Effects of Extending the π-Electron System of Pillaring Linkers on Fluorescence Sensing of Aromatic Compounds in Two Isoreticular Metal‒Organic Frameworks
Azhdari Tehrani, Alireza; Ghasempour, Hosein; Morsali, Ali; Makhloufi, Gamall; Janiak, Christoph; Crystal Growth & Design 15 (2015) 5543–; doi:10.1021/acs.cgd.5b01175

data_4516490
_publ_section_title
;
 Effects of Extending the \p-Electron System of Pillaring Linkers on
 Fluorescence Sensing of Aromatic Compounds in Two Isoreticular
 Metal--Organic Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5543
_journal_paper_doi               10.1021/acs.cgd.5b01175
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C25 H16 N2 O5 Zn'
_chemical_formula_sum            'C25 H16 N2 O5 Zn'
_chemical_formula_weight         489.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 112.148(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8175(15)
_cell_length_b                   25.123(2)
_cell_length_c                   16.457(2)
_cell_measurement_reflns_used    4228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.984
_cell_measurement_theta_min      2.647
_cell_volume                     5674.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.841
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32065
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.048
_diffrn_reflns_theta_min         1.621
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
;
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.0568P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3406
_reflns_number_total             4328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01175_si_002.cif
_cod_data_source_block           S20-2
_cod_original_cell_volume        5674.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516490
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2013-2
_shelx_res_checksum              81127
_shelx_hkl_checksum              1439