Synthesis of an unprecedented H-stitched binuclear crystal structure based on selective fluorescence recognition of Zn2+ in newly synthesized Schiff base ligand with DFT and imaging application in living cells
Mati, Soumya Sundar; Konar, Saugata; Samai, Boby; New Journal of Chemistry 45 (2021) 18459–18471; doi:10.1039/D1NJ03471E

data_7060943
_publ_section_title
;
 Synthesis of an unprecedented H-stitched binuclear crystal structure
 based on selective fluorescence recognition of Zn2+ in newly synthesized
 Schiff base ligand with DFT and imaging application in living cells
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18459
_journal_page_last               18471
_journal_paper_doi               10.1039/D1NJ03471E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C22 H19 N8 O2 Zn, Cl O4'
_chemical_formula_sum            'C22 H19 Cl N8 O6 Zn'
_chemical_formula_weight         592.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2021-05-25 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.404(2)
_cell_angle_beta                 109.640(2)
_cell_angle_gamma                101.574(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2000(4)
_cell_length_b                   13.6170(4)
_cell_length_c                   17.2854(6)
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      1.27
_cell_volume                     2831.46(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31720
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+1.2714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                7390
_reflns_number_total             9622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj03471e2.cif
_cod_data_source_block           sk
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060943.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H38 Cl2 N16 O12 Zn2'
_cod_original_formula_weight         1184.58
_cod_original_formula_moiety         'C44 H38 N16 O4 Zn2, 2(Cl O4)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2831.46(15)
_cod_database_code               7060943