data_1100651 _journal_name_full ' Analytical Sciences' _journal_year '2003' _journal_volume '19' _journal_page_first 'x5' _journal_page_last 'x6' _publ_section_title ; Crystal Structure of 4-N,N-Dimethylamino-2,3,5,6-tetrafluorobenzonitrile ; loop_ _publ_author_name 'Ryoichi, Nakagaki' 'Shigeru, Kohtani' 'Yuko, Nakamura' 'Michiyo, Okamura' 'Soh-ichi, Kitoh' 'Ko-Ki, Kunimoto' _chemical_formula_sum 'C9 H6 F4 N2 ' _chemical_formula_moiety 'C9 H6 F4 N2 ' _chemical_formula_weight 218.15 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 4.373(2) _cell_length_b 10.654(6) _cell_length_c 20.05(1) _cell_angle_alpha 90 _cell_angle_beta 92.92(2) _cell_angle_gamma 90 _cell_volume 933.2(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3349 _cell_measurement_theta_min 6.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 116.0 _exptl_crystal_description 'Plates' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.553 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 440.00 _exptl_absorpt_coefficient_mu 0.151 _exptl_absorpt_correction_type none _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 3349 _diffrn_reflns_av_R_equivalents 0.077 _diffrn_reflns_theta_max 27.43 _diffrn_reflns_theta_full 27.43 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 25 _reflns_number_total 1990 _reflns_number_gt 990 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.0890 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1129 _refine_ls_number_parameters 136 _refine_ls_goodness_of_fit_ref 1.631 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_shift/su_max 0.0001 _refine_diff_density_max 0.31 _refine_diff_density_min -0.29 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F(1) F 1.6646(3) 0.4427(1) 0.27086(7) 0.0337(4) Uani 1.00 d . . . F(2) F 1.5085(3) 0.4265(1) 0.14148(7) 0.0347(4) Uani 1.00 d . . . F(3) F 0.8015(3) 0.1003(1) 0.18985(7) 0.0324(4) Uani 1.00 d . . . F(4) F 0.9724(3) 0.1176(1) 0.31805(7) 0.0332(4) Uani 1.00 d . . . N(1) N 1.4913(6) 0.3017(3) 0.4234(1) 0.0539(7) Uani 1.00 d . . . N(2) N 1.0683(5) 0.2490(2) 0.09234(9) 0.0341(5) Uani 1.00 d . . . C(1) C 1.4169(6) 0.2936(2) 0.3676(1) 0.0376(6) Uani 1.00 d . . . C(2) C 1.3242(5) 0.2809(2) 0.2986(1) 0.0288(5) Uani 1.00 d . . . C(3) C 1.4437(5) 0.3606(2) 0.2504(1) 0.0261(5) Uani 1.00 d . . . C(4) C 1.3627(5) 0.3516(2) 0.1834(1) 0.0273(5) Uani 1.00 d . . . C(5) C 1.1441(5) 0.2622(2) 0.1582(1) 0.0268(5) Uani 1.00 d . . . C(6) C 1.0214(5) 0.1842(2) 0.2082(1) 0.0266(4) Uani 1.00 d . . . C(7) C 1.1099(5) 0.1935(2) 0.2741(1) 0.0267(5) Uani 1.00 d . . . C(8) C 1.0566(7) 0.3559(2) 0.0461(1) 0.0390(6) Uani 1.00 d . . . C(9) C 0.9904(7) 0.1278(2) 0.0624(1) 0.0408(6) Uani 1.00 d . . . H(1) H 1.2540 0.3928 0.0449 0.0468 Uiso 1.00 calc . . . H(2) H 0.9928 0.3277 0.0026 0.0468 Uiso 1.00 calc . . . H(3) H 0.9153 0.4165 0.0607 0.0468 Uiso 1.00 calc . . . H(4) H 0.8185 0.0936 0.0832 0.0490 Uiso 1.00 calc . . . H(5) H 0.9423 0.1384 0.0160 0.0490 Uiso 1.00 calc . . . H(6) H 1.1596 0.0723 0.0686 0.0490 Uiso 1.00 calc . . .