
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         5.13
_exptl_absorpt_coefficient_mu    5.617
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             6968
_refine_diff_density_max         2.218
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1063P)²+200.1370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2197
_reflns_number_gt                2678
_reflns_number_total             5104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja021274k_2.cif
_cod_data_source_block           UCR19ZnGaSTETA
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4113417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-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'
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
Zn1 Zn 0.95869(9) 0.32896(9) 0.08727(5) 0.0257(5) Uani 1 1 d .
Ga7 Ga 0.92080(8) 0.21057(9) 0.01324(5) 0.0280(5) Uani 1 1 d .
Ga6 Ga 0.84077(8) 0.36608(8) 0.16188(5) 0.0275(5) Uani 1 1 d .
Ga5 Ga 0.80189(8) 0.24846(8) 0.08786(5) 0.0275(5) Uani 1 1 d .
Ga4 Ga 0.5000 0.2500 -0.04923(6) 0.0279(7) Uani 1 2 d S
Ga3 Ga 0.51405(8) 0.12403(8) -0.12530(5) 0.0259(5) Uani 1 1 d .
S41 S 1.0000 0.2500 0.1250 0.0229(18) Uani 1 4 d S
Ga2 Ga 0.63241(8) 0.14189(8) -0.05231(5) 0.0280(5) Uani 1 1 d .
Ga1 Ga 0.76916(8) 0.13148(9) 0.01653(5) 0.0292(5) Uani 1 1 d .
S34 S 0.87783(19) 0.29196(19) 0.04869(11) 0.0282(10) Uani 1 1 d .
S33 S 0.9181(2) 0.41007(19) 0.12440(11) 0.0291(10) Uani 1 1 d .
S32 S 1.03730(19) 0.37083(19) 0.04920(11) 0.0280(10) Uani 1 1 d .
S31 S 0.44349(19) 0.1790(2) -0.08705(11) 0.0277(9) Uani 1 1 d .
S29 S 1.0000 0.2500 -0.02321(15) 0.0369(16) Uani 1 2 d S
S28 S 0.7632(2) 0.3271(2) 0.12444(12) 0.0361(11) Uani 1 1 d .
S27 S 0.8427(2) 0.1736(2) -0.02378(11) 0.0329(11) Uani 1 1 d .
S26 S 0.7224(2) 0.2081(2) 0.05309(12) 0.0339(11) Uani 1 1 d .
S25 S 0.5807(2) 0.0689(2) -0.08900(12) 0.0359(11) Uani 1 1 d .
S24 S 0.4595(2) 0.0575(2) -0.16239(12) 0.0330(11) Uani 1 1 d .
S23 S 0.7991(2) 0.4416(2) 0.19842(12) 0.0347(11) Uani 1 1 d .
S22 S 0.6950(2) 0.0777(2) -0.01728(12) 0.0336(11) Uani 1 1 d .
S21 S 0.4338(2) 0.3049(2) -0.01260(11) 0.0388(12) Uani 1 1 d .
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'
Zn Zn 0.2839 1.4301 '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
S41 Zn1 S32 110.18(13) . .
S41 Zn1 S34 112.21(12) . .
S32 Zn1 S34 107.92(15) . .
S41 Zn1 S33 109.81(12) . .
S32 Zn1 S33 108.40(16) . .
S34 Zn1 S33 108.21(16) . .
S27 Ga7 S29 109.31(17) . .
S27 Ga7 S34 106.83(17) . .
S29 Ga7 S34 109.11(14) . .
S27 Ga7 S32 110.26(16) . 6_654
S29 Ga7 S32 107.83(14) . 6_654
S34 Ga7 S32 113.44(15) . 6_654
S23 Ga6 S28 108.49(17) . .
S23 Ga6 S33 109.17(17) . .
S28 Ga6 S33 108.50(17) . .
S23 Ga6 S32 107.53(17) . 12_756
S28 Ga6 S32 110.16(17) . 12_756
S33 Ga6 S32 112.90(16) . 12_756
S26 Ga5 S28 108.98(17) . .
S26 Ga5 S33 107.54(17) . 12_756
S28 Ga5 S33 109.23(17) . 12_756
S26 Ga5 S34 109.52(16) . .
S28 Ga5 S34 107.83(17) . .
S33 Ga5 S34 113.67(16) 12_756 .
S21 Ga4 S21 108.6(2) 6_554 .
S21 Ga4 S31 108.82(16) 6_554 .
S21 Ga4 S31 110.42(16) . .
S21 Ga4 S31 110.42(16) 6_554 6_554
S21 Ga4 S31 108.82(16) . 6_554
S31 Ga4 S31 109.8(2) . 6_554
S25 Ga3 S24 109.69(17) . .
S25 Ga3 S31 109.69(17) . 16_655
S24 Ga3 S31 108.68(17) . 16_655
S25 Ga3 S31 108.87(17) . .
S24 Ga3 S31 109.16(17) . .
S31 Ga3 S31 110.7(2) 16_655 .
Zn1 S41 Zn1 108.91(9) 15_665 12_756
Zn1 S41 Zn1 109.75(4) 15_665 6_654
Zn1 S41 Zn1 109.75(4) 12_756 6_654
Zn1 S41 Zn1 109.75(4) 15_665 .
Zn1 S41 Zn1 109.75(4) 12_756 .
Zn1 S41 Zn1 108.91(9) 6_654 .
S22 Ga2 S21 108.05(17) . 6_554
S22 Ga2 S24 110.63(17) . 16_655
S21 Ga2 S24 111.88(18) 6_554 16_655
S22 Ga2 S25 100.94(16) . .
S21 Ga2 S25 113.04(18) 6_554 .
S24 Ga2 S25 111.71(17) 16_655 .
S22 Ga1 S27 109.10(17) . .
S22 Ga1 S23 99.11(16) . 12_756
S27 Ga1 S23 112.94(17) . 12_756
S22 Ga1 S26 110.82(17) . .
S27 Ga1 S26 111.83(17) . .
S23 Ga1 S26 112.32(17) 12_756 .
Ga5 S34 Ga7 107.79(17) . .
Ga5 S34 Zn1 106.57(17) . .
Ga7 S34 Zn1 106.48(17) . .
Ga6 S33 Ga5 108.88(17) . 15_665
Ga6 S33 Zn1 107.08(17) . .
Ga5 S33 Zn1 108.42(18) 15_665 .
Ga6 S32 Zn1 107.32(17) 15_665 .
Ga6 S32 Ga7 108.46(17) 15_665 6_654
Zn1 S32 Ga7 108.28(17) . 6_654
Ga3 S31 Ga3 108.90(16) 11_665 .
Ga3 S31 Ga4 108.83(18) 11_665 .
Ga3 S31 Ga4 109.25(17) . .
Ga7 S29 Ga7 110.4(2) 6_654 .
Ga5 S28 Ga6 110.16(18) . .
Ga7 S27 Ga1 105.26(17) . .
Ga5 S26 Ga1 104.97(18) . .
Ga3 S25 Ga2 106.20(18) . .
Ga3 S24 Ga2 107.25(18) . 11_665
Ga6 S23 Ga1 106.02(18) . 15_665
Ga2 S22 Ga1 113.21(19) . .
Ga4 S21 Ga2 106.03(18) . 6_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 S41 2.3096(18) .
Zn1 S32 2.316(4) .
Zn1 S34 2.324(4) .
Zn1 S33 2.325(4) .
Ga7 S27 2.248(4) .
Ga7 S29 2.272(4) .
Ga7 S34 2.315(4) .
Ga7 S32 2.316(4) 6_654
Ga6 S23 2.235(4) .
Ga6 S28 2.264(5) .
Ga6 S33 2.301(4) .
Ga6 S32 2.310(4) 12_756
Ga5 S26 2.250(4) .
Ga5 S28 2.260(5) .
Ga5 S33 2.306(4) 12_756
Ga5 S34 2.313(4) .
Ga4 S21 2.233(4) 6_554
Ga4 S21 2.233(4) .
Ga4 S31 2.339(4) .
Ga4 S31 2.339(4) 6_554
Ga3 S25 2.234(5) .
Ga3 S24 2.243(4) .
Ga3 S31 2.320(4) 16_655
Ga3 S31 2.326(4) .
S41 Zn1 2.3096(18) 15_665
S41 Zn1 2.3096(18) 12_756
S41 Zn1 2.3096(18) 6_654
Ga2 S22 2.265(4) .
Ga2 S21 2.282(5) 6_554
Ga2 S24 2.284(5) 16_655
Ga2 S25 2.294(5) .
Ga1 S22 2.275(4) .
Ga1 S27 2.292(5) .
Ga1 S23 2.293(5) 12_756
Ga1 S26 2.297(5) .
S33 Ga5 2.306(4) 15_665
S32 Ga6 2.310(4) 15_665
S32 Ga7 2.316(4) 6_654
S31 Ga3 2.320(4) 11_665
S29 Ga7 2.272(4) 6_654
S24 Ga2 2.284(5) 11_665
S23 Ga1 2.293(5) 15_665
S21 Ga2 2.282(5) 6_554
