Highly selective and sensitive recognition of Zn(ii) by a novel coumarinyl scaffold following spectrofluorometric technique and its application in living cells
Dey, Sunanda; Purkait, Rakesh; Patra, Chiranjit; Saha, Moumita; Mondal, Sanchaita; Das Saha, Krishna; Sinha, Chittaranjan; New Journal of Chemistry 42 (2018) 16297–; doi:10.1039/C8NJ03597K

data_7057682
_publ_section_title
;
 Highly selective and sensitive recognition of Zn(ii) by a novel
 coumarinyl scaffold following spectrofluorometric technique and its
 application in living cells
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16297
_journal_paper_doi               10.1039/C8NJ03597K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C37 H28 N2 O8 Zn'
_chemical_formula_sum            'C37 H28 N2 O8 Zn'
_chemical_formula_weight         694.0
_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-2016/6
_audit_update_record
;
2018-07-18 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                113.500(18)
_cell_angle_beta                 114.072(12)
_cell_angle_gamma                90.059(14)
_cell_formula_units_Z            4
_cell_length_a                   14.770(8)
_cell_length_b                   15.310(8)
_cell_length_c                   18.022(12)
_cell_measurement_reflns_used    3726
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.33
_cell_volume                     3346(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2117
_diffrn_reflns_av_unetI/netI     0.3252
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27288
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.499
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_min         2.421
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       prism
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.674
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         10828
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.3186
_refine_ls_R_factor_gt           0.1294
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1876P)^2^+0.3177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2937
_refine_ls_wR_factor_ref         0.4109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2899
_reflns_number_total             10828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03597k2.cif
_cod_data_source_block           SF
_cod_depositor_comments          'Adding full bibliography for 7057682.cif.'
_cod_original_cell_volume        3347(3)
_cod_database_code               7057682
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              65148