Weak Donor-/Strong Acceptor-Linked Anthracenyl π-Conjugates as Solvato(fluoro)chromophore and AEEgens: Contrast between Nitro and Cyano Functionality.
Baig, Moghal Zubair Khalid; Prusti, Banchhanidhi; Roy, Durba; Sahu, Prabhat Kumar; Sarkar, Moloy; Sharma, Aayushi; Chakravarty, Manab; ACS omega 3 (2018) 9114–9125; doi:10.1021/acsomega.8b01258

data_4515946
_publ_section_title
;
 Weak Donor-/Strong Acceptor-Linked Anthracenyl \p-Conjugates as
 Solvato(fluoro)chromophore and AEEgens: Contrast between Nitro and Cyano
 Functionality.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              9114
_journal_page_last               9125
_journal_paper_doi               10.1021/acsomega.8b01258
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C32 H25 N'
_chemical_formula_sum            'C32 H25 N'
_chemical_formula_weight         423.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                110.5810(10)
_cell_angle_beta                 95.0480(10)
_cell_angle_gamma                95.7430(10)
_cell_formula_units_Z            2
_cell_length_a                   8.59610(10)
_cell_length_b                   11.2877(2)
_cell_length_c                   12.6840(2)
_cell_measurement_reflns_used    8962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6260
_cell_measurement_theta_min      4.2000
_cell_volume                     1136.33(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_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    -36.00  88.00   0.50    5.00    --   45.50 -57.00  60.00  248
  2  \w     48.00  76.00   0.50    5.00    --   45.50 -77.00   0.00   56
  3  \w     51.00  91.00   0.50    5.00    --   45.50 -82.00 -90.00   80
  4  \w    100.00 126.00   0.50   10.00    --  101.40 -45.00-150.00   52
  5  \w     84.00 110.00   0.50   10.00    --  101.40 -61.00 -60.00   52
  6  \w     83.00 120.00   0.50   10.00    --  101.40 -82.00   0.00   74
  7  \w     94.00 127.00   0.50   10.00    --  101.40 -82.00  90.00   66
  8  \w     76.00 128.00   0.50   10.00    --  101.40 -82.00 150.00  104
  9  \w    132.00 191.00   0.50   10.00    --  101.40  15.00 -90.00  118
 10  \w    143.00 191.00   0.50   10.00    --  101.40  61.00 120.00   96
 11  \w    156.00 183.00   0.50   10.00    --  101.40  45.00 150.00   54
 12  \w    106.00 139.00   0.50   10.00    --  101.40  61.00 120.00   66
 13  \w     85.00 111.00   0.50   10.00    --  101.40  45.00 150.00   52
 14  \w     45.00 114.00   0.50   10.00    --  101.40  15.00 -90.00  138
 15  \w     52.00 143.00   0.50   10.00    --  101.40 -61.00  60.00  182
 16  \w     36.00  72.00   0.50   10.00    --  101.40 -45.00-150.00   72
 17  \w     26.00 134.00   0.50    5.00    --   45.50   0.00-180.00  216
 18  \w     21.00  82.00   0.50    5.00    --   45.50 -77.00-180.00  122
 19  \w     14.00 115.00   0.50   10.00    --  101.40 -82.00-120.00  202
 20  \w     13.00  80.00   0.50   10.00    --  101.40 -61.00 -60.00  134
 21  \w     16.00  41.00   0.50   10.00    --  101.40  15.00 -90.00   50
 22  \w     14.00 191.00   0.50   10.00    --  101.40  15.00-180.00  354
 23  \w      8.00  35.00   0.50    5.00    --   45.50 -82.00 -90.00   54
 24  \w     19.00 132.00   0.50   10.00    --  101.40 -82.00 -60.00  226
 25  \w     12.00  41.00   0.50   10.00    --  101.40 -61.00  60.00   58
 26  \w     20.00 140.00   0.50   10.00    --  101.40 -82.00  60.00  240
 27  \w    -38.00  26.00   0.50    5.00    --   45.50 -77.00   0.00  128
 28  \w    -43.00  12.00   0.50    5.00    --   45.50   0.00-180.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0473043000
_diffrn_orient_matrix_UB_12      -0.0949890000
_diffrn_orient_matrix_UB_13      0.0579035000
_diffrn_orient_matrix_UB_21      0.0289035000
_diffrn_orient_matrix_UB_22      -0.1115854000
_diffrn_orient_matrix_UB_23      -0.1054272000
_diffrn_orient_matrix_UB_31      0.1730549000
_diffrn_orient_matrix_UB_32      0.0143926000
_diffrn_orient_matrix_UB_33      0.0516099000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11653
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.106
_diffrn_reflns_theta_min         3.755
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+0.2905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4084
_reflns_number_total             4398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01258_si_002.cif
_cod_data_source_block           2
_cod_database_code               4515946
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     'YELLOW BLOCK'
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C(H), C7AA(H7AA), C8AA(H8AA), C9AA(H9AA), C0BA(H0BA), C1BA(H1BA), C3BA(H3BA),
 C5BA(H5BA), C6BA(H6BA), C8BA(H8BA), C1CA(H1CA), C2CA(H2CA), C3CA(H3CA),
 C5CA(H5CA), C6CA(H6CA), C9CA(H9CA)
2.b Idealised Me refined as rotating group:
 C4CA(H4CA,H4CB,H4CC), C0DA(H0DA,H0DB,H0DC), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              70316
_shelx_hkl_checksum              47052
_shelx_shelxl_version_number     2016/4
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.495
_oxdiff_exptl_absorpt_empirical_full_min '0.627 <<THE END>>'