Diagnosing the role of hydrogen bonding in the organization, aggregation, and optical properties of phthalhydrazide-functionalized molecules in solution and solid state
Pan, Cheng-Yen; Grinalds, Nathan J.; Ghiviriga, Ion; Abboud, Khalil A.; Xue, Jiangeng; Castellano, Ronald K.; New Journal of Chemistry 49 (2025) 5330–5345; doi:10.1039/D4NJ05529B

data_7063679
_publ_section_title
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 Diagnosing the role of hydrogen bonding in the organization, aggregation,
 and optical properties of phthalhydrazide-functionalized molecules in
 solution and solid state
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5330
_journal_page_last               5345
_journal_paper_doi               10.1039/D4NJ05529B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C33 H41 N5 O3 S2'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-10 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.711(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_measurement_temperature    100(2)
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_cell_volume                     6352(2)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2019)'
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_computing_publication_material  'SHELXL2015, Sheldrick, G. M. 2019'
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_computing_structure_solution    'SHELXL2015, Sheldrick G. M. 2019'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'D8 Venture with PHOTON III'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_number            93508
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_diffrn_reflns_theta_min         1.853
_diffrn_source                   'micro source 3.0'
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2015). Acta Cryst. C71, 3-8.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       needle
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.384
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_exptl_transmission_factor_min   0.0034
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0561
_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^)+(0.1041P)^2^+3.3137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6533
_reflns_number_total             7310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05529b2.cif
_cod_data_source_block           pan2
_cod_depositor_comments          'Adding full bibliography for 7063679.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7063679
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              10037
_shelx_hkl_checksum              29986
_publcif_funding_html
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