#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003579.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_2003579 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1227 _journal_page_last 1229 _publ_section_title ; (E)-4-Nitrobenzaldehyde Phenylhydrazone ; _chemical_formula_sum 'C13 H11 N3 O2' _chemical_formula_weight 241.25 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' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 6.059(1) _cell_length_b 11.598(2) _cell_length_c 17.253(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1212.4(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.322 _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54180 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 25 _cell_measurement_theta_max 40 _exptl_absorpt_coefficient_mu 0.760 _cell_measurement_temperature 293(2) _exptl_crystal_description Needle _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_colour 'Dark red' _diffrn_measurement_device 'Enraf Nonius CAD-4 diffractometer' _diffrn_measurement_method '\w/2\q scans' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1198 _reflns_number_total 1198 _reflns_number_observed 1087 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_theta_max 64.88 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <2 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0368 _refine_ls_wR_factor_obs 0.1074 _refine_ls_wR_factor_all 0.1097 _refine_ls_goodness_of_fit_obs 1.099 _refine_ls_goodness_of_fit_all 1.058 _refine_ls_number_reflns 1198 _refine_ls_number_parameters 208 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(F~o~^2^) + (0.0643P)^2^ + 0.1528P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max -0.087 _refine_diff_density_max 0.100 _refine_diff_density_min -0.111 _refine_ls_extinction_method 'F~c~^*^ = kF~c~[1 + 0.001\cF~c~^2^\l^3^/sin(2\' _refine_ls_extinction_coef '\c = 0.0094(13)' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.009 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.018 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack 0.01(66) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 1 0.5723(5) -0.2300(3) -0.2271(2) 0.0755(8) C2 1 0.7647(6) -0.1775(3) -0.2015(2) 0.0909(10) C3 1 0.8446(6) -0.1960(3) -0.1280(2) 0.0945(10) C4 1 0.7324(6) -0.2702(3) -0.0797(2) 0.0907(10) C5 1 0.5433(5) -0.3241(3) -0.1041(2) 0.0790(8) C6 1 0.4619(4) -0.3048(2) -0.1782(2) 0.0670(7) N7 1 0.2713(4) -0.3617(3) -0.2001(1) 0.0822(7) N8 1 0.1912(4) -0.3559(2) -0.2734(1) 0.0711(6) C9 1 0.0005(5) -0.4027(3) -0.2841(2) 0.0724(7) C10 1 -0.1000(5) -0.4069(2) -0.3601(2) 0.0678(7) C11 1 0.0070(5) -0.3645(2) -0.4269(2) 0.0722(7) C12 1 -0.0906(5) -0.3737(3) -0.4983(2) 0.0751(8) C13 1 -0.2965(5) -0.4247(3) -0.5038(2) 0.0755(8) C14 1 -0.4054(6) -0.4658(3) -0.4397(2) 0.0831(9) C15 1 -0.3058(5) -0.4573(3) -0.3685(2) 0.0789(8) N16 1 -0.4001(5) -0.4353(2) -0.5795(2) 0.0911(8) O17 1 -0.2933(5) -0.4091(3) -0.6377(2) 0.1136(9) O18 1 -0.5900(5) -0.4696(3) -0.5831(2) 0.1270(11) H1 1 0.5177(55) -0.2217(25) -0.2753(18) 0.088(10) H2 1 0.8736(63) -0.1351(30) -0.2372(20) 0.112(12) H3 1 0.9994(76) -0.1590(32) -0.1108(22) 0.124(12) H4 1 0.7768(63) -0.2775(32) -0.0343(20) 0.103(12) H5 1 0.4660(57) -0.3700(25) -0.0657(18) 0.094(10) H7 1 0.2049(71) -0.4105(34) -0.1565(22) 0.130(14) H9 1 -0.0830(56) -0.4411(26) -0.2395(17) 0.084(9) H11 1 0.1732(60) -0.3381(29) -0.4181(18) 0.093(10) H12 1 -0.0312(50) -0.3456(22) -0.5442(16) 0.071(8) H14 1 -0.5271(68) -0.4911(30) -0.4481(19) 0.095(11) H15 1 -0.3775(62) -0.4834(30) -0.3232(18) 0.103(11) 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 C1 0.078(2) 0.004(2) 0.009(2) 0.075(2) -0.0021(14) 0.073(2) C2 0.085(2) -0.010(2) 0.012(2) 0.081(2) -0.009(2) 0.106(2) C3 0.078(2) -0.007(2) -0.010(2) 0.088(2) -0.019(2) 0.118(3) C4 0.095(2) 0.006(2) -0.019(2) 0.091(2) -0.010(2) 0.086(2) C5 0.077(2) 0.001(2) -0.0010(15) 0.088(2) -0.0018(15) 0.072(2) C6 0.0584(14) 0.0062(13) 0.0049(12) 0.0744(15) -0.0040(12) 0.0681(14) N7 0.0673(14) -0.0125(15) 0.0000(12) 0.110(2) 0.0110(13) 0.0690(13) N8 0.0638(13) 0.0027(12) 0.0002(11) 0.0816(14) 0.0029(11) 0.0677(13) C9 0.0600(15) 0.002(2) 0.0049(14) 0.082(2) 0.0050(14) 0.075(2) C10 0.0597(14) 0.0033(13) 0.0046(13) 0.0694(14) -0.0026(13) 0.0742(15) C11 0.0616(14) -0.0060(14) 0.0028(15) 0.076(2) 0.0019(13) 0.079(2) C12 0.072(2) -0.006(2) 0.0009(15) 0.080(2) 0.0033(14) 0.073(2) C13 0.068(2) 0.001(2) -0.0079(15) 0.076(2) -0.0130(14) 0.082(2) C14 0.058(2) -0.009(2) 0.002(2) 0.089(2) -0.019(2) 0.102(2) C15 0.062(2) -0.006(2) 0.010(2) 0.091(2) -0.005(2) 0.083(2) N16 0.087(2) -0.002(2) -0.017(2) 0.091(2) -0.017(2) 0.096(2) O17 0.130(2) -0.024(2) -0.017(2) 0.126(2) 0.0027(14) 0.0848(15) O18 0.089(2) -0.015(2) -0.022(2) 0.172(3) -0.045(2) 0.120(2)