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_4021823
_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         'C20 H19 Cl O Se '
_chemical_formula_sum            'C20 H19 Cl O Se'
_chemical_formula_weight         389.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Sat Apr 22 18:32:09 2006'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.985(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.955(2)
_cell_length_b                   7.278(2)
_cell_length_c                   19.129(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    292.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1776.4(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      -0.07738
_diffrn_orient_matrix_UB_12      0.01494
_diffrn_orient_matrix_UB_13      -0.01512
_diffrn_orient_matrix_UB_21      -0.00847
_diffrn_orient_matrix_UB_22      0.00990
_diffrn_orient_matrix_UB_23      0.05084
_diffrn_orient_matrix_UB_31      0.00910
_diffrn_orient_matrix_UB_32      0.13622
_diffrn_orient_matrix_UB_33      -0.00203
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.077
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4594
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        -0.21
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             792.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.857
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.0126
_refine_ls_shift/esd_mean        0.0023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0346
_reflns_number_observed          2575
_reflns_number_total             4406
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            jo060527fsi20060506_042812.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\/Ys^2^(Fo) +
0.00002(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) + 0.00002(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/c       '
_cod_original_formula_sum        'C20 H19 Cl O Se '
_cod_database_code               4021823