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_7220417
_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         'C24 H14 O4'
_chemical_formula_sum            'C24 H14 O4'
_chemical_formula_weight         366.35
_chemical_name_systematic
;
octa-1,3,5,7-tetrayne-1,8-diylbis(4,1-phenylene) diacetate   
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 94.87(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.449(19)
_cell_length_b                   3.8627(10)
_cell_length_c                   11.605(3)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     1806.6(11)
_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
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'Xcalibur, Ruby'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.649
_diffrn_reflns_theta_min         3.033
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0347P)^2^+1.1616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1542
_reflns_number_total             2026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cp01661d2.cif
_cod_data_source_block           aa250a
_cod_depositor_comments
'Adding full bibliography for 7220416--7220417.cif.'
_cod_database_code               7220417
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              18035