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_4021821
_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_moiety         'C17 H14 O Se '
_chemical_formula_sum            'C17 H14 O Se'
_chemical_formula_weight         313.26
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Sat Apr 22 19:12:56 2006'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.401(2)
_cell_length_b                   29.632(4)
_cell_length_c                   5.448(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1356.2(9)
_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
_diffrn_orient_matrix_UB_11      0.00197
_diffrn_orient_matrix_UB_12      -0.03347
_diffrn_orient_matrix_UB_13      0.02340
_diffrn_orient_matrix_UB_21      -0.01981
_diffrn_orient_matrix_UB_22      -0.00433
_diffrn_orient_matrix_UB_23      -0.17946
_diffrn_orient_matrix_UB_31      0.11735
_diffrn_orient_matrix_UB_32      -0.00017
_diffrn_orient_matrix_UB_33      -0.03069
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2339
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        -3.22
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.757
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             632.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_method
;
'Zachariasen(1967) type 2 Gaussian isotropic'
;
_refine_ls_goodness_of_fit_obs   1.796
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1655
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0408
_refine_ls_shift/esd_max         0.0237
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0411
_reflns_number_observed          1655
_reflns_number_total             2339
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            jo060527fsi20060506_042604.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\/Ys^2^(Fo) +
0.00010(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/[\/Ys^2^(Fo) + 0.00010(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C17 H14 O Se '
_cod_database_code               4021821