Fluorescent Selectivity for Small Molecules of Three Zn-MOFs with different Topologies Based on a Tetracarboxylate Ligand
Yang, Jie; Zhang, Liangliang; wang, xiao qing; Wang, Rongming; Dai, Fangna; Sun, Daofeng; RSC Adv.  (2015) –; doi:10.1039/C5RA10391F

data_7221587
_publ_section_title
;
 Fluorescent Selectivity for Small Molecules of Three Zn-MOFs with
 different Topologies Based on a Tetracarboxylate Ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA10391F
_journal_year                    2015
_chemical_formula_moiety         '0.06(C198 H90 O90 Zn18)'
_chemical_formula_sum            'C11 H5 O5 Zn'
_chemical_formula_weight         282.52
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-01-06 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   19.0926(9)
_cell_length_b                   19.0926(9)
_cell_length_c                   37.8155(15)
_cell_measurement_reflns_used    2886
_cell_measurement_temperature    293.57(10)
_cell_measurement_theta_max      69.8040
_cell_measurement_theta_min      5.3730
_cell_volume                     11938.0(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.57(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    0.00   58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 58

  2 omega   22.00  115.00   1.0000    1.8300
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 93

  3 omega   -3.00   64.00   1.0000    1.8300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -180.0000 67

  4 omega   73.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 42

  5 omega   85.00  166.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  150.0000 81

  6 omega   37.00   67.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   30.0000 30

  7 omega  117.00  171.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -120.0000 54

  8 omega   75.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -120.0000 26

  9 omega   42.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 37

 10 omega   35.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 50

 11 omega  -69.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 91

 12 omega   22.00   47.00   1.0000    1.8300
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0335041000
_diffrn_orient_matrix_UB_12      0.0100215000
_diffrn_orient_matrix_UB_13      -0.0354849000
_diffrn_orient_matrix_UB_21      0.0538479000
_diffrn_orient_matrix_UB_22      0.0925662000
_diffrn_orient_matrix_UB_23      0.0029778000
_diffrn_orient_matrix_UB_31      0.0681204000
_diffrn_orient_matrix_UB_32      -0.0045808000
_diffrn_orient_matrix_UB_33      -0.0198208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            8035
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.63
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2538
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+9.8341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                1887
_reflns_number_total             2575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra10391f2.cif
_cod_data_source_block           yj-2594
_cod_database_code               7221587
_chemical_oxdiff_formula         'C H O Zn'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'