Intracellular detection of Cu(2+) and S(2-) ions through a quinazoline functionalized benzimidazole-based new fluorogenic differential chemosensor.
Paul, Anup; Anbu, Sellamuthu; Sharma, Gunjan; Kuznetsov, Maxim L.; Guedes da Silva, M Fátima C; Koch, Biplob; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16953–16964; doi:10.1039/c5dt02662h

data_7036292
_publ_section_title
;
 Intracellular detection of Cu(2+) and S(2-) ions through a quinazoline
 functionalized benzimidazole-based new fluorogenic differential
 chemosensor.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16953
_journal_page_last               16964
_journal_paper_doi               10.1039/c5dt02662h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C20 H15 N3 O2, 0.5(H2 O), C3 H7 N1 O1'
_chemical_formula_sum            'C23 H23 N4 O3.5'
_chemical_formula_weight         411.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-09 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.193(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.236(3)
_cell_length_b                   17.580(3)
_cell_length_c                   14.370(3)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.62
_cell_volume                     3921.8(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.097
_diffrn_reflns_theta_min         1.851
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_platon_squeeze_details
;
 During the refinement of the structure, electron density peaks
 were located and were believed to be two highly disordered dimethylformamide
 molecules (by counting the number of electrons suppressed). All the
 attempts made to model these solvent molecules were not successful and
 they were removed using the SQUEEZE routine from PLATON (Spek, 2003).
 The reported final sum formula contains all atoms that are most possibly
 present in the crystal and thus contribute to the scattering.
;
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0870
_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^)+(0.1092P)^2^+13.9674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2934
_reflns_number_total             3884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02662h2.cif
_cod_data_source_block           H3L
_cod_depositor_comments
;
         Adding full bibliography for 7036292.cif.

2018-03-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C46 H46 N8 O7'
_cod_original_formula_weight         822.91
_cod_original_formula_moiety         '2(C20 H15 N3 O2), H2 O, 2(C3 H7 N1 O1)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        3921.7(12)
_cod_database_code               7036292
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              52853