Effective Detection of Mycotoxins by a Highly Luminescent Metal-Organic Framework.
Hu, Zhichao; Lustig, William P.; Zhang, Jingming; Zheng, Chong; Wang, Hao; Teat, Simon J.; Gong, Qihan; Rudd, Nathan D.; Li, Jing; Journal of the American Chemical Society 137 (2015) 16209–16215; doi:10.1021/jacs.5b10308

data_4124826
_publ_section_title
;
 Effective Detection of Mycotoxins by a Highly Luminescent Metal-Organic
 Framework.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16209
_journal_page_last               16215
_journal_paper_doi               10.1021/jacs.5b10308
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C111 H72 N6 O12 Zn3'
_chemical_formula_weight         1877.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.176(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.091(2)
_cell_length_b                   25.4060(14)
_cell_length_c                   17.1248(9)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.41
_cell_volume                     19178.7(17)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXT 2014/3 (beta test)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_laue_measured_fraction_full 0.986
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            83865
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.375
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         1.746
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/2 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.650
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.162(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         26709
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0965P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1507
_reflns_Friedel_coverage         0.948
_reflns_friedel_fraction_full    0.986
_reflns_friedel_fraction_max     0.986
_reflns_number_gt                21842
_reflns_number_total             26709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b10308_si_002.cif
_cod_data_source_block           wpl1_119
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               4124826
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.928
_shelxl_version_number           2014-3
_shelx_res_checksum              74757
_shelx_hkl_checksum              13807
_shelx_fab_checksum              86507