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_4515944
_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         'C29 H21 N O2'
_chemical_formula_sum            'C29 H21 N O2'
_chemical_formula_weight         415.47
_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             2018-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                96.208(2)
_cell_angle_beta                 97.1322(19)
_cell_angle_gamma                108.099(2)
_cell_formula_units_Z            2
_cell_length_a                   8.25787(17)
_cell_length_b                   8.7682(3)
_cell_length_c                   15.6385(4)
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.6890
_cell_measurement_theta_min      5.3480
_cell_volume                     1054.98(5)
_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
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9855
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.318
_diffrn_reflns_theta_min         5.373
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13830
_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            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0595
_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^)+(0.1116P)^2^+0.1028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3187
_reflns_number_total             4053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01258_si_002.cif
_cod_data_source_block           1a
_cod_database_code               4515944
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.830
_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. Restrained distances
 C5A-C4A \\sim C4A-C3A \\sim C3A-C2A \\sim C2A-C1 \\sim C6A-C1 \\sim C6A-C5A
 with sigma of 0.02
 C4B-C3B \\sim C3B-C2B \\sim C2B-C1 \\sim C6B-C1 \\sim C6B-C5B \\sim C5B-C4B
 with sigma of 0.02
3. Others
 Sof(C8B)=Sof(H8B)=Sof(C7B)=Sof(H7B)=Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(C3B)=
 Sof(H3B)=Sof(C2B)=Sof(H2B)=Sof(C6B)=Sof(H6B)=1-FVAR(1)
 Sof(C2A)=Sof(H2A)=Sof(C6A)=Sof(H6A)=Sof(C8A)=Sof(H8A)=Sof(C4A)=Sof(C3A)=
 Sof(H3A)=Sof(C7A)=Sof(H7A)=Sof(C5A)=Sof(H5A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C14(H14), C13(H13), C19(H19), C11(H11), C27(H27),
 C21(H21), C2A(H2A), C28(H28), C24(H24), C6A(H6A), C12(H12), C25(H25), C8A(H8A),
  C3A(H3A), C7A(H7A), C5A(H5A), C8B(H8B), C7B(H7B), C5B(H5B), C3B(H3B),
 C2B(H2B), C6B(H6B)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_shelx_res_checksum              20579
_shelx_hkl_checksum              41678
_olex2_submission_special_instructions
'No special instructions were received <<THE END>>'