#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000769.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_4000769
loop_
_publ_author_name
'He, Jun'
'Yee, Ka-Kit'
'Xu, Zhengtao'
'Zeller, Matthias'
'Hunter, Allen D.'
'Chui, Stephen Sin-Yin'
'Che, Chi-Ming'
_publ_section_title
;
 Thioether Side Chains Improve the Stability, Fluorescence, and Metal
 Uptake of a Metal--Organic Framework
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2940
_journal_paper_doi               10.1021/cm200557e
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'C42 H48 O13 S12 Zn4'
_chemical_formula_weight         1407.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                   25.559(6)
_cell_length_b                   25.559
_cell_length_c                   25.559
_cell_measurement_reflns_used    433
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.80
_cell_measurement_theta_min      2.25
_cell_volume                     16697(4)
_computing_cell_refinement       'Apex2 v2008.2-4'
_computing_data_collection       'Apex2 v2008.2-4 (Bruker, 2008)'
_computing_data_reduction        'Apex2 v2008.2-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6397
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2008.2-4 (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.2272
_refine_ls_R_factor_gt           0.0948
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2878
_refine_ls_wR_factor_ref         0.3330
_reflns_number_gt                372
_reflns_number_total             1306
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cm200557e_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        16696(4)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4000769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.29360(3) 0.70640(3) 0.29360(3) 0.0959(6) Uani 1 6 d S . .
O1 O 0.2500 0.7500 0.2500 0.086(4) Uani 1 24 d S . .
O2 O 0.2807(2) 0.7193(2) 0.3644(3) 0.191(3) Uani 1 2 d S . .
C2 C 0.2500 0.7500 0.4476(4) 0.146(5) Uani 1 4 d SD . .
C1 C 0.2500 0.7500 0.3863(4) 0.160(5) Uani 1 4 d S . .
C3A C 0.2962(5) 0.7368(16) 0.4797(7) 0.152(10) Uani 0.25 1 d PDU A -1
H3A H 0.3316(8) 0.734(11) 0.4712(12) 0.182 Uiso 0.125 1 d PD B -1
S1A S 0.3558(7) 0.7335(11) 0.4467(7) 0.212(9) Uani 0.125 1 d PDU A -1
C3B C 0.2937(7) 0.7209(13) 0.4721(8) 0.152(10) Uani 0.25 1 d PD A -2
H3B H 0.3221(11) 0.6989(19) 0.4664(14) 0.182 Uiso 0.125 1 d PD C -2
S1B S 0.3421(8) 0.6818(9) 0.4442(7) 0.212(9) Uani 0.125 1 d PDU A -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O2 Zn1 O2 108.1(2) 6_566 .
O2 Zn1 O2 108.1(2) 6_566 12_665
O2 Zn1 O2 108.1(2) . 12_665
O2 Zn1 O1 110.8(2) 6_566 .
O2 Zn1 O1 110.8(2) . .
O2 Zn1 O1 110.8(2) 12_665 .
O2 Zn1 Zn1 124.04(18) 6_566 74_565
O2 Zn1 Zn1 75.5(2) . 74_565
O2 Zn1 Zn1 124.04(18) 12_665 74_565
O1 Zn1 Zn1 35.3 . 74_565
O2 Zn1 Zn1 75.5(2) 6_566 28_565
O2 Zn1 Zn1 124.04(18) . 28_565
O2 Zn1 Zn1 124.04(18) 12_665 28_565
O1 Zn1 Zn1 35.3 . 28_565
Zn1 Zn1 Zn1 60.0 74_565 28_565
O2 Zn1 Zn1 124.04(18) 6_566 51
O2 Zn1 Zn1 124.04(18) . 51
O2 Zn1 Zn1 75.5(2) 12_665 51
O1 Zn1 Zn1 35.3 . 51
Zn1 Zn1 Zn1 60.0 74_565 51
Zn1 Zn1 Zn1 60.0 28_565 51
Zn1 O1 Zn1 109.5 . 28_565
Zn1 O1 Zn1 109.5 . 74_565
Zn1 O1 Zn1 109.5 28_565 74_565
Zn1 O1 Zn1 109.5 . 51
Zn1 O1 Zn1 109.471(1) 28_565 51
Zn1 O1 Zn1 109.5 74_565 51
C1 O2 Zn1 131.2(8) . .
C3A C2 C3A 112.5(16) 182_455 109_665
C3A C2 C3A 112.5(16) 74_565 .
C3B C2 C3B 125(2) . 182_455
C3B C2 C3B 125(2) 74_565 109_665
C3B C2 C3B 130.0(18) 182_455 109_665
C3A C2 C1 123.7(8) 182_455 .
C3A C2 C1 123.7(8) 74_565 .
C3A C2 C1 123.7(8) 109_665 .
C3A C2 C1 123.7(8) . .
C3B C2 C1 115.0(9) 74_565 .
C3B C2 C1 115.0(9) . .
C3B C2 C1 115.0(9) 182_455 .
C3B C2 C1 115.0(9) 109_665 .
O2 C1 O2 126.5(12) 74_565 .
O2 C1 C2 116.8(6) 74_565 .
O2 C1 C2 116.8(6) . .
C2 C3A S1A 116.2(14) . .
C2 C3A H3A 131(5) . .
C2 C3B S1B 130.6(16) . .
C2 C3B H3B 146(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.869(7) 6_566
Zn1 O2 1.869(7) .
Zn1 O2 1.869(7) 12_665
Zn1 O1 1.9302(14) .
Zn1 Zn1 3.152(2) 74_565
Zn1 Zn1 3.152(2) 28_565
Zn1 Zn1 3.152(2) 51
O1 Zn1 1.9303(14) 28_565
O1 Zn1 1.9303(14) 74_565
O1 Zn1 1.9304(14) 51
O2 C1 1.242(7) .
C2 C3A 1.478(15) 182_455
C2 C3A 1.478(15) 74_565
C2 C3A 1.478(15) 109_665
C2 C3A 1.478(15) .
C2 C3B 1.479(16) 74_565
C2 C3B 1.479(16) .
C2 C3B 1.479(16) 182_455
C2 C3B 1.479(16) 109_665
C2 C1 1.567(15) .
C1 O2 1.242(7) 74_565
C3A S1A 1.743(17) .
C3A H3A 0.931(11) .
S1A H3B 1.33(6) .
C3B S1B 1.744(18) .
C3B H3A 1.03(11) .
C3B H3B 0.931(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Zn1 O1 Zn1 0.0 6_566 28_565
O2 Zn1 O1 Zn1 120.0 . 28_565
O2 Zn1 O1 Zn1 -120.0 12_665 28_565
Zn1 Zn1 O1 Zn1 120.0 74_565 28_565
Zn1 Zn1 O1 Zn1 -120.0 51 28_565
O2 Zn1 O1 Zn1 -120.0 6_566 74_565
O2 Zn1 O1 Zn1 0.0 . 74_565
O2 Zn1 O1 Zn1 120.0 12_665 74_565
Zn1 Zn1 O1 Zn1 -120.0 28_565 74_565
Zn1 Zn1 O1 Zn1 120.0 51 74_565
O2 Zn1 O1 Zn1 120.0 6_566 51
O2 Zn1 O1 Zn1 -120.0 . 51
O2 Zn1 O1 Zn1 0.0 12_665 51
Zn1 Zn1 O1 Zn1 -120.0 74_565 51
Zn1 Zn1 O1 Zn1 120.0 28_565 51
O2 Zn1 O2 C1 121.6(3) 6_566 .
O2 Zn1 O2 C1 -121.6(3) 12_665 .
O1 Zn1 O2 C1 0.000(3) . .
Zn1 Zn1 O2 C1 -0.001(2) 74_565 .
Zn1 Zn1 O2 C1 37.12(9) 28_565 .
Zn1 Zn1 O2 C1 -37.12(9) 51 .
Zn1 O2 C1 O2 0.003(4) . 74_565
Zn1 O2 C1 C2 180.000(2) . .
C3A C2 C1 O2 -29.1(19) 182_455 74_565
C3A C2 C1 O2 29.1(19) 74_565 74_565
C3A C2 C1 O2 150.9(19) 109_665 74_565
C3A C2 C1 O2 -150.9(19) . 74_565
C3B C2 C1 O2 11.3(15) 74_565 74_565
C3B C2 C1 O2 -168.7(15) . 74_565
C3B C2 C1 O2 -11.3(15) 182_455 74_565
C3B C2 C1 O2 168.7(15) 109_665 74_565
C3A C2 C1 O2 150.9(19) 182_455 .
C3A C2 C1 O2 -150.9(19) 74_565 .
C3A C2 C1 O2 -29.1(19) 109_665 .
C3A C2 C1 O2 29.1(19) . .
C3B C2 C1 O2 -168.7(15) 74_565 .
C3B C2 C1 O2 11.3(15) . .
C3B C2 C1 O2 168.7(15) 182_455 .
C3B C2 C1 O2 -11.3(15) 109_665 .
C3A C2 C3A S1A -122.5(19) 182_455 .
C3A C2 C3A S1A -168(4) 74_565 .
C3A C2 C3A S1A 120(2) 109_665 .
C3B C2 C3A S1A -149(2) 74_565 .
C3B C2 C3A S1A 78(4) . .
C3B C2 C3A S1A -129(3) 182_455 .
C3B C2 C3A S1A 99(4) 109_665 .
C1 C2 C3A S1A 12(4) . .
C3A C2 C3B S1B -151(3) 182_455 .
C3A C2 C3B S1B 157(2) 74_565 .
C3A C2 C3B S1B 107(4) 109_665 .
C3A C2 C3B S1B -130(7) . .
C3B C2 C3B S1B 174(3) 74_565 .
C3B C2 C3B S1B -161.0(13) 182_455 .
C3B C2 C3B S1B 88(3) 109_665 .
C1 C2 C3B S1B -6(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.090 -0.047 -0.036 8051.5 292.0
