α-(2,3,5,6-Tetrachlorophenyl)-α-(3-thienyl)acetonitrile and α-(3-Methoxyphenyl)-α-(2,3,4,5,6-pentachlorophenyl)acetonitrile
Zhang, H.; Refat, H. M.; Biehl, E.; Acta Crystallographica Section C 51 (1995) 1667–1670; doi:10.1107/S0108270195004288

data_2003773
_publ_section_title
;
 \a-(2,3,5,6-Tetrachlorophenyl)-\a-(3-thienyl)acetonitrile and
 \a-(3-Methoxyphenyl)-\a-(2,3,4,5,6-pentachlorophenyl)acetonitrile
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1667
_journal_page_last               1670
_journal_paper_doi               10.1107/S0108270195004288
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H8 Cl5 N O'
_chemical_formula_weight         395.47
_chemical_name_common            pentachlorophenyl
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                100.24(2)
_cell_angle_beta                 99.65(2)
_cell_angle_gamma                108.39(2)
_cell_formula_units_Z            2
_cell_length_a                   7.681(2)
_cell_length_b                   8.780(2)
_cell_length_c                   12.761(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     780.2(4)
_computing_cell_refinement       'R3m/V diffractometer control program'
_computing_data_collection       'R3m/V diffractometer control program'
_computing_data_reduction        'R3m/V diffractometer control program'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      230(2)
_diffrn_measurement_device       R3m/V
_diffrn_measurement_method       \w/2\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  0.042
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1841
_diffrn_reflns_theta_max         21
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       needles
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.161
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.161
_refine_ls_R_factor_all          0.144
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.0156P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.105
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          882
_reflns_number_total             1679
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr1176.cif
_cod_data_source_block           2
_cod_original_cell_volume        780.2(3)
_cod_database_code               2003773