A highly selective “ON‒OFF” probe for colorimetric and fluorometric sensing of Cu2+ in water
Naskar, Barnali; Modak, Ritwik; Maiti, Dilip K.; Bauzá, Antonio; Frontera, Antonio; Maiti, Pulak Kumar; Mandal, Sukhendu; Goswami, Sanchita; RSC Adv. 7 (2017) 11312–; doi:10.1039/C6RA27017D

data_7227681
_publ_section_title
;
 A highly selective &#x201C;ON--OFF&#x201D; probe for colorimetric and
 fluorometric sensing of Cu2+ in water
;
_journal_issue                   19
_journal_name_full               'RSC Adv.'
_journal_page_first              11312
_journal_paper_doi               10.1039/C6RA27017D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C19 H26 N2 O9 Zn2, C N S'
_chemical_formula_sum            'C20 H26 N3 O9 S Zn2'
_chemical_formula_weight         615.28
_chemical_name_systematic        Complex1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                85.243(5)
_cell_angle_beta                 84.810(5)
_cell_angle_gamma                87.894(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3433(13)
_cell_length_b                   12.2995(18)
_cell_length_c                   15.029(2)
_cell_measurement_reflns_used    15705
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      1.4
_cell_volume                     1530.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15705
_diffrn_reflns_theta_full        24.17
_diffrn_reflns_theta_max         24.2
_diffrn_reflns_theta_min         1.4
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.3755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630.0
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         11.853
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.517
_refine_ls_extinction_coef       0.011(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.2431
_refine_ls_R_factor_gt           0.2368
_refine_ls_shift/su_max          0.822
_refine_ls_shift/su_mean         0.111
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.9000P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6462
_refine_ls_wR_factor_ref         0.6685
_reflns_number_gt                4349
_reflns_number_total             4826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra27017d2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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_original_formula_sum        ' C20 H26 N3 O9 S Zn2'
_cod_database_code               7227681