#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/36/4123673.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_4123673
loop_
_publ_author_name
'Lin, Qipu'
'Bu, Xianhui'
'Mao, Chengyu'
'Zhao, Xiang'
'Sasan, Koroush'
'Feng, Pingyun'
_publ_section_title
;
 Mimicking high-silica zeolites: highly stable germanium- and tin-rich
 zeolite-type chalcogenides.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6184
_journal_page_last               6187
_journal_paper_doi               10.1021/jacs.5b03550
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'Ge4 S8'
_chemical_formula_sum            'Ge4 S8'
_chemical_formula_weight         547.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   none
_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                   21.5240(2)
_cell_length_b                   21.5240(2)
_cell_length_c                   11.1160(2)
_cell_measurement_reflns_used    3224
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.68
_cell_volume                     5149.85(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15465
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    5.247
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      1.3
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2048.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.241
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0568
_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)+(0.0826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                3422
_reflns_number_total             5915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b03550_si_002.cif
_cod_data_source_block           CPM-123-ZnGeS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123670--4123675.cif.
;
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               4123673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Ge1 Ge 0.82390(5) 0.41627(4) 0.84360(11) 0.0521(3) Uani 1 1 d
Ge2 Ge 0.91622(4) 0.32389(5) 0.65642(11) 0.0521(3) Uani 1 1 d
Ge3 Ge 0.82243(5) 0.25369(5) 0.87555(10) 0.0515(3) Uani 1 1 d
Ge4 Ge 0.75378(5) 0.32238(5) 0.62428(10) 0.0521(3) Uani 1 1 d
S1 S 0.91581(11) 0.41568(11) 0.7505(3) 0.0576(7) Uani 1 1 d
S2 S 0.81581(12) 0.34129(11) 0.9845(2) 0.0543(6) Uani 1 1 d
S3 S 0.74383(12) 0.41558(11) 0.7148(3) 0.0564(7) Uani 1 1 d
S4 S 0.91560(11) 0.24382(12) 0.7849(2) 0.0560(7) Uani 1 1 d
S5 S 0.84137(11) 0.31556(12) 0.5155(2) 0.0536(6) Uani 1 1 d
S6 S 0.74197(12) 0.24212(12) 0.7504(2) 0.0558(6) Uani 1 1 d
S7 S 0.81743(12) 0.49995(12) 0.9623(2) 0.0583(7) Uani 1 1 d
S8 S 0.82813(12) 0.17178(12) 0.9997(3) 0.0585(7) 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
Ge1 0.0517(6) 0.0429(6) 0.0616(7) -0.0060(5) 0.0055(5) -0.0023(4)
Ge2 0.0435(6) 0.0513(6) 0.0615(7) -0.0061(5) 0.0059(5) -0.0027(4)
Ge3 0.0548(6) 0.0506(6) 0.0492(7) 0.0074(5) -0.0019(5) -0.0051(5)
Ge4 0.0507(6) 0.0543(6) 0.0512(7) 0.0020(5) -0.0072(6) -0.0052(5)
S1 0.0447(13) 0.0452(13) 0.0830(18) -0.0113(14) 0.0114(14) 0.0003(10)
S2 0.0615(16) 0.0496(15) 0.0517(14) 0.0066(12) -0.0009(13) -0.0032(12)
S3 0.0569(15) 0.0459(14) 0.0665(17) -0.0062(12) 0.0002(13) -0.0008(11)
S4 0.0466(14) 0.0575(15) 0.0640(16) -0.0002(13) 0.0059(12) -0.0009(11)
S5 0.0500(15) 0.0596(16) 0.0511(14) 0.0012(12) -0.0071(12) -0.0038(12)
S6 0.0603(15) 0.0598(15) 0.0473(13) 0.0079(13) -0.0081(13) -0.0115(12)
S7 0.0764(18) 0.0523(16) 0.0462(14) 0.0001(12) 0.0037(13) -0.0003(14)
S8 0.0532(15) 0.0549(15) 0.0674(17) 0.0059(14) 0.0062(14) 0.0081(11)
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'
Ge Ge 0.1547 1.8001 '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
S1 Ge1 S7 109.46(10) . .
S1 Ge1 S3 112.66(11) . .
S7 Ge1 S3 109.53(10) . .
S1 Ge1 S2 112.72(10) . .
S7 Ge1 S2 99.29(10) . .
S3 Ge1 S2 112.31(10) . .
S1 Ge2 S4 112.46(11) . .
S1 Ge2 S7 109.49(10) . 8_646
S4 Ge2 S7 109.44(10) . 8_646
S1 Ge2 S5 113.12(10) . .
S4 Ge2 S5 112.20(10) . .
S7 Ge2 S5 99.30(10) 8_646 .
S6 Ge3 S8 109.75(10) . .
S6 Ge3 S2 112.34(10) . .
S8 Ge3 S2 109.36(10) . .
S6 Ge3 S4 113.61(11) . .
S8 Ge3 S4 98.77(10) . .
S2 Ge3 S4 112.13(10) . .
S6 Ge4 S5 112.46(10) . .
S6 Ge4 S8 109.89(10) . 6_654
S5 Ge4 S8 109.34(10) . 6_654
S6 Ge4 S3 113.34(11) . .
S5 Ge4 S3 112.23(10) . .
S8 Ge4 S3 98.68(10) 6_654 .
Ge1 S1 Ge2 103.03(10) . .
Ge3 S2 Ge1 102.77(11) . .
Ge1 S3 Ge4 102.60(11) . .
Ge2 S4 Ge3 102.59(10) . .
Ge4 S5 Ge2 102.77(11) . .
Ge3 S6 Ge4 102.46(10) . .
Ge1 S7 Ge2 107.29(12) . 7_566
Ge3 S8 Ge4 107.02(11) . 6_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 S1 2.233(3) .
Ge1 S7 2.237(3) .
Ge1 S3 2.241(3) .
Ge1 S2 2.256(3) .
Ge2 S1 2.235(3) .
Ge2 S4 2.238(3) .
Ge2 S7 2.240(3) 8_646
Ge2 S5 2.254(3) .
Ge3 S6 2.235(3) .
Ge3 S8 2.242(3) .
Ge3 S2 2.246(3) .
Ge3 S4 2.254(3) .
Ge4 S6 2.239(3) .
Ge4 S5 2.244(3) .
Ge4 S8 2.245(3) 6_654
Ge4 S3 2.254(3) .
S7 Ge2 2.240(3) 7_566
S8 Ge4 2.245(3) 6_655
