#------------------------------------------------------------------------------ #$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200234.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200234 loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' 'Griffiths, Joanne' 'Rawson, Jeremy M.' _publ_section_title ; Pentafluorobenzonitrile ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o231 _journal_page_last o233 _journal_paper_doi 10.1107/S1600536801002641 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C7 F5 N' _chemical_formula_moiety 'C7 F5 N' _chemical_formula_sum 'C7 F5 N' _chemical_formula_weight 193.08 _chemical_melting_point 268 _chemical_name_common Pentafluorobenzonitrile _chemical_name_systematic Pentafluorobenzonitrile _space_group_IT_number 64 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2ac 2' _symmetry_space_group_name_H-M 'C m c a' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 7.6864(5) _cell_length_b 9.5175(3) _cell_length_c 18.3480(12) _cell_measurement_reflns_used 2861 _cell_measurement_temperature 180(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 1.0 _cell_volume 1342.25(13) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius BV, 1998)' _computing_data_reduction ; HKL DENZO and SCALEPACK ; _computing_molecular_graphics 'XP (Sheldrick, 1993)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 180(2) _diffrn_detector_area_resol_mean 9 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method CCD _diffrn_radiation_monochromator 'horizonally-mounted graphite crystal' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0521 _diffrn_reflns_av_sigmaI/netI .0308 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 4072 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_min 2.22 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .213 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.911 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 752 _exptl_crystal_size_rad .35 _refine_diff_density_max .251 _refine_diff_density_min -.242 _refine_ls_extinction_coef .016(4) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_all 1.118 _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 819 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.410 _refine_ls_R_factor_all .0440 _refine_ls_R_factor_gt .0365 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w = 1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.5299P] where P = (Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .1357 _refine_ls_wR_factor_ref .1076 _reflns_number_gt 732 _reflns_number_total 820 _reflns_threshold_expression I>2sigma(I) _cod_data_source_file wn6003.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2200234 _cod_database_fobs_code 2200234 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z+1/2' '-x+1/2, y+1, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y, -z-1/2' 'x+1/2, -y, z-1/2' '-x+1/2, y+1/2, z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 F3 .0277(5) .0426(5) .0531(6) .0058(3) .0084(4) .0006(4) F4 .0378(5) .0462(6) .0510(6) -.0153(4) -.0104(4) -.0009(4) F5 .0697(9) .0305(7) .0374(7) .000 .000 -.0114(5) N1 .0715(13) .0343(9) .0380(10) .000 .000 -.0081(7) C1 .0419(10) .0266(8) .0290(9) .000 .000 .0011(7) C2 .0313(9) .0223(8) .0235(8) .000 .000 .0020(6) C3 .0263(7) .0268(6) .0288(6) .0023(4) .0023(5) .0048(5) C4 .0302(7) .0297(7) .0287(7) -.0072(5) -.0045(5) .0035(5) C5 .0434(11) .0233(8) .0229(9) .000 .000 -.0022(6) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol F3 .19431(11) .13388(9) .65670(5) .0411(3) Uani d . 1 . F F4 .19455(12) -.09958(10) .57154(5) .0450(3) Uani d . 1 . F F5 .5000 -.21505(12) .53032(7) .0459(4) Uani d S 1 . F N1 .5000 .3606(2) .73871(10) .0479(5) Uani d S 1 . N C1 .5000 .2619(2) .70317(10) .0325(4) Uani d S 1 . C C2 .5000 .1383(2) .65861(9) .0257(4) Uani d S 1 . C C3 .3447(2) .07690(13) .63639(7) .0273(3) Uani d . 1 . C C4 .3441(2) -.04187(13) .59347(7) .0295(4) Uani d . 1 . C C5 .5000 -.1014(2) .57246(9) .0298(4) Uani d S 1 . C loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle N1 C1 C2 . . 180.0(2) C3 C2 C3 . 12_655 118.3(2) C3 C2 C1 . . 120.83(8) C3 C2 C1 12_655 . 120.83(8) F3 C3 C4 . . 119.46(11) F3 C3 C2 . . 119.51(12) C4 C3 C2 . . 121.02(11) F4 C4 C3 . . 120.82(11) F4 C4 C5 . . 119.60(12) C3 C4 C5 . . 119.57(12) F5 C5 C4 . 12_655 119.75(8) F5 C5 C4 . . 119.75(8) C4 C5 C4 12_655 . 120.5(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F3 C3 . 1.3299(15) ? F4 C4 . 1.3360(14) ? F5 C5 . 1.330(2) ? N1 C1 . 1.144(3) ? C1 C2 . 1.432(2) ? C2 C3 . 1.390(2) ? C2 C3 12_655 1.3905(15) ? C3 C4 . 1.378(2) ? C4 C5 . 1.381(2) ? C5 C4 12_655 1.381(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion N1 C1 C2 C3 . . -9E1(10) N1 C1 C2 C3 . 12_655 9E1(10) C3 C2 C3 F3 12_655 . -179.78(9) C1 C2 C3 F3 . . .1(2) C3 C2 C3 C4 12_655 . .0(2) C1 C2 C3 C4 . . 179.94(14) F3 C3 C4 F4 . . .6(2) C2 C3 C4 F4 . . -179.20(12) F3 C3 C4 C5 . . -179.85(13) C2 C3 C4 C5 . . .3(2) F4 C4 C5 F5 . . .4(2) C3 C4 C5 F5 . . -179.19(13) F4 C4 C5 C4 . 12_655 178.82(9) C3 C4 C5 C4 . 12_655 -.7(3)