Nature of the E⋯E′ interactions (E, E′ = O, S, Se, and Te) at naphthalene 1,8-positions with fine details of the structures: experimental and theoretical investigations
Hayashi, Satoko; Uegaito, Manabu; Nishide, Taro; Tanaka, Eiichiro; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro; Minoura, Mao; New Journal of Chemistry 43 (2019) 14224–; doi:10.1039/C9NJ02198A

data_7058768
_publ_section_title
;
 Nature of the E&#x22EF;E&#x2032; interactions (E, E&#x2032; = O, S, Se,
 and Te) at naphthalene 1,8-positions with fine details of the structures:
 experimental and theoretical investigations
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14224
_journal_paper_doi               10.1039/C9NJ02198A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C22 H16 O S'
_chemical_formula_sum            'C22 H16 O S'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-25 deposited with the CCDC.    2019-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_min      2.82
_cell_volume                     1634.18(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
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_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
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_diffrn_ambient_temperature      103(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.821
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_exptl_absorpt_correction_T_max  0.980
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.8980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2668
_reflns_number_total             3020
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3a_PhO-PhS-Nap
_cod_depositor_comments
'Adding full bibliography for 7058768--7058773.cif.'
_cod_database_code               7058768
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              59252