#------------------------------------------------------------------------------ #$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002966.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2002966 loop_ _publ_author_name 'Perpetuo, Genivaldo' 'Buschmann, J\"urgen' 'Luger, Peter' 'Lentz, Dieter' 'Dreissig, D.' _publ_section_title ; LOW-TEMPERATURE CRYSTALLIZATION AND STRUCTURE DETERMINATION OF N-TRIFLUOROMETHYL FORMAMIDE, C~2~H~2~F~3~NO, N-2,2,2-TRIFLUOROETHYL FORMAMIDE, C~3~H~4~F~3~NO, AND 2,2,2-TRIFLUOROETHYL ISOCYANIDE, C~3~H~2~F~3~N ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 70 _journal_page_last 77 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C2 H2 F3 N O' _chemical_formula_sum 'C2 H2 F3 N O' _chemical_formula_weight 113.05 _chemical_name_systematic ; N-trifluoromethyl formamide ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P21 21 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 4.547(2) _cell_length_b 5.947(3) _cell_length_c 14.731(9) _cell_measurement_temperature 143.0(10) _cell_volume 398.3(4) _diffrn_ambient_temperature 143.0(10) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device ; Siemens four circle diffractometer, N2 gas stream cooled ; _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator none _diffrn_radiation_source 'fine-focus x-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71068 _diffrn_reflns_av_R_equivalents 0.0498 _diffrn_reflns_av_sigmaI/netI 0.0318 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 2446 _diffrn_reflns_theta_full 30.02 _diffrn_reflns_theta_max 30.02 _diffrn_reflns_theta_min 2.77 _diffrn_standards_decay_% 4 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 90 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 0.232 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 1.885 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method ? _exptl_crystal_description ; cylinder with diameter 0.5 mm ; _exptl_crystal_F_000 224 _refine_diff_density_max 0.403 _refine_diff_density_min -0.389 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -2.88(2.96) _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.105 _refine_ls_goodness_of_fit_obs 1.105 _refine_ls_hydrogen_treatment ? _refine_ls_matrix_type full _refine_ls_number_parameters 70 _refine_ls_number_reflns 1170 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.167 _refine_ls_restrained_S_obs 1.167 _refine_ls_R_factor_all 0.1230 _refine_ls_R_factor_obs 0.0696 _refine_ls_shift/esd_max 0.086 _refine_ls_shift/esd_mean 0.007 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ; calc w=1/[\s^2^(Fo^2^) + (0.0749P)^2^+0.5432P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_wR_factor_all 0.2259 _refine_ls_wR_factor_obs 0.1708 _reflns_number_gt 779 _reflns_number_total 1170 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' tag value 'no' was replaced with 'none' value. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2002966 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 1.0942(7) 0.5366(6) 0.4321(3) 0.0290(10) Uani d . 1 . . O C1 0.8260(9) 0.5368(8) 0.4309(3) 0.0250(10) Uani d . 1 . . C H1 0.70(2) 0.660(10) 0.460(10) 0.030 Uiso d . 1 . . H N2 0.6592(8) 0.3786(6) 0.3883(3) 0.0260(10) Uani d . 1 . . N H2 0.45(2) 0.380(10) 0.390(10) 0.031 Uiso d . 1 . . H C3 0.7820(9) 0.1974(7) 0.3408(3) 0.0260(10) Uani d . 1 . . C F1 0.9606(7) 0.0725(4) 0.3916(2) 0.0340(10) Uani d . 1 . . F F2 0.9435(9) 0.2611(5) 0.2699(2) 0.0400(10) Uani d . 1 . . F F3 0.5689(7) 0.0657(6) 0.3109(3) 0.0600(10) Uani d . 1 . . F 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 O1 0.0183(14) 0.0292(14) 0.0395(16) 0.0008(12) -0.0028(13) -0.0073(13) C1 0.0213(18) 0.0233(18) 0.0311(19) 0.0034(15) -0.0004(18) -0.0024(16) N2 0.0141(13) 0.0290(16) 0.0350(19) 0.0019(13) -0.0002(15) -0.0073(15) C3 0.0179(18) 0.0278(19) 0.033(2) 0.0026(15) 0.0001(16) -0.0059(16) F1 0.0400(15) 0.0279(12) 0.0351(13) 0.0117(12) -0.0002(13) 0.0033(10) F2 0.055(2) 0.0333(13) 0.0308(13) 0.0089(14) 0.0168(14) 0.0006(11) F3 0.0249(14) 0.054(2) 0.099(3) -0.0030(15) -0.0078(19) -0.047(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'