#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/79/7107926.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_7107926
loop_
_publ_author_name
'Jurgen Kahr'
'Alexandra M. Z. Slawin'
'John P. S. Mowat'
'David Fairen-Jimenez'
'Paul A. Wright'
_publ_section_title
;
 Synthetic control of framework zinc purinate crystallisation and
 properties of a large pore, decorated, mixed-linker RHO-type ZIF
;
_journal_name_full               Chem.Commun.
_journal_page_first              6690
_journal_paper_doi               10.1039/c2cc32927a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C8.50 H6.75 N7.50 O3.55 Zn1.33'
_chemical_formula_sum            'C8.5 H6.75 N7.5 O3.55 Zn1.33'
_chemical_formula_weight         357.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I 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            48
_cell_length_a                   29.044(6)
_cell_length_b                   29.044(6)
_cell_length_c                   29.044(6)
_cell_measurement_reflns_used    8637
_cell_measurement_temperature    173
_cell_measurement_theta_max      69.5
_cell_measurement_theta_min      41.0
_cell_volume                     24500(9)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b6 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b6 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b6 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 11.6279
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Rigaku PILATUS conversion
;
_diffrn_measurement_method       'profile data from φ-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0082
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            99240
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.33
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9016.00
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.273
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      3.352
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3664
_refine_ls_wR_factor_ref         0.3671
_reflns_number_gt                2108
_reflns_number_total             2174
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2cc32927a.txt
_cod_data_source_block           RHO
_cod_original_formula_sum        'C8.50 H6.75 N7.50 O3.55 Zn1.33'
_cod_database_code               7107926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'-y, x, z'
'y, x, -z'
'y, -x, z'
'-y, -x, -z'
'y, z, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'-z, y, x'
'-z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, x, y'
'-z, x, -y'
'-z, -x, y'
'z, -x, -y'
'-x, -z, -y'
'-x, z, y'
'x, -z, y'
'x, z, -y'
'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'
'-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, -z+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'
'-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'
'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'
'-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, -y, -z'
'-x, y, z'
'x, y, -z'
'x, -y, z'
'y, -x, -z'
'-y, -x, z'
'-y, x, -z'
'y, x, z'
'-y, -z, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'z, -y, -x'
'z, y, x'
'-z, y, -x'
'-z, -y, x'
'-z, -x, -y'
'z, -x, y'
'z, x, -y'
'-z, x, y'
'x, z, y'
'x, -z, -y'
'-x, z, -y'
'-x, -z, y'
'-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'
'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, z+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'
'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'
'-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'
'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'
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_group
Zn1 Zn 0.2500 0.39602(3) 0.10398(3) 0.0634(6) Uani 1 2 d S .
Zn2 Zn 0.31112(8) 0.39628(11) 0.31112(8) 0.0627(9) Uani 0.33 2 d SP .
O10 O 0.3624(7) 0.3624(7) 0.3624(7) 0.208(11) Uiso 1 6 d S .
O1 O 0.32029(17) 0.4137(2) 0.03783(15) 0.0824(14) Uani 1 1 d . .
C1 C 0.2551(3) 0.3919(3) 0.0000 0.0631(19) Uani 1 2 d S .
C2 C 0.1894(2) 0.3692(3) 0.0237(3) 0.0841(19) Uani 1 1 d . .
H2A H 0.1646 0.3611 0.0423 0.101 Uiso 1 1 calc R .
N1 N 0.23212(19) 0.38329(19) 0.03901(18) 0.0695(13) Uani 1 1 d . .
N2 N 0.3010(3) 0.4071(3) 0.0000 0.0663(17) Uani 1 2 d S .
C3 C 0.3281(2) 0.3281(2) 0.1023(3) 0.0599(18) Uani 1 2 d S .
H3A H 0.3259 0.3259 0.0704 0.072 Uiso 1 2 calc SR .
C4 C 0.3196(3) 0.3532(3) 0.1704(2) 0.0791(19) Uani 1 1 d . .
CN5 C 0.3077(3) 0.3749(3) 0.2095(2) 0.0823(18) Uani 1 1 d . .
HN5A H 0.2852 0.3977 0.2096 0.099 Uiso 0.50 1 calc PR .
CN6 C 0.3291(3) 0.3629(3) 0.2472(2) 0.087(2) Uani 1 1 d . .
HN6A H 0.3214 0.3773 0.2748 0.104 Uiso 0.50 1 calc PR .
N3 N 0.30193(18) 0.35762(18) 0.12689(15) 0.0664(13) Uani 1 1 d . .
OS1 O 0.2653(5) 0.2653(5) 0.0341(7) 0.057(4) Uiso 0.25 2 d SP .
OS2 O 0.2912(4) 0.2912(4) 0.0000 0.060(3) Uiso 0.50 4 d SP .
OS3 O 0.0873(16) 0.337(2) 0.0873(16) 0.164(19) Uiso 0.25 2 d SP .
OS4 O 0.400(4) 0.5000 0.0000 0.20(4) Uiso 0.25 4 d SP .
C7 C 0.1891(9) 0.1891(9) 0.0000 0.067(8) Uiso 0.33 4 d SPD .
O2 O 0.139(2) 0.237(2) 0.0373(3) 0.151(19) Uiso 0.17 1 d PD 1
N4 N 0.1606(16) 0.2285(13) 0.0000 0.085(13) Uiso 0.17 2 d SPD 1
C8 C 0.151(2) 0.2457(16) 0.0241(3) 0.106(16) Uiso 0.17 1 d PD 2
N5 N 0.1755(11) 0.2056(11) 0.0377(3) 0.077(8) Uiso 0.17 1 d PD 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N3 Zn1 N3 101.5(3) 45 .
N3 Zn1 N1 114.2(2) 45 45
N3 Zn1 N1 105.7(2) . 45
N3 Zn1 N1 105.7(2) 45 .
N3 Zn1 N1 114.2(2) . .
N1 Zn1 N1 114.8(3) 45 .
N5 Zn2 N5 35.7(17) 81 45
N5 Zn2 CN6 100.0(9) 81 62
N5 Zn2 CN6 130.7(10) 45 62
N5 Zn2 CN6 130.7(10) 81 .
N5 Zn2 CN6 100.0(9) 45 .
CN6 Zn2 CN6 102.3(5) 62 .
N5 Zn2 O10 115.6(12) 81 .
N5 Zn2 O10 115.6(12) 45 .
CN6 Zn2 O10 101.9(5) 62 .
CN6 Zn2 O10 101.9(5) . .
Zn2 O10 Zn2 97.5(10) 17 .
Zn2 O10 Zn2 97.5(10) 17 56
Zn2 O10 Zn2 97.5(10) . 56
N1 C1 N1 115.6(8) 51 .
N1 C1 N2 122.2(4) 51 .
N1 C1 N2 122.2(4) . .
C2 C2 N1 108.8(4) 51 .
C2 C2 H2A 125.6 51 .
N1 C2 H2A 125.6 . .
C1 N1 C2 103.4(6) . .
C1 N1 Zn1 129.6(5) . .
C2 N1 Zn1 126.5(4) . .
O1 N2 O1 123.3(8) . 51
O1 N2 C1 118.4(4) . .
O1 N2 C1 118.4(4) 51 .
N3 C3 N3 115.8(7) . 56
N3 C3 H3A 122.1 . .
N3 C3 H3A 122.1 56 .
CN5 C4 N3 129.6(7) . .
CN5 C4 C4 120.9(4) . 56
N3 C4 C4 109.4(4) . 56
CN6 CN5 C4 117.5(7) . .
CN6 CN5 HN5A 121.3 . .
C4 CN5 HN5A 121.3 . .
CN5 CN6 CN6 121.6(5) . 56
CN5 CN6 Zn2 119.1(6) . .
CN6 CN6 Zn2 119.3(2) 56 .
CN5 CN6 HN6A 119.2 . .
CN6 CN6 HN6A 119.2 56 .
Zn2 CN6 HN6A 0.2 . .
C3 N3 C4 102.5(5) . .
C3 N3 Zn1 127.3(4) . .
C4 N3 Zn1 130.2(4) . .
OS1 OS2 OS1 86.0(18) 51 .
N5 C7 N5 121(3) . 51
N5 C7 N5 59(3) . 56
N5 C7 N5 175(5) 51 56
N5 C7 N5 175(5) . 6
N5 C7 N5 59(3) 51 6
N5 C7 N5 121(3) 56 6
N5 C7 N4 60.5(13) . .
N5 C7 N4 60.5(13) 51 .
N5 C7 N4 118.5(14) 56 .
N5 C7 N4 118.5(14) 6 .
N5 C7 N4 118.5(14) . 6
N5 C7 N4 118.5(14) 51 6
N5 C7 N4 60.5(13) 56 6
N5 C7 N4 60.5(13) 6 6
N4 C7 N4 162(5) . 6
O2 N4 O2 116(5) 51 .
O2 N4 C7 117(3) 51 .
O2 N4 C7 117(3) . .
C8 C8 N5 106.2(6) 51 .
N5 N5 C7 60.6(13) 56 .
N5 N5 C8 159(2) 56 .
C7 N5 C8 103.0(15) . .
N5 N5 Zn2 72.1(9) 56 89
C7 N5 Zn2 132(2) . 89
C8 N5 Zn2 124.0(11) . 89
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.990(5) 45
Zn1 N3 1.990(5) .
Zn1 N1 1.992(6) 45
Zn1 N1 1.992(6) .
Zn2 N5 2.015(14) 81
Zn2 N5 2.015(14) 45
Zn2 CN6 2.157(7) 62
Zn2 CN6 2.157(7) .
Zn2 O10 2.325(18) .
O10 Zn2 2.325(18) 17
O10 Zn2 2.325(18) 56
O1 N2 1.249(6) .
C1 N1 1.339(7) 51
C1 N1 1.339(7) .
C1 N2 1.402(11) .
C2 C2 1.376(15) 51
C2 N1 1.381(9) .
C2 H2A 0.9300 .
N2 O1 1.249(6) 51
C3 N3 1.350(6) .
C3 N3 1.350(6) 56
C3 H3A 0.9300 .
C4 CN5 1.344(9) .
C4 N3 1.370(8) .
C4 C4 1.378(15) 56
CN5 CN6 1.308(9) .
CN5 HN5A 0.9300 .
CN6 CN6 1.389(16) 56
CN6 HN6A 0.9300 .
OS1 OS2 1.45(2) .
OS2 OS1 1.45(2) 51
C7 N5 1.259(18) .
C7 N5 1.259(18) 51
C7 N5 1.259(18) 56
C7 N5 1.259(18) 6
C7 N4 1.412(19) .
C7 N4 1.412(19) 6
O2 N4 1.28(4) .
N4 O2 1.28(4) 51
C8 C8 1.40(2) 51
C8 N5 1.41(2) .
N5 N5 1.24(6) 56
N5 Zn2 2.015(14) 89
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
N5 Zn2 O10 Zn2 110.8(12) 81 17
N5 Zn2 O10 Zn2 150.5(11) 45 17
CN6 Zn2 O10 Zn2 3.4(8) 62 17
CN6 Zn2 O10 Zn2 -102.1(6) . 17
N5 Zn2 O10 Zn2 -150.5(11) 81 56
N5 Zn2 O10 Zn2 -110.8(12) 45 56
CN6 Zn2 O10 Zn2 102.1(6) 62 56
CN6 Zn2 O10 Zn2 -3.4(8) . 56
N1 C1 N1 C2 -2.2(10) 51 .
N2 C1 N1 C2 -179.8(8) . .
N1 C1 N1 Zn1 -173.8(3) 51 .
N2 C1 N1 Zn1 8.6(12) . .
C2 C2 N1 C1 1.2(6) 51 .
C2 C2 N1 Zn1 173.2(3) 51 .
N3 Zn1 N1 C1 -179.7(6) 45 .
N3 Zn1 N1 C1 -69.0(7) . .
N1 Zn1 N1 C1 53.4(6) 45 .
N3 Zn1 N1 C2 10.4(6) 45 .
N3 Zn1 N1 C2 121.2(6) . .
N1 Zn1 N1 C2 -116.4(6) 45 .
N1 C1 N2 O1 -179.0(7) 51 .
N1 C1 N2 O1 -1.6(12) . .
N1 C1 N2 O1 1.6(12) 51 51
N1 C1 N2 O1 179.0(7) . 51
N3 C4 CN5 CN6 177.3(8) . .
C4 C4 CN5 CN6 -0.2(9) 56 .
C4 CN5 CN6 CN6 0.2(10) . 56
C4 CN5 CN6 Zn2 -179.6(6) . .
N5 Zn2 CN6 CN5 -37.8(14) 81 .
N5 Zn2 CN6 CN5 -58.5(12) 45 .
CN6 Zn2 CN6 CN5 77.2(8) 62 .
O10 Zn2 CN6 CN5 -177.6(9) . .
N5 Zn2 CN6 CN6 142.4(12) 81 56
N5 Zn2 CN6 CN6 121.7(10) 45 56
CN6 Zn2 CN6 CN6 -102.6(3) 62 56
O10 Zn2 CN6 CN6 2.6(6) . 56
N3 C3 N3 C4 6.3(10) 56 .
N3 C3 N3 Zn1 -172.3(3) 56 .
CN5 C4 N3 C3 178.6(8) . .
C4 C4 N3 C3 -3.6(6) 56 .
CN5 C4 N3 Zn1 -2.8(13) . .
C4 C4 N3 Zn1 175.0(4) 56 .
N3 Zn1 N3 C3 120.0(7) 45 .
N1 Zn1 N3 C3 -120.5(6) 45 .
N1 Zn1 N3 C3 6.7(7) . .
N3 Zn1 N3 C4 -58.3(6) 45 .
N1 Zn1 N3 C4 61.2(7) 45 .
N1 Zn1 N3 C4 -171.6(6) . .
N5 C7 N4 O2 -160(6) . 51
N5 C7 N4 O2 16(5) 51 51
N5 C7 N4 O2 -170(5) 56 51
N5 C7 N4 O2 26(7) 6 51
N4 C7 N4 O2 108(5) 6 51
N5 C7 N4 O2 -16(5) . .
N5 C7 N4 O2 160(6) 51 .
N5 C7 N4 O2 -26(7) 56 .
N5 C7 N4 O2 170(5) 6 .
N4 C7 N4 O2 -108(5) 6 .
N5 C7 N5 N5 -174(5) 51 56
N5 C7 N5 N5 -88.5(13) 6 56
N4 C7 N5 N5 -170(3) . 56
N4 C7 N5 N5 -10(3) 6 56
N5 C7 N5 C8 -9(6) 51 .
N5 C7 N5 C8 165(3) 56 .
N5 C7 N5 C8 77(3) 6 .
N4 C7 N5 C8 -4(5) . .
N4 C7 N5 C8 155(4) 6 .
N5 C7 N5 Zn2 179.6(14) 51 89
N5 C7 N5 Zn2 -6(4) 56 89
N5 C7 N5 Zn2 -95(3) 6 89
N4 C7 N5 Zn2 -176(4) . 89
N4 C7 N5 Zn2 -17(6) 6 89
C8 C8 N5 N5 42(7) 51 56
C8 C8 N5 C7 4(3) 51 .
C8 C8 N5 Zn2 177(2) 51 89
