#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003327.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_2003327 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 775 _journal_page_last 777 _publ_section_title ; Dimeric Hydrogen-Bonded Structure of Bis(3-fluorophenylmethine)carbonohydrazide ; _chemical_formula_moiety 'C15 H12 F2 N4 O' _chemical_formula_sum 'C15 H12 F2 N4 O' _chemical_formula_weight 302.28 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.805(1) _cell_length_b 15.157(2) _cell_length_c 6.094(1) _cell_angle_alpha 100.90(1) _cell_angle_beta 92.99(1) _cell_angle_gamma 86.71(1) _cell_volume 706.1(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8.7 _cell_measurement_theta_max 12.4 _exptl_absorpt_coefficient_mu 0.105 _cell_measurement_temperature 296 _exptl_crystal_description fragment _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.22 _exptl_crystal_size_rad ? _exptl_crystal_colour colorless _chemical_compound_source ? _diffrn_measurement_device 'Rigaku AFC5S diffractometer' _diffrn_measurement_method '\w (rate 3\% min^-1^ in \w)' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2684 _reflns_number_total 2483 _reflns_number_observed 1814 _reflns_observed_criterion '[I > 1.5\s(I)]' _diffrn_reflns_av_R_equivalents 0.014 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.044 _refine_ls_wR_factor_obs 0.051 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 1.92 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 1814 _refine_ls_number_parameters 212 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_shift/esd_max 0.0003 _refine_diff_density_max 0.25 _refine_diff_density_min -0.26 _refine_ls_extinction_method ; Zachariasen (1967), Type II, Gaussian isotropic ; _refine_ls_extinction_coef 0.42E-5(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C ? International_Tables_Vol_IV_Table_2.3.1 .002 .002 H ? International_Tables_Vol_IV_Table_2.3.1 0 0 O ? International_Tables_Vol_IV_Table_2.3.1 .008 .006 N ? International_Tables_Vol_IV_Table_2.3.1 .004 .003 F ? International_Tables_Vol_IV_Table_2.3.1 .014 .010 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; ; MSC/AFC Diffractometer Control Software ; ; TEXSAN PROCESS (Molecular Structure Corporation, 1985) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv F1 1.1221(2) 0.3782(1) 1.5520(2) 0.076(1) F2 0.2851(3) 1.0353(1) 1.2039(3) 0.129(1) O1 0.4766(2) 0.6133(1) 0.6525(2) 0.054(1) N1 0.7487(2) 0.4673(1) 0.9088(3) 0.045(1) N2 0.6492(2) 0.5011(1) 0.7474(3) 0.050(1) N3 0.6013(2) 0.6301(1) 1.0030(3) 0.047(1) N4 0.5204(2) 0.7132(1) 1.0697(3) 0.045(1) C1 0.9207(3) 0.3416(1) 0.9978(4) 0.044(1) C2 0.9682(3) 0.3838(1) 1.2137(4) 0.047(1) C3 1.0712(3) 0.3357(2) 1.3424(4) 0.051(1) C4 1.1270(3) 0.2480(2) 1.2718(4) 0.061(1) C5 1.0794(3) 0.2071(2) 1.0589(5) 0.067(1) C6 0.9780(3) 0.2530(1) 0.9211(4) 0.057(1) C7 0.8133(3) 0.3880(1) 0.8466(4) 0.045(1) C8 0.5690(3) 0.5841(1) 0.7943(4) 0.043(1) C9 0.5132(3) 0.7401(1) 1.2791(4) 0.047(1) C10 0.4243(3) 0.8260(1) 1.3681(4) 0.049(1) C11 0.4007(3) 0.8934(2) 1.2405(4) 0.060(1) C12 0.3064(4) 0.9693(2) 1.3262(5) 0.077(1) C13 0.2330(4) 0.9821(2) 1.5299(6) 0.087(1) C14 0.2580(4) 0.9162(2) 1.6554(5) 0.084(1) C15 0.3544(4) 0.8386(2) 1.5769(4) 0.067(1) H1 0.9303 0.4441 1.2703 0.057 H2 1.1965 0.2166 1.3674 0.073 H3 1.1166 0.1464 1.0055 0.080 H4 0.9471 0.2240 0.7733 0.068 H5 0.788(3) 0.353(1) 0.697(4) 0.054 H6 0.621(3) 0.467(2) 0.622(4) 0.059 H7 0.649(3) 0.605(1) 1.090(4) 0.056 H8 0.551(3) 0.704(1) 1.383(4) 0.055 H9 0.4491 0.8866 1.0981 0.072 H10 0.1662 1.0356 1.5828 0.104 H11 0.2086 0.9239 1.7974 0.102 H12 0.3729 0.7936 1.6663 0.081 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 F1 0.078(1) 0.0144(8) -0.0086(7) 0.091(1) 0.0176(8) 0.056(1) F2 0.195(2) 0.045(1) -0.025(1) 0.065(1) 0.026(1) 0.120(2) O1 0.066(1) 0.0102(7) -0.0116(8) 0.0479(9) 0.0196(7) 0.050(1) N1 0.044(1) 0.0036(8) -0.0066(8) 0.044(1) 0.0180(8) 0.049(1) N2 0.059(1) 0.0078(9) -0.012(1) 0.042(1) 0.0135(9) 0.047(1) N3 0.051(1) 0.0098(9) -0.0068(9) 0.042(1) 0.0179(9) 0.050(1) N4 0.045(1) 0.0044(8) -0.0048(9) 0.039(1) 0.0150(8) 0.051(1) C1 0.038(1) 0.001(1) -0.001(1) 0.043(1) 0.018(1) 0.055(1) C2 0.044(1) 0.006(1) 0.002(1) 0.045(1) 0.016(1) 0.054(1) C3 0.045(1) 0.002(1) -0.002(1) 0.063(2) 0.018(1) 0.047(1) C4 0.056(2) 0.008(1) -0.010(1) 0.058(2) 0.032(1) 0.073(2) C5 0.071(2) 0.011(1) -0.013(1) 0.042(1) 0.017(1) 0.086(2) C6 0.058(1) 0.006(1) -0.012(1) 0.044(1) 0.012(1) 0.067(2) C7 0.044(1) 0.002(1) -0.003(1) 0.042(1) 0.014(1) 0.050(1) C8 0.045(1) 0.002(1) -0.002(1) 0.042(1) 0.018(1) 0.046(1) C9 0.049(1) 0.001(1) -0.011(1) 0.046(1) 0.017(1) 0.047(1) C10 0.050(1) 0.001(1) -0.013(1) 0.046(1) 0.007(1) 0.047(1) C11 0.074(2) 0.007(1) -0.012(1) 0.048(1) 0.010(1) 0.055(1) C12 0.095(2) 0.019(1) -0.026(2) 0.050(2) 0.009(1) 0.078(2) C13 0.085(2) 0.027(2) -0.018(2) 0.075(2) -0.019(2) 0.081(2) C14 0.088(2) 0.014(2) -0.002(2) 0.091(2) -0.003(2) 0.065(2) C15 0.076(2) 0.005(1) -0.004(1) 0.068(2) 0.008(1) 0.055(2)