A bio-compatible pyridine-pyrazole hydrazide based compartmental receptor for Al<sup>3+</sup> sensing and its application in cell imaging.
Das, Bhriguram; Dolai, Malay; Ghosh, Avijit; Dhara, Anamika; Mahapatra, Ananya Das; Chattopadhyay, Debprasad; Mabhai, Subhabrata; Jana, Atanu; Dey, Satyajit; Misra, Ajay; Analytical methods : advancing methods and applications 13 (2021) 4266–4279; doi:10.1039/d1ay00963j

data_1564330
_publ_section_title
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 A bio-compatible pyridine-pyrazole hydrazide based compartmental receptor
 for Al<sup>3+</sup> sensing and its application in cell imaging.
;
_journal_issue                   37
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              4266
_journal_page_last               4279
_journal_paper_doi               10.1039/d1ay00963j
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C34 H28 Cu2 N12 O12'
_chemical_formula_weight         923.76
_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
;
2021-04-05 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                73.774(2)
_cell_angle_beta                 70.534(2)
_cell_angle_gamma                80.563(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4663(13)
_cell_length_b                   9.2044(14)
_cell_length_c                   11.8424(18)
_cell_measurement_reflns_used    5806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.56
_cell_volume                     832.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9623
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.8753
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0859P)^2^+1.2631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                3071
_reflns_number_total             3719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ay00963j3.cif
_cod_data_source_block           skkar38
_cod_depositor_comments
;
The following automatic conversions were performed:

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 1564329--1564330.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1564330