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_2003772
_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            'C12 H5 Cl4 N S'
_chemical_formula_weight         337.03
_chemical_name_common            tetrachlorophenyl
_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                90.00
_cell_angle_beta                 100.91(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.288(2)
_cell_length_b                   10.809(2)
_cell_length_c                   13.379(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1318.9(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      293(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  0.013
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2794
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       plates
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_obs          0.043
_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^(F~o~^2^) + (0.0673P)^2^ + 0.9350P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.131
_refine_ls_wR_factor_obs         0.114
_reflns_number_observed          2062
_reflns_number_total             2619
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr1176.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003772