Structural properties and lattice phonons evolution in phenothiazine/iminostilbene solid solutions
Giunchi, Andrea; Pandolfi, Lorenzo; Della Valle, Raffaele G.; Salzillo, Tommaso; Venuti, Elisabetta; Demitri, Nicola; Riegler, Hans; Petschacher, Christina; Liu, Jie; Werzer, Oliver; CrystEngComm 26 (2024) 6573–6584; doi:10.1039/D4CE00605D

data_7249545
_publ_section_title
;
 Structural properties and lattice phonons evolution in
 phenothiazine/iminostilbene solid solutions
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6573
_journal_page_last               6584
_journal_paper_doi               10.1039/D4CE00605D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C14 H11 N'
_chemical_formula_sum            'C14 H11 N'
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_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-07-18 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
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_cell_length_c                   6.033(1)
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_cell_measurement_theta_min      1.992
_cell_volume                     981.7(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
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_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0554
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_exptl_crystal_description       'Thin plate'
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_exptl_crystal_size_mid          0.050
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.4087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1243
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_reflns_number_gt                1262
_reflns_number_total             1492
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ISB100K
_cod_depositor_comments
'Adding full bibliography for 7249540--7249545.cif.'
_cod_original_cell_volume        981.7(3)
_cod_database_code               7249545
_shelx_shelxl_version_number     2017/1
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_shelx_res_checksum              46312
_shelx_hkl_checksum              42071