#------------------------------------------------------------------------------
#$Date: 2015-09-04 11:58:09 +0300 (Fri, 04 Sep 2015) $
#$Revision: 153938 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117756.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_7117756
loop_
_publ_author_name
'Yun-Wu Li'
'Jian Xu'
'Da-Cheng Li'
'Jian-Min Dou'
'Hui Yan'
'Tong-Liang Hu'
'Xian-He Bu'
_publ_section_title
;
 Two microporous MOFs constructed from different metal cluster SBUs for
 selective gas adsorption
;
_journal_name_full               Chem.Commun.
_journal_page_first              14211
_journal_paper_doi               10.1039/C5cc05097A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C54 H18 N0 O41 Zn9'
_chemical_formula_weight         1911.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-20 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.503(3)
_cell_length_b                   23.503(3)
_cell_length_c                   23.503(3)
_cell_measurement_temperature    293(2)
_cell_volume                     12983(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1211
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52094
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.7292
_exptl_absorpt_correction_T_min  0.6878
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3759
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0846
_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)+(0.1178P)²+27.5344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                3258
_reflns_number_total             3819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc05097a2.cif
_cod_data_source_block           2
_cod_database_code               7117756
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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-y+1/2, -z+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 1.0000 0.93640(5) 0.0399(3) Uani 1 2 d S . .
Zn2 Zn 0.76263(6) 0.70659(5) 0.82052(7) 0.0751(5) Uani 1 1 d . . .
O1 O 0.5637(3) 0.9441(3) 0.9525(3) 0.0667(19) Uani 1 1 d . . .
O1W O 0.5000 1.0000 0.8525(4) 0.093(3) Uani 1 2 d SU . .
O2 O 0.5573(3) 0.9350(3) 1.0477(3) 0.068(2) Uani 1 1 d . . .
O3 O 0.7426(3) 0.7585(3) 0.8840(3) 0.0661(19) Uani 1 1 d . . .
O4 O 0.6979(4) 0.8310(3) 0.8439(3) 0.083(2) Uani 1 1 d . . .
O5 O 0.6680(4) 0.7869(4) 1.1433(3) 0.092(3) Uani 1 1 d . . .
O6 O 0.7294(5) 0.7335(6) 1.0981(5) 0.136(4) Uani 1 1 d U . .
O2W O 0.7480(3) 0.7480(3) 0.7480(3) 0.053(2) Uani 1 3 d S . .
C1 C 0.6224(4) 0.8759(4) 0.9976(4) 0.053(2) Uani 1 1 d . . .
C2 C 0.6390(4) 0.8459(5) 1.0464(4) 0.059(3) Uani 1 1 d . . .
H2 H 0.6225 0.8554 1.0811 0.071 Uiso 1 1 calc R . .
C3 C 0.6780(5) 0.8037(4) 1.0447(4) 0.066(3) Uani 1 1 d . . .
C4 C 0.7048(4) 0.7910(4) 0.9921(4) 0.064(3) Uani 1 1 d . . .
H4 H 0.7339 0.7641 0.9904 0.077 Uiso 1 1 calc R . .
C5 C 0.6877(4) 0.8184(4) 0.9446(4) 0.046(2) Uani 1 1 d . . .
C6 C 0.6469(4) 0.8601(3) 0.9462(4) 0.054(2) Uani 1 1 d . . .
H6 H 0.6356 0.8779 0.9127 0.065 Uiso 1 1 calc R . .
C7 C 0.5774(4) 0.9233(4) 1.0007(6) 0.059(2) Uani 1 1 d . . .
C8 C 0.7107(4) 0.8013(4) 0.8851(4) 0.056(2) Uani 1 1 d . . .
C9 C 0.6938(6) 0.7738(6) 1.0976(5) 0.090(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'
N N 0.0061 0.0033 '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'
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
O1W Zn1 O1 100.8(2) . .
O1W Zn1 O1 100.8(2) . 2_675
O1 Zn1 O1 158.4(4) . 2_675
O1W Zn1 O2 100.4(2) . 3_577
O1 Zn1 O2 88.0(3) . 3_577
O1 Zn1 O2 88.2(3) 2_675 3_577
O1W Zn1 O2 100.4(2) . 4_657
O1 Zn1 O2 88.2(3) . 4_657
O1 Zn1 O2 88.0(3) 2_675 4_657
O2 Zn1 O2 159.2(4) 3_577 4_657
O1W Zn1 Zn1 180.000(2) . 3_577
O1 Zn1 Zn1 79.2(2) . 3_577
O1 Zn1 Zn1 79.2(2) 2_675 3_577
O2 Zn1 Zn1 79.6(2) 3_577 3_577
O2 Zn1 Zn1 79.6(2) 4_657 3_577
O5 Zn2 O4 120.1(4) 23_646 5
O5 Zn2 O3 103.2(4) 23_646 .
O4 Zn2 O3 101.8(3) 5 .
O5 Zn2 O2W 113.3(5) 23_646 .
O4 Zn2 O2W 109.3(3) 5 .
O3 Zn2 O2W 107.6(3) . .
O5 Zn2 Zn2 132.9(3) 23_646 5
O4 Zn2 Zn2 74.7(2) 5 5
O3 Zn2 Zn2 117.7(2) . 5
O2W Zn2 Zn2 34.63(15) . 5
O5 Zn2 Zn2 116.7(3) 23_646 9
O4 Zn2 Zn2 122.3(3) 5 9
O3 Zn2 Zn2 73.4(2) . 9
O2W Zn2 Zn2 34.63(15) . 9
Zn2 Zn2 Zn2 60.0 5 9
C7 O1 Zn1 126.9(6) . .
C7 O2 Zn1 125.2(6) . 3_577
C8 O3 Zn2 130.6(7) . .
C8 O4 Zn2 132.7(7) . 9
C9 O5 Zn2 116.3(8) . 18_665
Zn2 O2W Zn2 110.7(3) 5 .
Zn2 O2W Zn2 110.7(3) 5 9
Zn2 O2W Zn2 110.7(3) . 9
C6 C1 C2 117.6(8) . .
C6 C1 C7 121.3(9) . .
C2 C1 C7 121.0(9) . .
C3 C2 C1 122.3(9) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C2 C3 C4 118.7(8) . .
C2 C3 C9 119.8(9) . .
C4 C3 C9 121.5(9) . .
C5 C4 C3 119.2(8) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 121.8(8) . .
C4 C5 C8 121.2(8) . .
C6 C5 C8 116.9(8) . .
C5 C6 C1 120.3(9) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O2 C7 O1 127.9(8) . .
O2 C7 C1 117.9(10) . .
O1 C7 C1 114.1(9) . .
O4 C8 O3 125.8(9) . .
O4 C8 C5 118.5(8) . .
O3 C8 C5 115.7(8) . .
O6 C9 O5 119.3(11) . .
O6 C9 C3 122.1(12) . .
O5 C9 C3 118.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1W 1.971(10) .
Zn1 O1 2.029(7) .
Zn1 O1 2.029(7) 2_675
Zn1 O2 2.071(6) 3_577
Zn1 O2 2.071(6) 4_657
Zn1 Zn1 2.990(2) 3_577
Zn2 O5 1.909(7) 23_646
Zn2 O4 1.937(7) 5
Zn2 O3 1.984(7) .
Zn2 O2W 1.993(4) .
Zn2 Zn2 3.280(2) 5
Zn2 Zn2 3.280(2) 9
O1 C7 1.273(14) .
O2 C7 1.232(13) .
O2 Zn1 2.071(6) 3_577
O3 C8 1.255(11) .
O4 C8 1.230(11) .
O4 Zn2 1.937(7) 9
O5 C9 1.270(15) .
O5 Zn2 1.909(7) 18_665
O6 C9 1.262(15) .
O2W Zn2 1.993(4) 5
O2W Zn2 1.993(4) 9
C1 C6 1.388(14) .
C1 C2 1.401(14) .
C1 C7 1.539(12) .
C2 C3 1.353(14) .
C2 H2 0.9300 .
C3 C4 1.420(14) .
C3 C9 1.475(14) .
C4 C5 1.350(12) .
C4 H4 0.9300 .
C5 C6 1.372(12) .
C5 C8 1.552(13) .
C6 H6 0.9300 .
