#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:59:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179550 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501931.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_4501931
loop_
_publ_author_name
'Hu, Tuoping'
'Bi, Wenhua'
'Hu, Xiaoqin'
'Zhao, Xiaoliang'
'Sun, Daofeng'
_publ_section_title
;
 Construction of Metal−Organic Frameworks with Novel {Zn8O13} SBU
 or Chiral Channels throughin SituLigand Reaction
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3324
_journal_paper_doi               10.1021/cg100725j
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C30 H6 N12 O25 Zn8'
_chemical_formula_weight         1457.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_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                   22.0003(7)
_cell_length_b                   22.0003(7)
_cell_length_c                   22.0003(7)
_cell_measurement_temperature    273(2)
_cell_volume                     10648.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15640
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.627
_exptl_absorpt_correction_T_max  0.7131
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5680
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         9.329
_refine_diff_density_min         -5.893
_refine_diff_density_rms         0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1289
_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)+(0.3400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3774
_refine_ls_wR_factor_ref         0.3862
_reflns_number_gt                1003
_reflns_number_total             1107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100725j_si_001.cif
_cod_data_source_block           squeezed
_cod_original_sg_symbol_H-M      Fm-3
_cod_database_code               4501931
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, 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'
'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'
'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'
'-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, -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'
'-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'
'-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'
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
N N 0.3500(2) 0.3450(2) 0.0508(2) 0.0183(11) Uani 1 1 d .
Zn1 Zn 0.35702(3) 0.35702(3) 0.14298(3) 0.0134(7) Uani 1 3 d S
Zn2 Zn 0.30268(4) 0.19732(4) 0.19732(4) 0.0491(9) Uani 1 3 d S
O1 O 0.3281(2) 0.25815(18) 0.13368(16) 0.0245(11) Uani 1 1 d .
O2 O 0.3130(3) 0.1861(2) 0.0626(2) 0.0418(13) Uani 1 1 d .
O3 O 0.2500 0.2500 0.2500 0.011(2) Uani 1 12 d S
C1 C 0.3248(2) 0.2396(2) 0.0783(2) 0.0209(12) Uani 1 1 d .
C3 C 0.3366(2) 0.2860(2) 0.03171(18) 0.0138(11) Uani 1 1 d .
C4 C 0.3576(3) 0.3778(4) 0.0000 0.0236(17) Uani 1 2 d S
H4 H 0.387(4) 0.424(4) 0.0000 0.02(2) Uiso 1 2 d S
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
C4 N C3 106.0(5) . .
C4 N Zn1 138.2(4) . .
C3 N Zn1 115.7(3) . .
N Zn1 N 101.09(17) 32 23
N Zn1 N 101.09(17) 32 .
N Zn1 N 101.09(17) 23 .
N Zn1 O1 76.51(17) 32 32
N Zn1 O1 102.49(16) 23 32
N Zn1 O1 156.32(18) . 32
N Zn1 O1 102.49(16) 32 .
N Zn1 O1 156.32(18) 23 .
N Zn1 O1 76.51(17) . .
O1 Zn1 O1 81.01(14) 32 .
N Zn1 O1 156.32(18) 32 23
N Zn1 O1 76.51(17) 23 23
N Zn1 O1 102.49(16) . 23
O1 Zn1 O1 81.01(14) 32 23
O1 Zn1 O1 81.01(14) . 23
O3 Zn2 O1 100.25(12) . 43
O3 Zn2 O1 100.25(12) . 34
O1 Zn2 O1 116.91(7) 43 34
O3 Zn2 O1 100.25(12) . .
O1 Zn2 O1 116.91(7) 43 .
O1 Zn2 O1 116.91(7) 34 .
C1 O1 Zn2 115.6(4) . .
C1 O1 Zn1 113.8(3) . .
Zn2 O1 Zn1 130.52(19) . .
Zn2 O3 Zn2 109.5 16 .
Zn2 O3 Zn2 109.5 16 38
Zn2 O3 Zn2 109.5 . 38
Zn2 O3 Zn2 109.5 16 27
Zn2 O3 Zn2 109.5 . 27
Zn2 O3 Zn2 109.5 38 27
O2 C1 O1 124.8(5) . .
O2 C1 C3 119.7(4) . .
O1 C1 C3 115.5(5) . .
C3 C3 N 107.5(2) 50 .
C3 C3 C1 134.3(3) 50 .
N C3 C1 118.2(4) . .
N C4 N 112.9(7) 50 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N C4 1.341(7) .
N C3 1.396(6) .
N Zn1 2.051(4) .
Zn1 N 2.051(4) 32
Zn1 N 2.051(4) 23
Zn1 O1 2.276(4) 32
Zn1 O1 2.276(4) .
Zn1 O1 2.276(4) 23
Zn2 O3 2.0075(17) .
Zn2 O1 2.016(4) 43
Zn2 O1 2.016(4) 34
Zn2 O1 2.016(4) .
O1 C1 1.286(6) .
O2 C1 1.255(7) .
O3 Zn2 2.0075(17) 16
O3 Zn2 2.0075(17) 38
O3 Zn2 2.0075(17) 27
C1 C3 1.469(6) .
C3 C3 1.395(8) 50
C4 N 1.341(7) 50
