#------------------------------------------------------------------------------
#$Date: 2019-03-08 01:01:41 +0200 (Fri, 08 Mar 2019) $
#$Revision: 214042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/31/7123110.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_7123110
loop_
_publ_author_name
'Wu, Xiao-Qin'
'Liu, Yan'
'Feng, Pei-qi'
'Wei, Xuehong'
'Qiu, Xiao-Hang'
'Ma, Jian-Gong'
_publ_section_title
;
 Design of the Zn-MOF Biosensor via a Ligand “Lock” for the
 Recognition and Distinction of S-containing Amino Acids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01701A
_journal_year                    2019
_chemical_formula_moiety         'C24 H14 O22 S4 Zn4'
_chemical_formula_sum            'C24 H14 O22 S4 Zn4'
_chemical_formula_weight         1044.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-09 deposited with the CCDC.    2019-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.497(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3588(12)
_cell_length_b                   15.763(2)
_cell_length_c                   15.6688(16)
_cell_measurement_reflns_used    2914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2480
_cell_measurement_theta_min      3.1830
_cell_volume                     3448.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  93.00   1.00   52.10    --   18.94 178.00 -90.00   55
  2  ω    -30.00   6.00   1.00   52.10    --   18.94 -57.00 -30.00   36
  3  ω    -40.00  50.00   1.00   52.10    --  -19.25  57.00  60.00   90
  4  ω    -48.00   5.00   1.00   52.10    --  -19.25  77.00 -90.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0498450000
_diffrn_orient_matrix_UB_12      0.0081200000
_diffrn_orient_matrix_UB_13      0.0138761000
_diffrn_orient_matrix_UB_21      -0.0067864000
_diffrn_orient_matrix_UB_22      0.0403458000
_diffrn_orient_matrix_UB_23      -0.0203956000
_diffrn_orient_matrix_UB_31      -0.0070962000
_diffrn_orient_matrix_UB_32      0.0180667000
_diffrn_orient_matrix_UB_33      0.0395200000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_unetI/netI     0.1621
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_number            6308
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.968
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         6308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.1236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3601
_refine_ls_wR_factor_ref         0.4000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2520
_reflns_number_total             6308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc01701a2.cif
_cod_data_source_block           p151130b
_cod_original_cell_volume        3448.6(7)
_cod_database_code               7123110
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'zn1 c1 o1 s1'
_chemical_oxdiff_usercomment     Zn-1
_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.
;
_exptl_absorpt_special_details   SADABS
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H00A(0.5) H00B(0.5) H2AA(0.5) H2AB(0.5) O1AA(0.5) H1AA(0.5)
 H1AB(0.5) O(0.5)
3.a Rotating group:
 O008(H00A,H00B), O2AA(H2AA,H2AB), O1AA(H1AA,H1AB)
3.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00S(H00S), C00U(H00U), C015(H015)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.091
_oxdiff_exptl_absorpt_empirical_full_min 0.455
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, z'
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
Zn01 Zn 0.86139(10) 0.0000 -0.13807(10) 0.0345(5) Uani 1 2 d S T P
Zn02 Zn 0.63711(14) 0.5000 0.21869(13) 0.0657(8) Uani 1 2 d S T P
Zn03 Zn 0.86087(10) 0.5000 0.36267(10) 0.0333(5) Uani 1 2 d S T P
Zn04 Zn 0.63756(10) 0.0000 -0.28122(10) 0.0347(5) Uani 1 2 d S T P
S005 S 0.74418(19) 0.2656(2) 0.0717(2) 0.0540(9) Uani 1 1 d . . .
S006 S 0.74312(18) 0.2412(2) -0.42702(18) 0.0476(8) Uani 1 1 d . . .
O007 O 0.7004(7) 0.5000 0.3490(7) 0.053(3) Uani 1 2 d S T P
O008 O 1.0096(7) 0.5000 0.3929(10) 0.064(3) Uani 1 2 d S T P
H00A H 1.0311 0.4793 0.3495 0.096 Uiso 0.5 1 d GR . .
H00B H 1.0328 0.4651 0.4360 0.096 Uiso 0.5 1 d GR . .
O009 O 0.8544(5) 0.0958(6) -0.2302(6) 0.063(2) Uani 1 1 d . . .
O00A O 0.7096(5) 0.1049(6) -0.3169(5) 0.062(2) Uani 1 1 d . . .
O00B O 0.8701(5) 0.4129(5) -0.5382(5) 0.059(2) Uani 1 1 d . . .
C00C C 0.7876(8) 0.1276(7) -0.2939(7) 0.041(3) Uani 1 1 d . . .
O00E O 0.7201(5) 0.1438(7) -0.0587(6) 0.076(3) Uani 1 1 d . . .
O00F O 0.8740(5) 0.0970(5) -0.0414(5) 0.054(2) Uani 1 1 d . . .
C00G C 0.9161(7) 0.2883(7) -0.3996(7) 0.049(3) Uani 1 1 d . . .
H00G H 0.9738 0.3098 -0.4076 0.059 Uiso 1 1 calc R . .
O00H O 0.6994(6) 0.0000 -0.1512(6) 0.047(3) Uani 1 2 d S T P
O00I O 0.7189(5) 0.3786(5) -0.5587(5) 0.054(2) Uani 1 1 d . . .
O00J O 0.8536(6) 0.4086(6) 0.2669(6) 0.076(3) Uani 1 1 d . . .
C00K C 0.8036(6) 0.3687(7) -0.5205(7) 0.037(2) Uani 1 1 d . . .
O00L O 0.7072(5) 0.4086(5) 0.1789(5) 0.050(2) Uani 1 1 d . . .
C00M C 0.8311(6) 0.3126(7) -0.4501(7) 0.041(3) Uani 1 1 d . . .
C00P C 0.8257(7) 0.3206(7) 0.1496(7) 0.047(3) Uani 1 1 d . . .
C00Q C 0.8192(8) 0.1936(9) -0.3416(8) 0.064(4) Uani 1 1 d . . .
C00S C 0.9123(9) 0.2317(10) -0.3377(9) 0.070(4) Uani 1 1 d . . .
H00S H 0.9661 0.2174 -0.2943 0.084 Uiso 1 1 calc R . .
C00T C 0.8053(7) 0.1452(8) -0.0257(6) 0.049(3) Uani 1 1 d . . .
C00U C 0.9185(8) 0.3001(8) 0.1495(8) 0.054(3) Uani 1 1 d . . .
H00U H 0.9714 0.3236 0.1880 0.065 Uiso 1 1 calc R . .
C00V C 0.8349(8) 0.2150(8) 0.0397(7) 0.051(3) Uani 1 1 d . . .
C010 C 0.8001(8) 0.3869(8) 0.2026(7) 0.045(3) Uani 1 1 d . . .
C015 C 0.9250(8) 0.2421(9) 0.0875(9) 0.065(4) Uani 1 1 d . . .
H015 H 0.9826 0.2224 0.0777 0.078 Uiso 1 1 calc R . .
O2AA O 1.0070(6) 0.0000 -0.1145(6) 0.046(3) Uani 1 2 d S T P
H2AA H 1.0825 -0.0538 -0.1049 0.069 Uiso 0.5 1 d GR . .
H2AB H 1.0862 0.0183 -0.0496 0.069 Uiso 0.5 1 d GR . .
O1AA O 0.5356(10) 0.0935(11) -0.2479(8) 0.058(4) Uani 0.5 1 d . . .
H1AA H 0.5498 0.1585 -0.2199 0.088 Uiso 0.5 1 d GR . .
H1AB H 0.4566 0.0884 -0.2540 0.088 Uiso 0.5 1 d GR . .
O O 0.5238(8) 0.4763(8) 0.1357(8) 0.046(5) Uani 0.5 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O009 Zn01 O009 93.4(5) 4 .
O009 Zn01 O00F 177.8(3) . 4
O009 Zn01 O00F 87.4(3) . .
O009 Zn01 O00F 87.4(3) 4 4
O009 Zn01 O00F 177.8(3) 4 .
O009 Zn01 O00H 93.1(3) 4 .
O009 Zn01 O00H 93.1(3) . .
O00F Zn01 O00F 91.8(5) 4 .
O00F Zn01 O00H 88.9(2) . .
O00F Zn01 O00H 88.9(2) 4 .
O2AA Zn01 O009 90.4(3) . 4
O2AA Zn01 O009 90.4(3) . .
O2AA Zn01 O00F 87.6(3) . .
O2AA Zn01 O00F 87.6(3) . 4
O2AA Zn01 O00H 174.9(4) . .
O00L Zn02 O007 100.3(3) . .
O00L Zn02 O007 100.3(3) 4_565 .
O00L Zn02 O00L 95.8(4) . 4_565
O Zn02 O007 144.3(5) . .
O Zn02 O007 144.3(5) 4_565 .
O Zn02 O00L 110.9(4) 4_565 .
O Zn02 O00L 93.5(4) 4_565 4_565
O Zn02 O00L 93.5(4) . .
O Zn02 O00L 110.9(5) . 4_565
O Zn02 O 23.1(8) 4_565 .
O008 Zn03 O007 172.5(5) . .
O00B Zn03 O007 87.5(3) 1_556 .
O00B Zn03 O007 87.5(3) 4_566 .
O00B Zn03 O008 86.9(4) 1_556 .
O00B Zn03 O008 86.9(4) 4_566 .
O00B Zn03 O00B 83.9(5) 4_566 1_556
O00B Zn03 O00J 177.6(4) 1_556 4_565
O00B Zn03 O00J 93.8(4) 4_566 4_565
O00B Zn03 O00J 177.6(4) 4_566 .
O00B Zn03 O00J 93.8(4) 1_556 .
O00J Zn03 O007 93.1(3) . .
O00J Zn03 O007 93.1(3) 4_565 .
O00J Zn03 O008 92.3(4) 4_565 .
O00J Zn03 O008 92.3(4) . .
O00J Zn03 O00J 88.5(6) . 4_565
O00A Zn04 O00A 104.3(5) 4 .
O00A Zn04 O1AA 86.2(5) . .
O00A Zn04 O1AA 168.3(5) 4 .
O00A Zn04 O1AA 168.3(5) . 4
O00A Zn04 O1AA 86.2(5) 4 4
O00H Zn04 O00A 98.1(3) . .
O00H Zn04 O00A 98.1(3) . 4
O00H Zn04 O1AA 85.5(4) . 4
O00H Zn04 O1AA 85.5(4) . .
O1AA Zn04 O1AA 83.0(9) 4 .
C00V S005 C00P 90.2(5) . .
C00Q S006 C00M 94.8(5) . .
Zn02 O007 Zn03 107.6(4) . .
C00C O009 Zn01 135.7(7) . .
C00C O00A Zn04 131.9(8) . .
C00K O00B Zn03 128.0(7) . 1_554
O009 C00C C00Q 114.5(10) . .
O00A C00C O009 127.2(11) . .
O00A C00C C00Q 118.2(11) . .
C00T O00F Zn01 127.3(6) . .
C00S C00G C00M 115.8(10) . .
Zn04 O00H Zn01 106.8(4) . .
C010 O00J Zn03 138.0(9) . .
O00B C00K C00M 115.7(8) . .
O00I C00K O00B 122.2(10) . .
O00I C00K C00M 121.9(9) . .
C010 O00L Zn02 131.0(7) . .
C00G C00M S006 106.8(8) . .
C00G C00M C00K 134.0(9) . .
C00K C00M S006 118.4(7) . .
C00U C00P S005 112.4(9) . .
C00U C00P C010 123.6(10) . .
C010 C00P S005 123.7(8) . .
C00C C00Q S006 121.0(9) . .
C00C C00Q C00S 133.4(12) . .
C00S C00Q S006 105.5(10) . .
C00G C00S C00Q 116.1(11) . .
O00E C00T O00F 129.6(11) . .
O00E C00T C00V 113.8(10) . .
O00F C00T C00V 116.6(9) . .
C015 C00U C00P 113.0(11) . .
C00T C00V S005 115.6(8) . .
C015 C00V S005 112.0(10) . .
C015 C00V C00T 132.0(11) . .
O00J C010 O00L 125.2(11) . .
O00J C010 C00P 120.4(11) . .
O00L C010 C00P 113.4(9) . .
C00U C015 C00V 112.4(11) . .
O O Zn02 78.5(4) 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O009 2.075(9) 4
Zn01 O009 2.075(9) .
Zn01 O00F 2.130(8) 4
Zn01 O00F 2.130(8) .
Zn01 O00H 2.287(9) .
Zn01 O2AA 2.037(9) .
Zn02 O007 2.032(10) .
Zn02 O00L 1.942(8) 4_565
Zn02 O00L 1.942(8) .
Zn02 O 1.869(12) .
Zn02 O 1.869(12) 4_565
Zn03 O007 2.263(10) .
Zn03 O008 2.077(9) .
Zn03 O00B 2.054(7) 1_556
Zn03 O00B 2.054(7) 4_566
Zn03 O00J 2.066(8) .
Zn03 O00J 2.066(8) 4_565
Zn04 O00A 2.095(9) .
Zn04 O00A 2.095(9) 4
Zn04 O00H 2.023(9) .
Zn04 O1AA 2.224(14) .
Zn04 O1AA 2.224(14) 4
S005 C00P 1.716(11) .
S005 C00V 1.700(11) .
S006 C00M 1.791(10) .
S006 C00Q 1.693(12) .
O009 C00C 1.313(13) .
O00A C00C 1.150(12) .
O00B Zn03 2.054(7) 1_554
O00B C00K 1.264(11) .
C00C C00Q 1.415(16) .
O00E C00T 1.212(11) .
O00F C00T 1.313(13) .
C00G C00M 1.345(14) .
C00G C00S 1.329(16) .
O00I C00K 1.235(10) .
O00J C010 1.166(12) .
C00K C00M 1.397(15) .
O00L C010 1.343(13) .
C00P C00U 1.372(15) .
C00P C010 1.436(16) .
C00Q C00S 1.454(17) .
C00T C00V 1.496(16) .
C00U C015 1.353(17) .
C00V C015 1.401(16) .
O O 0.75(3) 4_565
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 -0.062 0.399 -0.025 1961 676 ' '
