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_4515945
_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         'C31 H25 N O2'
_chemical_formula_sum            'C31 H25 N O2'
_chemical_formula_weight         443.52
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                86.059(18)
_cell_angle_beta                 79.080(18)
_cell_angle_gamma                63.59(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0332(19)
_cell_length_b                   8.569(2)
_cell_length_c                   18.521(3)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4040
_cell_measurement_theta_min      4.8390
_cell_volume                     1121.0(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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    -95.00  65.00   0.50   20.00    --   -7.60  19.00-150.00  320
  2  \w    -14.00  31.00   0.50   20.00    --   -7.60 -77.00 -90.00   90
  3  \w    -97.00 -69.00   0.50   20.00    --   -7.60 -77.00 -90.00   56
  4  \w    -84.00  49.00   0.50   20.00    --   -7.60 -37.00 -90.00  266
  5  \w    -91.00 -64.00   0.50   20.00    --   -7.60 -77.00 150.00   54
  6  \w      8.00  36.00   0.50   20.00    --   -7.60 -77.00 150.00   56
  7  \w    -33.00  97.00   0.50   20.00    --    7.60  57.00-120.00  260
;
_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      0.0938533000
_diffrn_orient_matrix_UB_12      -0.0664601000
_diffrn_orient_matrix_UB_13      -0.0085553000
_diffrn_orient_matrix_UB_21      0.0055239000
_diffrn_orient_matrix_UB_22      0.0278010000
_diffrn_orient_matrix_UB_23      -0.0369730000
_diffrn_orient_matrix_UB_31      0.0345920000
_diffrn_orient_matrix_UB_32      0.0579098000
_diffrn_orient_matrix_UB_33      0.0090296000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12182
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         4.960
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73815
_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            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0960
_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^)+(0.1206P)^2^+2.1298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.2802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2585
_reflns_number_total             3913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01258_si_002.cif
_cod_data_source_block           1b
_cod_original_cell_volume        1121.1(5)
_cod_database_code               4515945
_chemical_oxdiff_formula         CHN
_chemical_oxdiff_usercomment     OK
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_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 1.595
_oxdiff_exptl_absorpt_empirical_full_min '0.683 <<THE END>>'