Acquiring preferred mode of aggregation through positional antagonism for saponification triggered gelation
Chand, Prem; Kumar, Ashish; New Journal of Chemistry 47 (2023) 6135–6143; doi:10.1039/D2NJ04858B

data_7062306
_publ_section_title
;
 Acquiring preferred mode of aggregation through positional antagonism for
 saponification triggered gelation
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6135
_journal_page_last               6143
_journal_paper_doi               10.1039/D2NJ04858B
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_compound_source
'5 aminoisophthalic acid, o-vanillin and Zinc nitrate hexahydrate'
_chemical_formula_moiety         'C52 H48 N6 O12 Zn'
_chemical_formula_sum            'C52 H48 N6 O12 Zn'
_chemical_formula_weight         1014.33
_chemical_melting_point          390
_chemical_name_common            'Complex B'
_chemical_name_systematic        '[Zn(LB)2]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-05 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.281(2)
_cell_angle_beta                 90.399(2)
_cell_angle_gamma                102.671(2)
_cell_formula_units_Z            4
_cell_length_a                   15.0993(2)
_cell_length_b                   17.6129(4)
_cell_length_c                   20.3424(5)
_cell_measurement_reflns_used    31096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0240
_cell_measurement_theta_min      2.4680
_cell_volume                     5187.41(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            99110
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.000
_diffrn_reflns_theta_max         23.000
_diffrn_reflns_theta_min         2.397
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)'
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2112
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol, Dichloromethane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1444
_refine_ls_number_reflns         14424
_refine_ls_number_restraints     455
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+3.8842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9446
_reflns_number_total             14424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04858b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7062305--7062306.cif.'
_cod_database_code               7062306
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              99128