#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:04:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179650 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/03/4510357.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_4510357
loop_
_publ_author_name
'Chun, Hyungphil'
'Bak, Woojeong'
'Hong, Keunil'
'Moon, Dohyun'
_publ_section_title
;
 A Simple and Rational Approach for Binodal Metal--Organic Frameworks with
 Tetrahedral Nodes and Unexpected Multimodal Porosities from
 Nonstoichiometric Defects
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1998
_journal_paper_doi               10.1021/cg500116f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '[H2NMe2]2[Zn5(hbdc)6(dabco)2]'
_chemical_formula_sum            'C64 H64 N6 O30 Zn5'
_chemical_formula_weight         1724.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -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            4
_cell_length_a                   24.942(3)
_cell_length_b                   24.942(3)
_cell_length_c                   24.942(3)
_cell_measurement_temperature    100(2)
_cell_volume                     15517(3)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.74999
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            119407
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         6354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0709
_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)+(0.1636P)²+1.1104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                4496
_reflns_number_total             6354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500116f_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               4510357
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.078855(13) 0.078855(13) 0.078855(13) 0.0424(2) Uani 1 3 d S . .
Zn2 Zn 0.0000 0.0000 0.0000 0.0427(3) Uani 1 6 d S . .
Zn3 Zn 0.231833(13) 0.231833(13) 0.231833(13) 0.0448(2) Uani 1 3 d S . .
O1 O 0.00958(9) 0.10986(9) 0.09296(10) 0.0552(6) Uani 1 1 d . . .
O2 O -0.03105(9) 0.03320(9) 0.07079(9) 0.0528(5) Uani 1 1 d . . .
O3 O 0.26289(10) 0.29179(10) 0.19374(10) 0.0630(7) Uani 1 1 d . . .
O4 O 0.30007(11) 0.23898(10) 0.13203(12) 0.0725(7) Uani 1 1 d . . .
O5A O -0.21953(15) 0.06184(18) 0.13716(19) 0.1004(14) Uani 0.80 1 d P A 1
O5B O -0.1315(6) 0.0214(7) 0.0920(9) 0.111(7) Uani 0.20 1 d P B 2
N1 N 0.12591(9) 0.12591(9) 0.12591(9) 0.0423(9) Uani 1 3 d S . .
N2 N 0.18471(9) 0.18471(9) 0.18471(9) 0.0417(9) Uani 1 3 d S . .
C1 C -0.03092(13) 0.07813(12) 0.09209(13) 0.0495(7) Uani 1 1 d . . .
C2 C -0.07948(12) 0.09769(13) 0.12063(13) 0.0496(7) Uani 1 1 d . . .
C3 C -0.07622(14) 0.14352(17) 0.15205(18) 0.0705(11) Uani 1 1 d . . .
H3 H -0.0436 0.1631 0.1540 0.085 Uiso 1 1 calc R . .
C4 C -0.12058(14) 0.16036(16) 0.18028(18) 0.0718(11) Uani 1 1 d . . .
H4 H -0.1180 0.1909 0.2028 0.086 Uiso 1 1 calc R . .
C5 C 0.32373(14) 0.33141(13) 0.13353(14) 0.0562(8) Uani 1 1 d . . .
C6 C 0.29391(15) 0.28372(14) 0.15425(15) 0.0594(8) Uani 1 1 d . . .
C7 C -0.17184(14) 0.08835(16) 0.14449(16) 0.0644(10) Uani 1 1 d . . .
C8 C -0.12771(14) 0.07005(15) 0.11694(15) 0.0595(9) Uani 1 1 d . A .
H8 H -0.1302 0.0387 0.0955 0.071 Uiso 1 1 calc R . .
C9 C 0.10875(12) 0.12173(12) 0.18271(12) 0.0462(7) Uani 1 1 d . . .
H9A H 0.1164 0.0853 0.1964 0.055 Uiso 1 1 calc R . .
H9B H 0.0697 0.1281 0.1854 0.055 Uiso 1 1 calc R . .
C10 C 0.13910(12) 0.16360(12) 0.21661(12) 0.0444(6) Uani 1 1 d . . .
H10A H 0.1147 0.1933 0.2265 0.053 Uiso 1 1 calc R . .
H10B H 0.1525 0.1468 0.2500 0.053 Uiso 1 1 calc R . .
N1C N -0.2608(3) 0.0024(4) 0.0148(4) 0.069(3) Uani 0.33 1 d P . .
H1C1 H -0.2878 -0.0074 -0.0083 0.082 Uiso 0.33 1 calc PR . .
H1C2 H -0.2753 0.0256 0.0397 0.082 Uiso 0.33 1 calc PR . .
C1C C -0.2414(6) -0.0459(5) 0.0429(7) 0.088(4) Uani 0.33 1 d P . .
H1C3 H -0.2544 -0.0780 0.0244 0.133 Uiso 0.33 1 calc PR . .
H1C4 H -0.2548 -0.0459 0.0799 0.133 Uiso 0.33 1 calc PR . .
H1C5 H -0.2021 -0.0460 0.0432 0.133 Uiso 0.33 1 calc PR . .
C2C C -0.2212(7) 0.0296(9) -0.0142(6) 0.123(7) Uani 0.33 1 d P . .
H2C1 H -0.1858 0.0200 -0.0002 0.185 Uiso 0.33 1 calc PR . .
H2C2 H -0.2266 0.0684 -0.0105 0.185 Uiso 0.33 1 calc PR . .
H2C3 H -0.2235 0.0196 -0.0521 0.185 Uiso 0.33 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0036 0.0018 '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 0.0070 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0068 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2523 1.5758 '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 Zn1 O1 116.81(4) 9 5
O1 Zn1 O1 116.81(4) 9 .
O1 Zn1 O1 116.81(4) 5 .
O1 Zn1 N1 100.42(7) 9 .
O1 Zn1 N1 100.42(7) 5 .
O1 Zn1 N1 100.41(7) . .
O2 Zn2 O2 180.00(16) 21 9
O2 Zn2 O2 97.14(8) 21 13
O2 Zn2 O2 82.86(8) 9 13
O2 Zn2 O2 82.86(8) 21 5
O2 Zn2 O2 97.14(8) 9 5
O2 Zn2 O2 82.86(8) 13 5
O2 Zn2 O2 97.14(8) 21 17
O2 Zn2 O2 82.86(8) 9 17
O2 Zn2 O2 97.14(8) 13 17
O2 Zn2 O2 180.00(16) 5 17
O2 Zn2 O2 82.86(8) 21 .
O2 Zn2 O2 97.14(8) 9 .
O2 Zn2 O2 180.0 13 .
O2 Zn2 O2 97.14(8) 5 .
O2 Zn2 O2 82.86(8) 17 .
O3 Zn3 O3 105.49(9) . 9
O3 Zn3 O3 105.49(9) . 5
O3 Zn3 O3 105.49(9) 9 5
O3 Zn3 N2 113.21(8) . .
O3 Zn3 N2 113.21(8) 9 .
O3 Zn3 N2 113.21(8) 5 .
C1 O1 Zn1 117.1(2) . .
C1 O2 Zn2 135.7(2) . .
C6 O3 Zn3 120.2(2) . .
C9 N1 C9 108.80(19) . 9
C9 N1 C9 108.80(19) . 5
C9 N1 C9 108.80(19) 9 5
C9 N1 Zn1 110.13(18) . .
C9 N1 Zn1 110.13(18) 9 .
C9 N1 Zn1 110.13(18) 5 .
C10 N2 C10 109.20(19) . 9
C10 N2 C10 109.20(19) . 5
C10 N2 C10 109.20(19) 9 5
C10 N2 Zn3 109.74(18) . .
C10 N2 Zn3 109.74(18) 9 .
C10 N2 Zn3 109.74(18) 5 .
O2 C1 O1 124.5(3) . .
O2 C1 C2 119.9(3) . .
O1 C1 C2 115.5(3) . .
C3 C2 C8 119.8(3) . .
C3 C2 C1 119.5(3) . .
C8 C2 C1 120.7(3) . .
C4 C3 C2 119.5(3) . .
C5 C4 C3 120.9(4) 24_556 .
C4 C5 C7 119.4(3) 18_665 18_665
C4 C5 C6 119.2(3) 18_665 .
C7 C5 C6 121.4(3) 18_665 .
O4 C6 O3 123.9(3) . .
O4 C6 C5 119.6(3) . .
O3 C6 C5 116.5(3) . .
O5A C7 C8 117.8(3) . .
O5A C7 C5 121.4(3) . 24_556
C8 C7 C5 120.7(3) . 24_556
C7 C8 C2 119.7(3) . .
N1 C9 C10 109.5(3) . .
N2 C10 C9 108.8(3) . .
C2C N1C C1C 114.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.925(2) 9
Zn1 O1 1.925(2) 5
Zn1 O1 1.926(2) .
Zn1 N1 2.033(4) .
Zn2 O2 2.098(2) 21
Zn2 O2 2.098(2) 9
Zn2 O2 2.098(2) 13
Zn2 O2 2.098(2) 5
Zn2 O2 2.098(2) 17
Zn2 O2 2.098(2) .
Zn3 O3 1.934(2) .
Zn3 O3 1.934(2) 9
Zn3 O3 1.934(2) 5
Zn3 N2 2.036(4) .
O1 C1 1.283(4) .
O2 C1 1.240(4) .
O3 C6 1.268(4) .
O4 C6 1.256(4) .
O5A C7 1.373(5) .
N1 C9 1.484(3) .
N1 C9 1.484(3) 9
N1 C9 1.484(3) 5
N2 C10 1.485(3) .
N2 C10 1.485(3) 9
N2 C10 1.485(3) 5
C1 C2 1.487(4) .
C2 C3 1.388(5) .
C2 C8 1.389(5) .
C3 C4 1.377(5) .
C4 C5 1.376(5) 24_556
C5 C4 1.376(5) 18_665
C5 C7 1.380(5) 18_665
C5 C6 1.495(5) .
C7 C8 1.376(5) .
C7 C5 1.380(5) 24_556
C9 C10 1.542(4) .
N1C C2C 1.400(16) .
N1C C1C 1.477(17) .
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
1 -0.008 -0.005 0.410 8284.0 619.3
