Highly selective detection of palladium and picric acid by a luminescent MOF: a dual functional fluorescent sensor
Suresh Sanda; Srinivasulu Parshamoni; Soumava Biswas; Sanjit Konar; Chem.Commun. 51 (2015) 6576–; doi:10.1039/C4cc10442K

data_7116899
_publ_section_title
;
 Highly selective detection of palladium and picric acid by a luminescent
 MOF: a dual functional fluorescent sensor
;
_journal_name_full               Chem.Commun.
_journal_page_first              6576
_journal_paper_doi               10.1039/C4cc10442K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C27 H17 N O4 Zn, 0.5(C20 H16 N2)'
_chemical_formula_sum            'C37 H25 N2 O4 Zn'
_chemical_formula_weight         626.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2014-12-09 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                89.784(3)
_cell_angle_beta                 76.441(3)
_cell_angle_gamma                75.603(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8824(7)
_cell_length_b                   11.5480(8)
_cell_length_c                   15.6480(11)
_cell_measurement_reflns_used    1809
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.60
_cell_volume                     1678.7(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.942
_diffrn_reflns_theta_min         2.278
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.772
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+1.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7138
_reflns_number_total             8032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc10442k2.cif
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_database_code               7116899
_shelxl_version_number           2014/6
_shelx_res_checksum              63128
_shelx_hkl_checksum              62789