#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:38:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180190 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/86/7108645.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_7108645
loop_
_publ_author_name
'Yun-Nan Gong'
'Miao Meng'
'Di-Chang Zhong'
'Yong-Liang Huang'
'Long Jiang'
'Tong-Bu Lu'
_publ_section_title
;
 Counter-cation modulation of hydrogen and methane storage in a
 sodalite-type porous metal-organic framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              12002
_journal_paper_doi               10.1039/c2cc35461f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C56 H24 Cl Cu4 O16'
_chemical_formula_weight         1242.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_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            24
_cell_length_a                   41.4543(15)
_cell_length_b                   41.4543(15)
_cell_length_c                   41.4543(15)
_cell_measurement_temperature    173(2)
_cell_volume                     71238(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            90314
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.8210
_exptl_absorpt_correction_T_min  0.8039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (SHELDRICK,1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14901
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0353
_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)+(0.0514P)²+65.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2920
_reflns_number_total             3405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35461f.txt
_cod_data_source_block           l10231m
_cod_database_code               7108645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'x, -y, -z'
'y, x, -z+1/2'
'-x, y, -z'
'-y, -x, -z+1/2'
'z, x, y'
'-x, z, y+1/2'
'-z, -x, y'
'x, -z, y+1/2'
'z, -x, -y'
'x, z, -y+1/2'
'-z, x, -y'
'-x, -z, -y+1/2'
'y, z, x'
'-z+1/2, -y, -x'
'-z+1/2, y, x'
'z+1/2, y, -x'
'z+1/2, -y, x'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1'
'x, -y+1/2, -z+1/2'
'y, x+1/2, -z+1'
'-x, y+1/2, -z+1/2'
'-y, -x+1/2, -z+1'
'z, x+1/2, y+1/2'
'-x, z+1/2, y+1'
'-z, -x+1/2, y+1/2'
'x, -z+1/2, y+1'
'z, -x+1/2, -y+1/2'
'x, z+1/2, -y+1'
'-z, x+1/2, -y+1/2'
'-x, -z+1/2, -y+1'
'y, z+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'y, -z+1, -x+1'
'-y, -z+1, x+1'
'-y, z+1, -x+1'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1'
'x+1/2, -y, -z+1/2'
'y+1/2, x, -z+1'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x, -z+1'
'z+1/2, x, y+1/2'
'-x+1/2, z, y+1'
'-z+1/2, -x, y+1/2'
'x+1/2, -z, y+1'
'z+1/2, -x, -y+1/2'
'x+1/2, z, -y+1'
'-z+1/2, x, -y+1/2'
'-x+1/2, -z, -y+1'
'y+1/2, z, x+1/2'
'-z+1, -y, -x+1/2'
'-z+1, y, x+1/2'
'z+1, y, -x+1/2'
'z+1, -y, x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1/2, -z+1/2, x+1'
'-y+1/2, z+1/2, -x+1'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, -z+1/2'
'z+1/2, x+1/2, y'
'-x+1/2, z+1/2, y+1/2'
'-z+1/2, -x+1/2, y'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, -x+1/2, -y'
'x+1/2, z+1/2, -y+1/2'
'-z+1/2, x+1/2, -y'
'-x+1/2, -z+1/2, -y+1/2'
'y+1/2, z+1/2, x'
'-z+1, -y+1/2, -x'
'-z+1, y+1/2, x'
'z+1, y+1/2, -x'
'z+1, -y+1/2, x'
'y+1/2, -z+1, -x+1/2'
'-y+1/2, -z+1, x+1/2'
'-y+1/2, z+1, -x+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'-x, y, z'
'-y, -x, z-1/2'
'x, -y, z'
'y, x, z-1/2'
'-z, -x, -y'
'x, -z, -y-1/2'
'z, x, -y'
'-x, z, -y-1/2'
'-z, x, y'
'-x, -z, y-1/2'
'z, -x, y'
'x, z, y-1/2'
'-y, -z, -x'
'z-1/2, y, x'
'z-1/2, -y, -x'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'-y, z-1/2, x-1/2'
'y, z-1/2, -x-1/2'
'y, -z-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, z'
'x, -y+1/2, z+1/2'
'y, x+1/2, z'
'-z, -x+1/2, -y+1/2'
'x, -z+1/2, -y'
'z, x+1/2, -y+1/2'
'-x, z+1/2, -y'
'-z, x+1/2, y+1/2'
'-x, -z+1/2, y'
'z, -x+1/2, y+1/2'
'x, z+1/2, y'
'-y, -z+1/2, -x+1/2'
'z-1/2, y+1/2, x+1/2'
'z-1/2, -y+1/2, -x+1/2'
'-z-1/2, -y+1/2, x+1/2'
'-z-1/2, y+1/2, -x+1/2'
'-y, z, x'
'y, z, -x'
'y, -z, x'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, z'
'x+1/2, -y, z+1/2'
'y+1/2, x, z'
'-z+1/2, -x, -y+1/2'
'x+1/2, -z, -y'
'z+1/2, x, -y+1/2'
'-x+1/2, z, -y'
'-z+1/2, x, y+1/2'
'-x+1/2, -z, y'
'z+1/2, -x, y+1/2'
'x+1/2, z, y'
'-y+1/2, -z, -x+1/2'
'z, y, x+1/2'
'z, -y, -x+1/2'
'-z, -y, x+1/2'
'-z, y, -x+1/2'
'-y+1/2, z-1/2, x'
'y+1/2, z-1/2, -x'
'y+1/2, -z-1/2, x'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z-1/2'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z-1/2'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z-1/2'
'-z+1/2, -x+1/2, -y'
'x+1/2, -z+1/2, -y-1/2'
'z+1/2, x+1/2, -y'
'-x+1/2, z+1/2, -y-1/2'
'-z+1/2, x+1/2, y'
'-x+1/2, -z+1/2, y-1/2'
'z+1/2, -x+1/2, y'
'x+1/2, z+1/2, y-1/2'
'-y+1/2, -z+1/2, -x'
'z, y+1/2, x'
'z, -y+1/2, -x'
'-z, -y+1/2, x'
'-z, y+1/2, -x'
'-y+1/2, z, x-1/2'
'y+1/2, z, -x-1/2'
'y+1/2, -z, x-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
Cu1 Cu 0.262905(6) 0.190603(6) 0.0000 0.01762(10) Uani 1 2 d S
Cl1 Cl 0.2500 0.2500 0.0000 0.0400(3) Uani 1 8 d S
O1 O 0.23442(3) 0.17463(4) 0.03324(3) 0.0465(4) Uani 1 1 d .
C1 C 0.20807(4) 0.18324(4) 0.04406(4) 0.0283(4) Uani 1 1 d .
C2 C 0.19621(4) 0.16588(5) 0.07350(4) 0.0357(5) Uani 1 1 d .
C7 C 0.16920(4) 0.17675(5) 0.08944(4) 0.0387(5) Uani 1 1 d .
H7 H 0.1584 0.1947 0.0815 0.046 Uiso 1 1 calc R
C6 C 0.15746(5) 0.16165(5) 0.11729(5) 0.0402(5) Uani 1 1 d .
C5 C 0.17366(5) 0.13404(5) 0.12892(5) 0.0418(5) Uani 1 1 d .
C4 C 0.20130(6) 0.12362(6) 0.11241(6) 0.0619(8) Uani 1 1 d .
H4 H 0.2124 0.1057 0.1200 0.074 Uiso 1 1 calc R
C3 C 0.21242(5) 0.13914(6) 0.08546(5) 0.0553(7) Uani 1 1 d .
H3 H 0.2309 0.1317 0.0751 0.066 Uiso 1 1 calc R
O2 O 0.19033(3) 0.20463(4) 0.03349(4) 0.0528(4) 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
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'
Cl Cl 0.1484 0.1585 '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'
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 91.01(10) 99 .
O1 Cu1 O2 159.33(6) 99 50_554
O1 Cu1 O2 84.91(7) . 50_554
O1 Cu1 O2 84.91(7) 99 148
O1 Cu1 O2 159.33(6) . 148
O2 Cu1 O2 91.78(11) 50_554 148
O1 Cu1 Cl1 101.84(4) 99 .
O1 Cu1 Cl1 101.84(4) . .
O2 Cu1 Cl1 98.83(5) 50_554 .
O2 Cu1 Cl1 98.83(5) 148 .
Cu1 Cl1 Cu1 90.0 122 169
Cu1 Cl1 Cu1 90.0 122 .
Cu1 Cl1 Cu1 180.0 169 .
Cu1 Cl1 Cu1 180.000(11) 122 50_554
Cu1 Cl1 Cu1 90.0 169 50_554
Cu1 Cl1 Cu1 90.0 . 50_554
C1 O1 Cu1 134.54(13) . .
O2 C1 O1 127.38(16) . .
O2 C1 C2 116.05(15) . .
O1 C1 C2 116.57(16) . .
C7 C2 C3 118.96(16) . .
C7 C2 C1 120.03(16) . .
C3 C2 C1 121.01(16) . .
C2 C7 C6 122.15(17) . .
C2 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C7 C6 C5 118.61(17) . .
C7 C6 C5 121.43(17) . 9
C5 C6 C5 119.96(17) . 9
C4 C5 C6 118.13(17) . .
C4 C5 C6 121.84(17) . 17
C6 C5 C6 120.04(17) . 17
C3 C4 C5 121.89(18) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C4 C3 C2 120.24(17) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C1 O2 Cu1 138.82(12) . 122
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9320(12) 99
Cu1 O1 1.9320(12) .
Cu1 O2 1.9334(13) 50_554
Cu1 O2 1.9334(13) 148
Cu1 Cl1 2.5197(3) .
Cl1 Cu1 2.5197(3) 122
Cl1 Cu1 2.5197(3) 169
Cl1 Cu1 2.5197(3) 50_554
O1 C1 1.234(2) .
C1 O2 1.233(2) .
C1 C2 1.500(2) .
C2 C7 1.376(2) .
C2 C3 1.388(3) .
C7 C6 1.400(2) .
C7 H7 0.9300 .
C6 C5 1.412(3) .
C6 C5 1.460(3) 9
C5 C4 1.403(3) .
C5 C6 1.460(3) 17
C4 C3 1.369(3) .
C4 H4 0.9300 .
C3 H3 0.9300 .
O2 Cu1 1.9334(13) 122
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
O1 Cu1 Cl1 Cu1 46.79(5) 99 122
O1 Cu1 Cl1 Cu1 -46.79(5) . 122
O2 Cu1 Cl1 Cu1 -133.40(5) 50_554 122
O2 Cu1 Cl1 Cu1 133.40(5) 148 122
O1 Cu1 Cl1 Cu1 -133.21(5) 99 169
O1 Cu1 Cl1 Cu1 133.21(5) . 169
O2 Cu1 Cl1 Cu1 46.60(5) 50_554 169
O2 Cu1 Cl1 Cu1 -46.60(5) 148 169
O1 Cu1 Cl1 Cu1 -133.21(5) 99 50_554
O1 Cu1 Cl1 Cu1 133.21(5) . 50_554
O2 Cu1 Cl1 Cu1 46.60(5) 50_554 50_554
O2 Cu1 Cl1 Cu1 -46.60(5) 148 50_554
O1 Cu1 O1 C1 -74.1(2) 99 .
O2 Cu1 O1 C1 126.2(2) 50_554 .
O2 Cu1 O1 C1 -152.3(2) 148 .
Cl1 Cu1 O1 C1 28.2(2) . .
Cu1 O1 C1 O2 7.5(4) . .
Cu1 O1 C1 C2 -172.24(15) . .
O2 C1 C2 C7 -8.2(3) . .
O1 C1 C2 C7 171.6(2) . .
O2 C1 C2 C3 173.0(2) . .
O1 C1 C2 C3 -7.2(3) . .
C3 C2 C7 C6 -0.2(4) . .
C1 C2 C7 C6 -179.1(2) . .
C2 C7 C6 C5 -1.1(3) . .
C2 C7 C6 C5 179.5(2) . 9
C7 C6 C5 C4 1.7(4) . .
C5 C6 C5 C4 -178.96(18) 9 .
C7 C6 C5 C6 -178.63(15) . 17
C5 C6 C5 C6 0.8(5) 9 17
C6 C5 C4 C3 -0.9(4) . .
C6 C5 C4 C3 179.4(3) 17 .
C5 C4 C3 C2 -0.4(4) . .
C7 C2 C3 C4 1.0(4) . .
C1 C2 C3 C4 179.9(2) . .
O1 C1 O2 Cu1 -4.2(4) . 122
C2 C1 O2 Cu1 175.49(17) . 122
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 -0.020 -0.039 -0.023 37580 5727 ' '
2 0.250 0.250 0.250 1437 251 ' '
3 0.750 0.250 0.250 1437 251 ' '
4 0.250 0.250 0.750 1437 251 ' '
5 0.750 0.250 0.750 1437 251 ' '
6 0.250 0.750 0.250 1437 251 ' '
7 0.750 0.750 0.250 1437 251 ' '
8 0.250 0.750 0.750 1437 251 ' '
9 0.750 0.750 0.750 1437 251 ' '
