Thioether Side Chains Improve the Stability, Fluorescence, and Metal Uptake of a Metal‒Organic Framework
He, Jun; Yee, Ka-Kit; Xu, Zhengtao; Zeller, Matthias; Hunter, Allen D.; Chui, Stephen Sin-Yin; Che, Chi-Ming; Chemistry of Materials 23 (2011) 2940–; doi:10.1021/cm200557e

data_4000769
_publ_section_title
;
 Thioether Side Chains Improve the Stability, Fluorescence, and Metal
 Uptake of a Metal--Organic Framework
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2940
_journal_paper_doi               10.1021/cm200557e
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'C42 H48 O13 S12 Zn4'
_chemical_formula_weight         1407.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
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_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            8
_cell_length_a                   25.559(6)
_cell_length_b                   25.559
_cell_length_c                   25.559
_cell_measurement_reflns_used    433
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.80
_cell_measurement_theta_min      2.25
_cell_volume                     16697(4)
_computing_cell_refinement       'Apex2 v2008.2-4'
_computing_data_collection       'Apex2 v2008.2-4 (Bruker, 2008)'
_computing_data_reduction        'Apex2 v2008.2-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0613
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_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6397
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2008.2-4 (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.559
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.2272
_refine_ls_R_factor_gt           0.0948
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2878
_refine_ls_wR_factor_ref         0.3330
_reflns_number_gt                372
_reflns_number_total             1306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm200557e_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        16696(4)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4000769