Spectral dependence of nonlinear optical properties of symmetrical octatetraynes with p-substituted phenyl end-groups.
Arendt, Agata; Kołkowski, Radosław; Samoc, Marek; Szafert, Sławomir; Physical chemistry chemical physics : PCCP 17 (2015) 13680–13688; doi:10.1039/c5cp01661d

data_7220416
_publ_section_title
;
 Spectral dependence of nonlinear optical properties of symmetrical
 octatetraynes with p-substituted phenyl end-groups.
;
_journal_issue                   20
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              13680
_journal_page_last               13688
_journal_paper_doi               10.1039/c5cp01661d
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C26 H18 O4'
_chemical_formula_sum            'C26 H18 O4'
_chemical_formula_weight         394.40
_chemical_name_systematic
; 
 diethyl 4,4'-(octa-1,3,5,7-tetrayne-1,8-diyl)dibenzoate  
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-09 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.18(5)
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_cell_angle_gamma                100.60(5)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3
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_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction,2010).'
_computing_data_collection       'CrysAlis RED, (Oxford Diffraction,2010).'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3456
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_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0291
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
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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^)+(0.0494P)^2^+0.0756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7220416--7220417.cif.'
_cod_original_cell_volume        493.0(2)
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_shelx_res_checksum              19534