Methyl {4-[8-(4-Trifluoromethylphenyl)naphthalen-1-yl]phenyl} Selenide
Bahl, A.; Grahn, W.; Jones, P. G.; Acta Crystallographica Section C 52 (1996) 2017–2020; doi:10.1107/S0108270196007846

data_2005249
_publ_section_title
;
 Methyl {4-[8-(4-Trifluoromethylphenyl)naphthalen-1-yl]phenyl} Selenide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2017
_journal_page_last               2020
_journal_paper_doi               10.1107/S0108270196007846
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C24 H17 F3 Se'
_chemical_formula_weight         441.34
_chemical_name_systematic
;
 Methyl-{4-[8-(4-trifluoromethyl-phenyl)-naphthalen-1-yl]-phenyl}-selane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 94.62(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.376(1)
_cell_length_b                   9.187(2)
_cell_length_c                   22.287(5)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     1913.5(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4663
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   '\y-scans (XEMP; Nicolet, 1987)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.803
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_hydrogen_treatment    'H atoms: rigid methyl, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         0.926
_refine_ls_shift/esd_mean        0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0502P)^2^+4.0665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1327
_refine_ls_wR_factor_obs         0.1132
_reflns_number_observed          3582
_reflns_number_total             4402
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1208.cif
_cod_data_source_block           bahlse
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0502P)^2^+4.0665P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0502P)^2^+4.0665P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1913.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005249