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_7058771
_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_sum            'C22 H16 O Te'
_chemical_formula_weight         423.95
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_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
;
2019-07-25 deposited with the CCDC.    2019-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                91.7130(10)
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_cell_angle_gamma                117.707(5)
_cell_formula_units_Z            2
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_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.52
_cell_volume                     853.3(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
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_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
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_diffrn_ambient_temperature      93(2)
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_diffrn_measured_fraction_theta_full 0.831
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         3.596
_diffrn_source                   'Mo K\a'
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_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
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_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0287
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_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^)+(0.0601P)^2^+1.0124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3224
_reflns_number_total             3279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02198a2.cif
_cod_data_source_block           3c_PhO-PhTe-Nap
_cod_depositor_comments
'Adding full bibliography for 7058768--7058773.cif.'
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_shelx_res_checksum              8095