Fluorescent solvatochromism and nonfluorescence processes of charge-transfer-type molecules with a 4-nitrophenyl moiety
Miwa, Marino; Ito, Akitaka; RSC Advances 15 (2025) 46297–46307; doi:10.1039/D5RA07359F

data_7251314
_publ_section_title
;
 Fluorescent solvatochromism and nonfluorescence processes of
 charge-transfer-type molecules with a 4-nitrophenyl moiety
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              46297
_journal_page_last               46307
_journal_paper_doi               10.1039/D5RA07359F
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C17 H14 O'
_chemical_formula_sum            'C17 H14 O'
_chemical_formula_weight         234.28
_chemical_name_systematic        1-methoxy-4-phenylnaphthalene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-21
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2025-09-25 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.087(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5001(5)
_cell_length_b                   17.6022(8)
_cell_length_c                   5.9565(3)
_cell_measurement_reflns_used    3960
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      29.8320
_cell_measurement_theta_min      2.1230
_cell_volume                     1202.69(10)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      103.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -6.00  52.00   0.50   36.61    --   12.72  30.00  18.00  116
  2  \w     70.00  95.00   0.50   36.61    --   12.72  30.00  18.00   50
  3  \w     36.00  87.00   0.50   36.61    --   12.72  57.00  60.00  102
  4  \w    -13.00  31.00   0.50   36.61    --   12.72  57.00  60.00   88
  5  \w    -68.00  14.00   0.50   36.61    --   12.72 -30.00-141.00  164
  6  \w    -21.00  31.00   0.50   36.61    --  -13.34 -99.00 120.00  104
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0603839000
_diffrn_orient_matrix_UB_12      -0.0074544000
_diffrn_orient_matrix_UB_13      0.0052987000
_diffrn_orient_matrix_UB_21      0.0026913000
_diffrn_orient_matrix_UB_22      0.0139515000
_diffrn_orient_matrix_UB_23      0.1119084000
_diffrn_orient_matrix_UB_31      -0.0131745000
_diffrn_orient_matrix_UB_32      0.0370649000
_diffrn_orient_matrix_UB_33      -0.0410408000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8417
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.119
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane'
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0607P)^2^+1.4642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1940
_reflns_number_total             2463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra07359f2.cif
_cod_data_source_block           mm4-084_1
_cod_database_code               7251314
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C17 H14 O1'
_diffrn_oxdiff_digest_frames
;
0190ffffa30f8b0d1cc4f2f90b91c799c6006248e8b
;
_diffrn_oxdiff_digest_hkl
;
01dd7a33daaf0df94b754e0166e13a1c1af597
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C),
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H)
2.b Idealised Me refined as rotating group:
 C00I(H00I,H00J,H00K)
;
_olex2_date_sample_data_collection 2022-07-20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.330
_oxdiff_exptl_absorpt_empirical_full_min 0.771