A smart switchable module for the detection of multiple ions via turn-on dual-optical readout and their cell imaging studies.
Rai, Abhishek; Singh, Alok Kumar; Sonkar, Avinash Kumar; Prakash, Anand; Roy, Jagat Kumar; Nagarajan, Rajamani; Mishra, Lallan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8272–8277; doi:10.1039/c6dt01090c

data_7038977
_publ_section_title
;
 A smart switchable module for the detection of multiple ions via turn-on
 dual-optical readout and their cell imaging studies.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8272
_journal_page_last               8277
_journal_paper_doi               10.1039/c6dt01090c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C33 H32 N5 O4 S'
_chemical_formula_sum            'C33 H32 N5 O4 S'
_chemical_formula_weight         594.7
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2015-11-04T15:23:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-01-29 deposited with the CCDC.
2016-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.583(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4023(14)
_cell_length_b                   11.8559(7)
_cell_length_c                   18.238(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3028.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.693
_diffrn_measurement_device_type  goniometer
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8369
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         98.96
_diffrn_reflns_theta_min         96.15
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+1.8630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.147
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                3631
_reflns_number_total             5563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01090c2.cif
_cod_data_source_block           nlthrhod
_cod_depositor_comments          'Adding full bibliography for 7038977.cif.'
_cod_original_cell_volume        3028.6(5)
_cod_original_sg_symbol_H-M      'p 21/n'
_cod_database_code               7038977