#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/85/4508543.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_4508543
loop_
_publ_author_name
'Wang, Ziqi'
'Li, Xiang'
'Cui, Yuanjing'
'Yang, Yu'
'Pan, Hongge'
'Wang, Zhiyu'
'Wu, Chuande'
'Chen, Banglin'
'Qian, Guodong'
_publ_section_title
;
 A Metal--Organic Framework with Open Metal Sites for Enhanced Confinement
 of Sulfur and Lithium--Sulfur Battery of Long Cycling Life
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5116
_journal_paper_doi               10.1021/cg401304x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C18 H6 Cu3 O12 S12.5'
_chemical_formula_weight         1005.60
_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            16
_cell_length_a                   26.3657(9)
_cell_length_b                   26.3657(9)
_cell_length_c                   26.3657(9)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      4.02
_cell_volume                     18328.1(11)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       3
_diffrn_reflns_number            990
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         4.02
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0756
_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)+(0.0896P)²+83.3530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2365
_reflns_number_gt                607
_reflns_number_total             990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401304x_si_002.cif
_cod_data_source_block           New
_cod_original_sg_symbol_H-M      Fm-3m
_cod_original_formula_sum        'C18 H6 Cu3 O12 S12.50'
_cod_database_code               4508543
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
Cu1 Cu 0.28491(4) 0.71509(4) 0.0000 0.0502(7) Uani 1 4 d S
O1 O 0.24354(17) 0.68321(17) 0.05255(17) 0.0670(14) Uani 1 1 d .
C1 C 0.2041(3) 0.7041(3) 0.0692(3) 0.059(2) Uani 1 2 d S
C2 C 0.1784(2) 0.6784(2) 0.1141(3) 0.061(2) Uani 1 2 d S
C3 C 0.1358(2) 0.7004(4) 0.1358(2) 0.064(2) Uani 1 2 d S
H3A H 0.1220 0.7298 0.1220 0.076 Uiso 1 2 calc SR
S1 S 0.3459(4) 0.6541(4) 0.0000 0.172(6) Uani 0.50 4 d SP
S2 S 0.2388(10) 0.5629(6) 0.0000 0.148(7) Uani 0.25 2 d SP
S3 S 0.1689(12) 0.5857(7) 0.0000 0.187(11) Uani 0.25 2 d SP
S4 S 0.1335(16) 0.5473(16) 0.0647(11) 0.26(3) Uani 0.13 1 d P
S5 S 0.1056(9) 0.8361(13) 0.1056(9) 0.253(16) Uiso 0.25 2 d SP
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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 O1 90.4(3) . 98
O1 Cu1 O1 88.7(3) . 109_665
O1 Cu1 O1 169.6(3) 98 109_665
O1 Cu1 O1 169.6(3) . 14_665
O1 Cu1 O1 88.7(3) 98 14_665
O1 Cu1 O1 90.4(3) 109_665 14_665
O1 Cu1 S1 95.20(13) . .
O1 Cu1 S1 95.19(13) 98 .
O1 Cu1 S1 95.19(13) 109_665 .
O1 Cu1 S1 95.19(13) 14_665 .
O1 Cu1 Cu1 84.81(13) . 169_565
O1 Cu1 Cu1 84.81(13) 98 169_565
O1 Cu1 Cu1 84.80(13) 109_665 169_565
O1 Cu1 Cu1 84.80(13) 14_665 169_565
S1 Cu1 Cu1 179.999(1) . 169_565
C1 O1 Cu1 121.4(5) . .
O1 C1 O1 127.2(9) 182_455 .
O1 C1 C2 116.4(4) 182_455 .
O1 C1 C2 116.4(4) . .
C3 C2 C3 120.5(9) . 81_455
C3 C2 C1 119.6(5) . .
C3 C2 C1 119.6(5) 81_455 .
C2 C3 C2 119.4(9) . 29_554
S3 S2 S2 102.7(4) . 41
S3 S2 S2 102.7(4) . 139_554
S2 S2 S2 89.997(2) 41 139_554
S4 S3 S4 98(2) 41 139_554
S4 S3 S2 115.6(18) 41 .
S4 S3 S2 115.6(18) 139_554 .
S4 S3 S4 10.8(15) 41 98
S4 S3 S4 101.0(18) 139_554 98
S2 S3 S4 105.2(18) . 98
S4 S3 S4 101.0(18) 41 .
S4 S3 S4 10.8(15) 139_554 .
S2 S3 S4 105.2(18) . .
S4 S3 S4 102.1(15) 98 .
S4 S4 S3 140.4(17) 139_554 139_554
S4 S4 S3 28.8(17) 139_554 .
S3 S4 S3 112(3) 139_554 .
S4 S4 S4 134.998(14) 139_554 99_565
S3 S4 S4 41.1(11) 139_554 99_565
S3 S4 S4 117.5(12) . 99_565
S5 S5 S5 60.000(3) 12_665 6_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.953(4) .
Cu1 O1 1.953(4) 98
Cu1 O1 1.953(4) 109_665
Cu1 O1 1.953(4) 14_665
Cu1 S1 2.273(14) .
Cu1 Cu1 2.603(3) 169_565
O1 C1 1.256(6) .
C1 O1 1.256(6) 182_455
C1 C2 1.525(12) .
C2 C3 1.386(6) .
C2 C3 1.386(6) 81_455
C3 C2 1.386(6) 29_554
S2 S3 1.94(4) .
S2 S2 2.35(2) 41
S2 S2 2.35(2) 139_554
S3 S4 1.66(5) 41
S3 S4 1.66(5) 139_554
S3 S4 2.19(4) 98
S3 S4 2.19(4) .
S4 S4 0.65(9) 139_554
S4 S3 1.66(5) 139_554
S4 S4 2.50(8) 99_565
S5 S5 2.17(6) 12_665
S5 S5 2.17(6) 6_566
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
_platon_squeeze_void_content
1 0.000 0.000 0.000 406 45 ' '
2 0.500 0.000 0.000 66 7 ' '
3 0.500 0.000 0.500 406 45 ' '
4 0.000 0.000 0.500 66 7 ' '
5 0.250 0.250 0.250 193 23 ' '
6 0.750 0.250 0.250 193 23 ' '
7 0.250 0.250 0.750 193 23 ' '
8 0.750 0.250 0.750 193 23 ' '
9 0.500 0.500 0.000 406 45 ' '
10 0.000 0.500 0.500 406 45 ' '
11 0.000 0.500 0.000 66 7 ' '
12 0.500 0.500 0.500 66 7 ' '
13 0.250 0.750 0.250 193 23 ' '
14 0.750 0.750 0.250 193 23 ' '
15 0.250 0.750 0.750 193 23 ' '
16 0.750 0.750 0.750 193 23 ' '
