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_7249542
_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         'C12 H9 N S'
_chemical_formula_sum            'C12 H9 N S'
_chemical_formula_weight         199.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 95.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.825(1)
_cell_length_b                   7.790(2)
_cell_length_c                   20.775(4)
_cell_measurement_reflns_used    471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.990
_cell_measurement_theta_min      2.752
_cell_volume                     939.1(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_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  0.0640
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11774
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.990
_diffrn_reflns_theta_min         2.752
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1175P)^2^+0.5183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2584
_reflns_number_total             2793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00605d2.cif
_cod_data_source_block           PTZ100K
_cod_depositor_comments
'Adding full bibliography for 7249540--7249545.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249542
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              28864
_shelx_hkl_checksum              20359