Combined experimental and theoretical studies of conformationally diverse (thio)semicarbazone-based semiconducting materials
Panja, Anangamohan; Das, Mainak; Jana, Narayan Ch.; Brandão, Paula; Gomila, Rosa M.; Ortega-Castro, Joaquín; Frontera, Antonio; Ray, Partha Pratim; CrystEngComm 25 (2023) 2133–2143; doi:10.1039/D3CE00137G

data_7246411
_publ_section_title
;
 Combined experimental and theoretical studies of conformationally diverse
 (thio)semicarbazone-based semiconducting materials
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2133
_journal_page_last               2143
_journal_paper_doi               10.1039/D3CE00137G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C10 H13 N3 O3'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-05 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
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_cell_measurement_reflns_used    498
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.90
_cell_volume                     1041.24(14)
_computing_cell_refinement       'Bruker Smart'
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_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_reflns_av_unetI/netI     0.0159
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.107
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            light-yellow
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.2925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2678
_reflns_number_total             3167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00137g2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 7246411--7246412.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246411
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              24291