A pyridine dicarboxylate based hydrazone Schiff base for reversible colorimetric recognition of Ni2+ and PPi
Bawa, Rashim; Negi, Swati; Singh, Bholey; Pani, Balaram; Kumar, Rakesh; RSC Advances 13 (2023) 15391–15400; doi:10.1039/D3RA02021E

data_7246821
_publ_section_title
;
 A pyridine dicarboxylate based hydrazone Schiff base for reversible
 colorimetric recognition of Ni2+ and PPi
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              15391
_journal_page_last               15400
_journal_paper_doi               10.1039/D3RA02021E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C52 H43 N8 Ni O16.5'
_chemical_formula_weight         1102.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-11 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                82.233(8)
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.418(6)
_cell_length_b                   19.301(7)
_cell_length_c                   35.287(12)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.29
_cell_volume                     11079(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_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  0.078
_diffrn_reflns_av_unetI/netI     0.9911
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            257808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.824
_diffrn_reflns_theta_min         1.919
_exptl_absorpt_coefficient_mu    5.814
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_description       rod
_exptl_crystal_F_000             6950
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2813
_refine_ls_number_reflns         51315
_refine_ls_number_restraints     884
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.5508
_refine_ls_R_factor_gt           0.2187
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11466
_reflns_number_total             51315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra02021e2.cif
_cod_data_source_block           TRY_a
_cod_depositor_comments
;

2025-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H N Ni O'
_cod_original_formula_weight         101.74
_cod_original_formula_units_Z            139
_cod_original_cell_volume        11080(7)
_cod_database_code               7246821
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              62126
_shelx_hkl_checksum              66629