Structures of 1-(Arylseleninyl)naphthalenes: O, G, and Y Dependences in 8-G-1-[p-YC~6~H~4~Se(O)]C~10~H~6~
Satoko Hayashi; Hideki Wada; Takashi Ueno; Waro Nakanishi; Journal of Organic Chemistry 71 (2006) 5574–5585; doi:10.1021/jo060527f

data_4021817
_publ_section_title
;
 Structures of 1-(Arylseleninyl)naphthalenes: O, G, and Y Dependences
 in 8-G-1-[p-YC~6~H~4~Se(O)]C~10~H~6~
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5574
_journal_page_last               5585
_journal_paper_doi               10.1021/jo060527f
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C16 H11 N O3 Se'
_chemical_formula_weight         344.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Dec  8 21:08:29 2005'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                102.74(2)
_cell_angle_beta                 98.73(2)
_cell_angle_gamma                71.54(2)
_cell_formula_units_Z            4
_cell_length_a                   13.592(3)
_cell_length_b                   14.685(3)
_cell_length_c                   7.444(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.3
_cell_volume                     1369.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      292.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06782
_diffrn_orient_matrix_UB_12      0.05272
_diffrn_orient_matrix_UB_13      0.01237
_diffrn_orient_matrix_UB_21      0.01906
_diffrn_orient_matrix_UB_22      0.03236
_diffrn_orient_matrix_UB_23      -0.08894
_diffrn_orient_matrix_UB_31      -0.03318
_diffrn_orient_matrix_UB_32      -0.03883
_diffrn_orient_matrix_UB_33      -0.10516
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.106
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6763
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        -0.51
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       prismatic
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_exptl_crystal_size_mid          0.400
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0307
_reflns_number_observed          3256
_reflns_number_total             6276
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            jo060527fsi20060310_031148.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo) +
0.00001|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C16 H11 N O3 Se '
_cod_database_code               4021817