Supramolecular assembly of a 4-(1-naphthylvinyl)pyridine-appended Zn(ii) coordination compound for the turn-on fluorescence sensing of trivalent metal ions (Fe3+, Al3+, and Cr3+) and cell imaging application
Dutta, Basudeb; Dey, Sunanda; Pal, Kunal; Bera, Sambhunath; Naaz, Sanobar; Jana, Kuladip; Sinha, Chittaranjan; Mir, Mohammad Hedayetullah; New Journal of Chemistry 44 (2020) 13163–13171; doi:10.1039/D0NJ01608J

data_7059777
_publ_section_title
;
 Supramolecular assembly of a 4-(1-naphthylvinyl)pyridine-appended Zn(ii)
 coordination compound for the turn-on fluorescence sensing of trivalent
 metal ions (Fe3+, Al3+, and Cr3+) and cell imaging application
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13163
_journal_page_last               13171
_journal_paper_doi               10.1039/D0NJ01608J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C36 H26 N4 S2 Zn'
_chemical_formula_sum            'C36 H26 N4 S2 Zn'
_chemical_formula_weight         644.10
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-22
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.990(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.760(4)
_cell_length_b                   6.1009(6)
_cell_length_c                   17.523(2)
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.66
_cell_volume                     3156.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18433
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.410
_exptl_absorpt_coefficient_mu    0.942
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0453P)^2^+1.5330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2257
_reflns_number_total             2774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01608j2.cif
_cod_data_source_block           crs_bdmc20_0m_a
_cod_depositor_comments
;Adding full bibliography for 7059777.cif.

 Adding full bibliography for 7059777.cif.
;
_cod_database_code               7059777
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C4(H4), C6(H6), C5(H5), C14(H14), C2(H2), C1(H1), C10(H10),
 C11(H11), C17(H17), C15(H15), C16(H16)
;
_shelx_res_checksum              79476
_olex2_submission_special_instructions 'No special instructions were received'