Combined experimental and theoretical studies on selective sensing of zinc and pyrophosphate ions by rational design of compartmental chemosensor probe: Dual sensing behaviour via secondary recognition approach and cell imaging studies.
Mawai, Kiran; Nathani, Sandip; Roy, Partha; Singh, U. P.; Ghosh, Kaushik; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6421–6434; doi:10.1039/c8dt01016a

data_1549204
_publ_section_title
;
 Combined experimental and theoretical studies on selective sensing of
 zinc and pyrophosphate ions by rational design of compartmental
 chemosensor probe: Dual sensing behaviour via secondary recognition
 approach and cell imaging studies.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6421
_journal_page_last               6434
_journal_paper_doi               10.1039/c8dt01016a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C62 H50 N12 O2 Zn2, 0.5(C4 N2), 2(Cl O4)'
_chemical_formula_sum            'C64 H50 Cl2 N13 O10 Zn2'
_chemical_formula_weight         1362.85
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-22 deposited with the CCDC.
2018-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.956(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.3887(11)
_cell_length_b                   13.1644(4)
_cell_length_c                   31.1914(9)
_cell_measurement_reflns_used    16129
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.360
_cell_measurement_theta_min      1.31
_cell_volume                     12886.9(7)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            73661
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            square
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         16012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                7153
_reflns_number_total             16129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01016a2.cif
_cod_data_source_block           ups2536kg_km_znzn_0ma
_cod_depositor_comments          'Adding full bibliography for 1549204.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1549204