#------------------------------------------------------------------------------
#$Date: 2022-10-01 00:51:34 +0300 (Sat, 01 Oct 2022) $
#$Revision: 278277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/07/7130784.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_7130784
loop_
_publ_author_name
'Lyndon, Richelle'
'Wang, Yuxiang'
'Walton, Ian'
'Ma, Yao'
'Liu, Yang'
'Yu, Zhenzi'
'Zhu, Guanghui'
'Berens, Samuel'
'Chen, Yu-Sheng'
'Wang, SuYin G.'
'Vasenkov, Sergey'
'Sholl, David S.'
'Walton, Krista'
'Pang, Simon H.'
'Lively, Ryan'
_publ_section_title
;
 Unblocking A Rigid Purine MOF for Kinetic Separation of Xylenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04387D
_journal_year                    2022
_chemical_formula_moiety         'C10 H6 I2 N8 Zn2'
_chemical_formula_sum            'C10 H6 I2 N8 Zn2'
_chemical_formula_weight         622.77
_chemical_name_systematic        Zn(purine)I
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-16
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6197)
;
_audit_update_record
;
2021-04-21 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.057(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0372(18)
_cell_length_b                   10.1884(13)
_cell_length_c                   14.0589(19)
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      14.23
_cell_measurement_theta_min      2.19
_cell_volume                     2009.4(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Pilatus3 X CdTe 1M'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.990
_diffrn_reflns_theta_min         1.171
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_voltage           1000.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.8836.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.02242
_exptl_crystal_size_mid          0.02144
_exptl_crystal_size_min          0.01567
_refine_diff_density_max         1.984
_refine_diff_density_min         -2.210
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0979P)²+31.9630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3252
_reflns_number_total             4130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04387d2.cif
_cod_data_source_block           rs10d1
_cod_database_code               7130784
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C2(H2), C1(H1), C6(H6), C7(H7)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_exptl_crystal_mounting_method 'glass fiber in paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.82479(7) 1.10646(8) 0.50415(6) 0.0361(3) Uani 1 1 d . . . . .
I1 I 1.00504(6) 0.49381(8) 0.70663(8) 0.0403(3) Uani 1 1 d . . . . .
Zn1 Zn 0.83921(9) 0.58944(11) 0.68062(10) 0.0228(3) Uani 1 1 d . . . . .
Zn2 Zn 0.82525(9) 1.00557(11) 0.33864(10) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.5988(7) 0.6035(9) 0.7334(7) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.6744(6) 0.2780(9) 0.7764(7) 0.024(2) Uani 1 1 d . . . . .
N8 N 0.7858(7) 0.8198(8) 0.3261(7) 0.023(2) Uani 1 1 d . . . . .
N1 N 0.4629(7) 0.4930(9) 0.7942(7) 0.026(2) Uani 1 1 d . . . . .
N3 N 0.7387(7) 0.4672(9) 0.7264(8) 0.025(2) Uani 1 1 d . . . . .
N5 N 0.8049(7) 0.6056(9) 0.5389(7) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.7343(6) 0.6265(9) 0.2578(8) 0.025(2) Uani 1 1 d . . . . .
N6 N 0.7462(8) 0.4915(9) 0.3990(8) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.7508(10) 0.3373(10) 0.7477(9) 0.029(3) Uani 1 1 d . . . . .
H5 H 0.810095 0.293500 0.742138 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7555(8) 0.7537(11) 0.2453(9) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.750048 0.795137 0.184839 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6439(8) 0.4883(11) 0.7453(8) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.5106(8) 0.3759(11) 0.8028(8) 0.024(2) Uani 1 1 d . . . . .
H2 H 0.480905 0.300284 0.827941 0.029 Uiso 1 1 calc R U . . .
C1 C 0.5100(8) 0.5968(10) 0.7594(10) 0.029(3) Uani 1 1 d . . . . .
H1 H 0.474227 0.675588 0.752794 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7724(9) 0.5005(10) 0.4923(9) 0.029(3) Uani 1 1 d . . . . .
H6 H 0.766929 0.422504 0.528667 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7868(8) 0.7207(10) 0.3961(9) 0.023(2) Uani 1 1 d . . . . .
C9 C 0.7522(8) 0.6062(11) 0.3532(8) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.6031(8) 0.3722(10) 0.7735(8) 0.022(2) Uani 1 1 d . . . . .
C7 C 0.8106(8) 0.7221(11) 0.4889(9) 0.029(3) Uani 1 1 d . . . . .
H7 H 0.830893 0.800841 0.519694 0.034 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
I I -1.9018 0.6867 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2605 0.5371 '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
_geom_angle_publ_flag
N4 Zn1 I1 114.6(3) 2_656 . ?
N4 Zn1 N5 101.1(4) 2_656 . ?
N3 Zn1 I1 111.6(3) . . ?
N3 Zn1 N4 114.7(4) . 2_656 ?
N3 Zn1 N5 102.7(4) . . ?
N5 Zn1 I1 110.8(3) . . ?
N8 Zn2 I2 117.3(3) . . ?
N8 Zn2 N1 104.1(4) . 4_675 ?
N8 Zn2 N7 114.9(4) . 2_655 ?
N1 Zn2 I2 108.0(3) 4_675 . ?
N7 Zn2 I2 111.0(3) 2_655 . ?
N7 Zn2 N1 99.5(4) 2_655 4_675 ?
C1 N2 C4 111.6(9) . . ?
C5 N4 Zn1 128.1(8) . 2_646 ?
C5 N4 C3 105.7(9) . . ?
C3 N4 Zn1 126.2(7) . 2_646 ?
C10 N8 Zn2 128.3(8) . . ?
C10 N8 C8 102.8(9) . . ?
C8 N8 Zn2 128.9(7) . . ?
C2 N1 Zn2 116.2(8) . 4_576 ?
C1 N1 Zn2 125.8(7) . 4_576 ?
C1 N1 C2 118.1(10) . . ?
C5 N3 Zn1 126.1(8) . . ?
C5 N3 C4 102.8(10) . . ?
C4 N3 Zn1 131.2(7) . . ?
C6 N5 Zn1 118.8(8) . . ?
C6 N5 C7 117.8(10) . . ?
C7 N5 Zn1 123.4(8) . . ?
C10 N7 Zn2 126.7(9) . 2_645 ?
C10 N7 C9 103.8(10) . . ?
C9 N7 Zn2 129.1(7) . 2_645 ?
C9 N6 C6 112.8(10) . . ?
N4 C5 N3 114.7(11) . . ?
N4 C5 H5 122.6 . . ?
N3 C5 H5 122.6 . . ?
N8 C10 H10 122.3 . . ?
N7 C10 N8 115.4(10) . . ?
N7 C10 H10 122.3 . . ?
N2 C4 N3 124.3(9) . . ?
N2 C4 C3 126.0(11) . . ?
C3 C4 N3 109.6(10) . . ?
N1 C2 H2 121.3 . . ?
N1 C2 C3 117.4(10) . . ?
C3 C2 H2 121.3 . . ?
N2 C1 N1 128.6(10) . . ?
N2 C1 H1 115.7 . . ?
N1 C1 H1 115.7 . . ?
N5 C6 N6 127.6(10) . . ?
N5 C6 H6 116.2 . . ?
N6 C6 H6 116.2 . . ?
C9 C8 N8 107.6(10) . . ?
C7 C8 N8 132.1(10) . . ?
C7 C8 C9 120.3(10) . . ?
N7 C9 C8 110.3(10) . . ?
N6 C9 N7 126.1(10) . . ?
N6 C9 C8 123.4(11) . . ?
C4 C3 N4 107.2(10) . . ?
C2 C3 N4 134.3(11) . . ?
C2 C3 C4 117.9(10) . . ?
N5 C7 H7 121.0 . . ?
C8 C7 N5 118.0(10) . . ?
C8 C7 H7 121.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Zn2 2.5440(16) . ?
I1 Zn1 2.5378(16) . ?
Zn1 N4 2.025(9) 2_656 ?
Zn1 N3 2.005(10) . ?
Zn1 N5 2.039(10) . ?
Zn2 N8 1.978(8) . ?
Zn2 N1 2.052(10) 4_675 ?
Zn2 N7 1.993(10) 2_655 ?
N2 C4 1.341(14) . ?
N2 C1 1.313(16) . ?
N4 C5 1.308(16) . ?
N4 C3 1.386(14) . ?
N8 C10 1.375(15) . ?
N8 C8 1.410(13) . ?
N1 C2 1.371(14) . ?
N1 C1 1.348(15) . ?
N3 C5 1.366(13) . ?
N3 C4 1.384(15) . ?
N5 C6 1.328(15) . ?
N5 C7 1.383(14) . ?
N7 C10 1.343(14) . ?
N7 C9 1.372(15) . ?
N6 C6 1.352(17) . ?
N6 C9 1.338(15) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C4 C3 1.378(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(16) . ?
C1 H1 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.392(15) . ?
C8 C7 1.335(17) . ?
C7 H7 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N4 C5 N3 -177.7(8) 2_646 . . . ?
Zn1 N4 C3 C4 176.6(8) 2_646 . . . ?
Zn1 N4 C3 C2 6.1(19) 2_646 . . . ?
Zn1 N3 C5 N4 180.0(8) . . . . ?
Zn1 N3 C4 N2 1.4(18) . . . . ?
Zn1 N3 C4 C3 178.7(8) . . . . ?
Zn1 N5 C6 N6 -179.9(10) . . . . ?
Zn1 N5 C7 C8 179.6(9) . . . . ?
Zn2 N8 C10 N7 179.2(8) . . . . ?
Zn2 N8 C8 C9 179.9(8) . . . . ?
Zn2 N8 C8 C7 2(2) . . . . ?
Zn2 N1 C2 C3 -180.0(8) 4_576 . . . ?
Zn2 N1 C1 N2 177.0(10) 4_576 . . . ?
Zn2 N7 C10 N8 172.6(8) 2_645 . . . ?
Zn2 N7 C9 N6 11.0(17) 2_645 . . . ?
Zn2 N7 C9 C8 -174.6(8) 2_645 . . . ?
N2 C4 C3 N4 179.8(11) . . . . ?
N2 C4 C3 C2 -7.8(19) . . . . ?
N8 C8 C9 N7 3.3(13) . . . . ?
N8 C8 C9 N6 178.0(10) . . . . ?
N8 C8 C7 N5 -179.2(12) . . . . ?
N1 C2 C3 N4 175.1(12) . . . . ?
N1 C2 C3 C4 5.3(16) . . . . ?
N3 C4 C3 N4 2.6(14) . . . . ?
N3 C4 C3 C2 174.9(10) . . . . ?
C5 N4 C3 C4 -2.2(13) . . . . ?
C5 N4 C3 C2 -172.7(13) . . . . ?
C5 N3 C4 N2 -179.2(12) . . . . ?
C5 N3 C4 C3 -1.9(13) . . . . ?
C10 N8 C8 C9 -3.3(12) . . . . ?
C10 N8 C8 C7 179.1(13) . . . . ?
C10 N7 C9 N6 -176.3(11) . . . . ?
C10 N7 C9 C8 -1.8(12) . . . . ?
C4 N2 C1 N1 -0.1(19) . . . . ?
C4 N3 C5 N4 0.5(14) . . . . ?
C2 N1 C1 N2 -2(2) . . . . ?
C1 N2 C4 N3 -178.1(12) . . . . ?
C1 N2 C4 C3 5.0(18) . . . . ?
C1 N1 C2 C3 -1.1(16) . . . . ?
C6 N5 C7 C8 -2.6(17) . . . . ?
C6 N6 C9 N7 177.1(11) . . . . ?
C6 N6 C9 C8 3.3(17) . . . . ?
C8 N8 C10 N7 2.4(13) . . . . ?
C9 N7 C10 N8 -0.4(13) . . . . ?
C9 N6 C6 N5 -2.5(19) . . . . ?
C9 C8 C7 N5 3.5(18) . . . . ?
C3 N4 C5 N3 1.1(14) . . . . ?
C7 N5 C6 N6 2.3(19) . . . . ?
C7 C8 C9 N7 -178.8(11) . . . . ?
C7 C8 C9 N6 -4.1(18) . . . . ?
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
_platon_squeeze_void_content
1 0.000 -0.021 0.000 252 71 ' '
2 0.500 -0.015 0.500 252 71 ' '
3 0.475 0.147 -0.004 11 0 ' '
4 0.975 0.353 0.496 11 0 ' '
5 0.025 0.647 0.504 11 0 ' '
6 0.525 0.853 0.004 11 0 ' '
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
