#------------------------------------------------------------------------------ #$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002903.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_2002903 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 125 _journal_page_last 127 _publ_section_title ; Cyclohexanecarbohydroxamic Acid ; loop_ _publ_author_name 'Ingrid Kjoller Larsen' 'Peter Trickey' _chemical_formula_sum 'C7 H13 N O2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 143.18 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _symmetry_space_group_name_H-M 'P 2/c' _cell_length_a 13.044(3) _cell_length_b 6.847(2) _cell_length_c 9.465(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.46(3) _cell_angle_gamma 90.00 _cell_volume 836.1(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.137 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 15.01 _cell_measurement_theta_max 18.84 _exptl_absorpt_coefficient_mu 0.083 _cell_measurement_temperature 294(2) _exptl_crystal_description needles _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_colour colourless _diffrn_measurement_device 'Enraf-Nonius CAD-4 diffractometer' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 7143 _reflns_number_total 3153 _reflns_number_observed 1589 _reflns_observed_criterion >2\s(I) _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_theta_max 32.97 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 3 _diffrn_standards_interval_count 600 _diffrn_standards_interval_time 166 _diffrn_standards_decay_% <1 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0546 _refine_ls_wR_factor_obs 0.1446 _refine_ls_wR_factor_all 0.2005 _refine_ls_goodness_of_fit_obs 0.970 _refine_ls_goodness_of_fit_all 0.940 _refine_ls_number_reflns 3151 _refine_ls_number_parameters 92 _refine_ls_hydrogen_treatment ; H atoms refined isotropically using the riding model ; _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(F~o~^2^)+(0.1004P)^2^+0.1017P] where P = (F~o~^2^+2F~c~^2^)/3 ; _refine_ls_shift/esd_max -0.088 _refine_diff_density_max 0.183 _refine_diff_density_min -0.168 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' 0.0033 0.001 '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' 0.0061 0.003 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 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 0.78083(12) 0.6408(3) 0.1113(2) 0.0470(4) H1 1 0.78253(12) 0.6639(3) 0.0095(2) 0.046 C2 1 0.80963(15) 0.8289(3) 0.1911(2) 0.0614(5) H2 1 0.87769(15) 0.8706(3) 0.1734(2) 0.062 H2' 1 0.81311(15) 0.8062(3) 0.2928(2) 0.062 C3 1 0.7316(2) 0.9896(3) 0.1454(3) 0.0777(6) H3 1 0.7496(2) 1.1045(3) 0.2037(3) 0.077 H3' 1 0.7347(2) 1.0242(3) 0.0468(3) 0.077 C4 1 0.6232(2) 0.9270(3) 0.1601(3) 0.0828(7) H4 1 0.6178(2) 0.9104(3) 0.2605(3) 0.082 H4' 1 0.5750(2) 1.0287(3) 0.1224(3) 0.082 C5 1 0.5938(2) 0.7399(4) 0.0827(4) 0.0904(8) H5 1 0.5904(2) 0.7610(4) -0.0193(4) 0.090 H5' 1 0.5256(2) 0.6999(4) 0.1008(4) 0.090 C6 1 0.67115(14) 0.5788(3) 0.1296(3) 0.0697(6) H6 1 0.65227(14) 0.4624(3) 0.0733(3) 0.069 H6' 1 0.66903(14) 0.5473(3) 0.2291(3) 0.069 C7 1 0.85508(11) 0.4782(2) 0.15986(14) 0.0408(3) O7 1 0.87533(8) 0.4285(2) 0.28766(10) 0.0486(3) N8 1 0.89618(10) 0.3890(2) 0.05777(13) 0.0458(3) H8 1 0.88367(10) 0.4333(2) -0.02808(13) 0.047 O9 1 0.95877(9) 0.2264(2) 0.08540(13) 0.0545(3) H9 1 1.0149(5) 0.2593(4) 0.1298(18) 0.054 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 0.0510(8) 0.0032(7) 0.0042(5) 0.0562(9) 0.0058(6) 0.0332(6) C2 0.0569(10) -0.0063(8) -0.0014(9) 0.0462(9) 0.0074(9) 0.0778(13) C3 0.0806(14) 0.0047(10) 0.0035(12) 0.0490(11) 0.0123(11) 0.100(2) C4 0.0682(13) 0.0207(11) 0.0064(12) 0.0671(14) 0.0037(13) 0.111(2) C5 0.0511(11) 0.0079(11) -0.0136(12) 0.085(2) -0.006(2) 0.127(2) C6 0.0471(9) -0.0044(8) -0.0045(9) 0.0567(11) -0.0060(11) 0.101(2) C7 0.0441(7) -0.0051(6) 0.0052(5) 0.0474(8) 0.0005(6) 0.0309(6) O7 0.0583(7) 0.0074(5) 0.0068(4) 0.0587(7) 0.0031(4) 0.0291(5) N8 0.0548(7) -0.0012(6) 0.0074(5) 0.0513(7) -0.0013(5) 0.0315(5) O9 0.0592(7) 0.0005(5) 0.0065(5) 0.0498(7) -0.0118(5) 0.0539(7)