#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:42:56 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180233 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/19/7111928.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_7111928
loop_
_publ_author_name
'Xianqiang Huang'
'Yifa Chen'
'Zhengguo Lin'
'Xiaoqian Ren'
'Yuna Song'
'Zhenzhu Xu'
'Xinmei Dong'
'Xingguo Li'
'Changwen Hu'
'Bo Wang'
_publ_section_title
;
 Zn-BTC MOFs with active metal sites synthesized via a structure-directing
 approach for highly efficient carbon conversion
;
_journal_name_full               Chem.Commun.
_journal_page_first              2624
_journal_paper_doi               10.1039/c3cc49187k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C108 H36 N8 O94 Zn22'
_chemical_formula_weight         4388.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P 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            1
_cell_length_a                   20.4666(8)
_cell_length_b                   20.4666(8)
_cell_length_c                   20.4666(8)
_cell_measurement_temperature    150(2)
_cell_volume                     8573.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            90052
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2151
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1778
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0844
_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)+(0.1745P)²+7.6599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2615
_refine_ls_wR_factor_ref         0.2818
_reflns_number_gt                1471
_reflns_number_total             1778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49187k.txt
_cod_data_source_block           11p
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               7111928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, 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
C1 C 0.3773(7) 0.7615(4) 0.7615(4) 0.113(3) Uani 1 2 d S
C2 C 0.5000 0.9117(4) 0.9117(4) 0.082(3) Uani 1 4 d S
C3 C 0.5000 0.8608(3) 0.8608(3) 0.076(2) Uani 1 4 d S
C4 C 0.4407(4) 0.8356(3) 0.8356(3) 0.084(2) Uani 1 2 d S
H4 H 0.4001 0.8515 0.8515 0.101 Uiso 1 2 calc SR
C5 C 0.4418(4) 0.7878(3) 0.7878(3) 0.090(2) Uani 1 2 d S
C6 C 0.5000 0.7651(4) 0.7651(4) 0.099(4) Uani 1 4 d S
H6 H 0.5000 0.7323 0.7323 0.118 Uiso 1 4 calc SR
O1 O 0.3275(4) 0.7826(3) 0.7826(3) 0.112(2) Uani 1 2 d S
O2 O 0.3859(6) 0.7179(3) 0.7179(3) 0.228(7) Uani 1 2 d S
O3 O 0.3283(5) 1.0000 1.0000 0.088(3) Uani 1 8 d S
O4 O 0.4445(3) 0.93163(17) 0.93163(17) 0.0925(17) Uani 1 2 d S
O5 O 0.3917(5) 0.6083(5) 0.6083(5) 0.225(10) Uani 1 6 d S
N1 N 0.1782(6) 0.8218(6) 0.8218(6) 0.159(8) Uani 1 6 d S
Zn1 Zn 0.33696(3) 0.66304(3) 0.66304(3) 0.0716(6) Uani 1 6 d SU
Zn2 Zn 0.42623(7) 1.0000 1.0000 0.0604(5) Uani 1 8 d S
Zn3 Zn 0.23581(5) 0.76419(5) 0.76419(5) 0.0946(7) Uani 1 6 d S
O6 O 0.2116(15) 0.7884(15) 0.866(2) 0.218(12) Uani 0.33 2 d SPU
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
O1 C1 O2 128.9(11) . .
O1 C1 C5 119.0(9) . .
O2 C1 C5 112.1(11) . .
O4 C2 O4 126.1(11) . 29_655
O4 C2 C3 116.9(5) . .
O4 C2 C3 116.9(5) 29_655 .
C4 C3 C4 118.0(9) . 29_655
C4 C3 C2 121.0(5) . .
C4 C3 C2 121.0(5) 29_655 .
C5 C4 C3 120.1(8) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 119.8(8) . .
C6 C5 C1 121.1(8) . .
C4 C5 C1 119.1(9) . .
C5 C6 C5 122.3(10) 29_655 .
C5 C6 H6 118.9 29_655 .
C5 C6 H6 118.9 . .
C1 O1 Zn3 133.1(7) . .
C1 O2 Zn1 139.9(10) . .
C2 O4 Zn2 127.7(6) . .
O6 N1 O6 116.0(15) . 11_665
O6 N1 O6 116.0(15) . 40
O6 N1 O6 116.0(15) 11_665 40
O6 N1 Zn3 78(2) . .
O6 N1 Zn3 78(2) 11_665 .
O6 N1 Zn3 78(2) 40 .
O2 Zn1 O2 106.3(4) . 45_656
O2 Zn1 O2 106.3(4) . 30_665
O2 Zn1 O2 106.3(4) 45_656 30_665
O2 Zn1 O5 112.5(4) . .
O2 Zn1 O5 112.5(4) 45_656 .
O2 Zn1 O5 112.5(4) 30_665 .
O3 Zn2 O4 100.71(19) . 5_577
O3 Zn2 O4 100.71(19) . .
O4 Zn2 O4 158.6(4) 5_577 .
O3 Zn2 O4 100.71(19) . 31_575
O4 Zn2 O4 88.02(7) 5_577 31_575
O4 Zn2 O4 88.02(7) . 31_575
O3 Zn2 O4 100.71(19) . 27_557
O4 Zn2 O4 88.02(7) 5_577 27_557
O4 Zn2 O4 88.02(7) . 27_557
O4 Zn2 O4 158.6(4) 31_575 27_557
O3 Zn2 Zn2 180.000(1) . 25_677
O4 Zn2 Zn2 79.29(19) 5_577 25_677
O4 Zn2 Zn2 79.29(19) . 25_677
O4 Zn2 Zn2 79.29(19) 31_575 25_677
O4 Zn2 Zn2 79.29(19) 27_557 25_677
O1 Zn3 O1 109.6(2) . 45_656
O1 Zn3 O1 109.6(2) . 30_665
O1 Zn3 O1 109.6(2) 45_656 30_665
O1 Zn3 N1 109.4(2) . .
O1 Zn3 N1 109.4(2) 45_656 .
O1 Zn3 N1 109.4(2) 30_665 .
O1 Zn3 O6 89.4(7) . 40
O1 Zn3 O6 89.4(7) 45_656 40
O1 Zn3 O6 145.5(11) 30_665 40
N1 Zn3 O6 36.1(11) . 40
O1 Zn3 O6 145.5(11) . 11_665
O1 Zn3 O6 89.4(7) 45_656 11_665
O1 Zn3 O6 89.4(7) 30_665 11_665
N1 Zn3 O6 36.1(11) . 11_665
O6 Zn3 O6 61.4(18) 40 11_665
O1 Zn3 O6 89.4(7) . .
O1 Zn3 O6 145.5(11) 45_656 .
O1 Zn3 O6 89.4(7) 30_665 .
N1 Zn3 O6 36.1(11) . .
O6 Zn3 O6 61.4(18) 40 .
O6 Zn3 O6 61.4(18) 11_665 .
N1 O6 Zn3 66(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.190(14) .
C1 O2 1.274(14) .
C1 C5 1.524(14) .
C2 O4 1.274(7) .
C2 O4 1.274(7) 29_655
C2 C3 1.474(15) .
C3 C4 1.416(10) .
C3 C4 1.416(10) 29_655
C4 C5 1.382(11) .
C4 H4 0.9500 .
C5 C6 1.360(10) .
C6 C5 1.360(10) 29_655
C6 H6 0.9500 .
O1 Zn3 1.951(8) .
O2 Zn1 1.877(8) .
O3 Zn2 2.003(10) .
O4 Zn2 2.014(5) .
O5 Zn1 1.940(16) .
N1 O6 1.32(4) .
N1 O6 1.32(4) 11_665
N1 O6 1.32(4) 40
N1 Zn3 2.04(2) .
Zn1 O2 1.877(8) 45_656
Zn1 O2 1.877(8) 30_665
Zn2 O4 2.014(5) 5_577
Zn2 O4 2.014(5) 31_575
Zn2 O4 2.014(5) 27_557
Zn2 Zn2 3.020(3) 25_677
Zn3 O1 1.951(8) 45_656
Zn3 O1 1.951(8) 30_665
Zn3 O6 2.19(5) 40
Zn3 O6 2.19(5) 11_665
Zn3 O6 2.19(5) .
