A Luminescent Zinc(II) Metal-Organic Framework (MOF) with Conjugated π-Electron Ligand for High Iodine Capture and Nitro-Explosive Detection.
Yao, Ru-Xin; Cui, Xin; Jia, Xiao-Xia; Zhang, Fu-Qiang; Zhang, Xian-Ming; Inorganic chemistry 55 (2016) 9270–9275; doi:10.1021/acs.inorgchem.6b01312

data_4348531
_publ_section_title
;
 A Luminescent Zinc(II) Metal-Organic Framework (MOF) with Conjugated
 \p-Electron Ligand for High Iodine Capture and Nitro-Explosive Detection.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9270
_journal_page_last               9275
_journal_paper_doi               10.1021/acs.inorgchem.6b01312
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '0.11(C230.97 H124.11 N17.98 O77.07 Zn18)'
_chemical_formula_sum            'C25.66 H13.79 N1.99 O8.57 Zn2'
_chemical_formula_weight         617.74
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   18.8317(10)
_cell_length_b                   18.8317(10)
_cell_length_c                   38.5698(13)
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1750
_cell_measurement_theta_min      2.9180
_cell_volume                     11845.6(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -52.00   70.00   1.0000   24.3900
omega____ theta____ kappa____ phi______ frames
    -       18.2711    0.0000 -180.0000 122

  2 omega   -6.00   47.00   1.0000   24.3900
omega____ theta____ kappa____ phi______ frames
    -       18.2711  -77.0000  -90.0000 53

  3 omega  -25.00   16.00   1.0000   24.3900
omega____ theta____ kappa____ phi______ frames
    -      -18.5836  -99.0000   60.0000 41

  4 omega   -4.00   23.00   1.0000   24.3900
omega____ theta____ kappa____ phi______ frames
    -      -18.5836  -99.0000  -30.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0411146667
_diffrn_orient_matrix_UB_12      0.0082157333
_diffrn_orient_matrix_UB_13      0.0000622333
_diffrn_orient_matrix_UB_21      -0.0141308333
_diffrn_orient_matrix_UB_22      -0.0423865667
_diffrn_orient_matrix_UB_23      0.0022296333
_diffrn_orient_matrix_UB_31      -0.0015632333
_diffrn_orient_matrix_UB_32      -0.0051617667
_diffrn_orient_matrix_UB_33      -0.0182463667
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            18212
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.681
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    0.779
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      4.238
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0646
_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/[\s^2^(Fo^2^)+(0.1264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2093
_reflns_number_total             2961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01312_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        11845.6(13)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4348531
_chemical_oxdiff_formula         'C H N O Zn'
_shelx_estimated_absorpt_t_max   0.820
_shelx_estimated_absorpt_t_min   0.779
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N1, O13}
3. Restrained distances
 N2-N2
 2.1 with sigma of 0.01
4. Restrained planarity
 N1, C9, C9_$1, C10, C8, C8_$1
 with sigma of 0.1
 N1, C9, C10, C8
 with sigma of 0.01
5. Rigid bond restraints
 O2, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) = Uanis(C9)
Uanis(N1) = Uanis(O13)
7. Others
 Sof(H5)=Sof(C6B)=Sof(H6B)=1-FVAR(1)
 Sof(O13)=0.5*(1-FVAR(2))
 Sof(C6A)=Sof(H6A)=FVAR(1)
 Sof(N2)=0.25*FVAR(3)
 Sof(C10)=0.375*FVAR(3)
 Sof(N1)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=0.5*FVAR(3)
8.a Ternary CH refined with riding coordinates:
 C5(H5), C6A(H6A)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C9(H9), C8(H8)
;
_shelx_res_checksum              19334
_shelx_hkl_checksum              72054
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'