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_4515948
_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 H26'
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_space_group_crystal_system      triclinic
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;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                114.199(5)
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_cell_length_a                   8.9806(4)
_cell_length_b                   11.4991(5)
_cell_length_c                   11.9980(6)
_cell_measurement_reflns_used    7976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7930
_cell_measurement_theta_min      5.1330
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_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_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15368
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.000
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_diffrn_reflns_theta_min         4.922
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90445
_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
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.25
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_refine_diff_density_min         -0.232
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_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0472
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.3087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
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_reflns_number_gt                4139
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2018/1
_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:
 C13(H13), C19(H19), C25(H25), C12(H12), C20(H20), C18(H18), C11(H11),
 C21(H21), C14(H14), C8(H8), C27(H27), C1(H1), C4(H4), C5(H5), C7(H7), C3(H3),
 C2(H2)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              27238
_shelx_hkl_checksum              40749
_olex2_submission_special_instructions
'No special instructions were received <<THE END>>'