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_7249540
_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'
_chemical_formula_weight         193.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_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
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   20.450(4)
_cell_length_c                   6.036(1)
_cell_measurement_reflns_used    5012
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.958
_cell_measurement_theta_min      1.962
_cell_volume                     1017.0(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'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14813
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.835
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_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
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_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.201(19)
_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'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         1686
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0832P)^2^+0.0807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1497
_reflns_number_total             1686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00605d2.cif
_cod_data_source_block           ISB298K
_cod_depositor_comments
'Adding full bibliography for 7249540--7249545.cif.'
_cod_original_cell_volume        1017.0(3)
_cod_database_code               7249540
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              9081
_shelx_hkl_checksum              36330