#------------------------------------------------------------------------------ #$Date: 2015-01-07 16:25:02 +0000 (Wed, 07 Jan 2015) $ #$Revision: 129439 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000357.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_4000357 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_moiety 'C15 H19 N5 O10' _chemical_formula_sum 'C15 H19 N5 O10' _chemical_formula_weight 429.34 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 102.942(1) _cell_angle_gamma 90 _cell_formula_units_Z 0 _cell_length_a 11.8366(3) _cell_length_b 25.055(1) _cell_length_c 13.3242(3) _cell_measurement_reflns_used 386 _cell_measurement_temperature 120 _cell_measurement_theta_max 28 _cell_measurement_theta_min 0 _cell_volume 3851.0781(3) _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SHELXS 86 (Sheldrick, 1986) ; _diffrn_ambient_temperature 120 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_measurement_method '\f & \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.05 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 14038 _diffrn_reflns_theta_max 29.99 _diffrn_reflns_theta_min 3.01 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.126 _exptl_absorpt_correction_T_max 0.98 _exptl_absorpt_correction_T_min 0.97 _exptl_absorpt_correction_type none _exptl_crystal_colour ' yellow ' _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_meas ? _exptl_crystal_description ' prism ' _exptl_crystal_F_000 1792.425 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _refine_diff_density_max 1.36 _refine_diff_density_min -0.68 _refine_ls_goodness_of_fit_ref 0.9826 _refine_ls_number_parameters 290 _refine_ls_number_reflns 3008 _refine_ls_R_factor_gt 0.0746 _refine_ls_shift/su_max 0.012798 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method= Tukey and Prince W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 4.05 -0.554 2.16 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0723 _reflns_limit_h_max 16 _reflns_limit_h_min 0 _reflns_limit_k_max 35 _reflns_limit_k_min 0 _reflns_limit_l_max 17 _reflns_limit_l_min -18 _reflns_number_gt 3008 _reflns_number_total 5671 _reflns_threshold_expression >3.50\s(I) _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic' 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 ; _cod_database_code 4000357 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-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_occupancy _atom_site_adp_type N1 0.5665(2) 0.4319(1) 0.3830(2) 0.0205 1.0000 Uani N2 0.4539(2) 0.3646(1) 0.3824(2) 0.0203 1.0000 Uani N11 0.7581(2) 0.0651(1) 0.1364(2) 0.0243 1.0000 Uani N12 0.3465(2) 0.08938(12) 0.1155(2) 0.0283 1.0000 Uani N13 0.4905(2) -0.09191(11) 0.1208(2) 0.0224 1.0000 Uani O1 0.62557(17) 0.30315(8) 0.31243(17) 0.0230 1.0000 Uani O2 0.64166(18) 0.25958(8) 0.11915(16) 0.0226 1.0000 Uani O3 0.46752(18) 0.29116(9) -0.05522(17) 0.0250 1.0000 Uani O11 0.7187(2) -0.04860(9) 0.1419(2) 0.0389 1.0000 Uani O14 0.3654(2) 0.1376(1) 0.1230(2) 0.0377 1.0000 Uani O15 0.2494(2) 0.06936(11) 0.1038(2) 0.0432 1.0000 Uani O16 0.4010(3) -0.10634(12) 0.1422(4) 0.0714 1.0000 Uani O17 0.5551(2) -0.12332(11) 0.0928(3) 0.0477 1.0000 Uani O121 0.8488(6) 0.0383(3) 0.1584(9) 0.0641 0.4788 Uani O131 0.7731(13) 0.1090(5) 0.1698(7) 0.0335 0.4788 Uani O122 0.8268(5) 0.0392(2) 0.1005(5) 0.0272 0.5212 Uani O132 0.7649(13) 0.1135(6) 0.1271(9) 0.0653 0.5212 Uani C1 0.5629(2) 0.37890(11) 0.3849(2) 0.0167 1.0000 Uani C11 0.6355(2) -0.01747(11) 0.1327(2) 0.0187 1.0000 Uani C12 0.6455(2) 0.04039(11) 0.1333(2) 0.0182 1.0000 Uani C14 0.4441(3) 0.05365(13) 0.1215(2) 0.0218 1.0000 Uani C16 0.5168(2) -0.03494(12) 0.1246(2) 0.0186 1.0000 Uani C2 0.4571(3) 0.45197(12) 0.3782(3) 0.0241 1.0000 Uani C3 0.3863(3) 0.40935(12) 0.3778(2) 0.0235 1.0000 Uani C13 0.5537(3) 0.07465(12) 0.1294(2) 0.0210 1.0000 Uani C15 0.4249(2) -0.00093(13) 0.1194(2) 0.0205 1.0000 Uani H21 0.4352(3) 0.48849(12) 0.3767(3) 0.0282 1.0000 Uiso H31 0.3053(3) 0.41038(12) 0.3746(2) 0.0253 1.0000 Uiso H131 0.5656(3) 0.11217(12) 0.1328(2) 0.0215 1.0000 Uiso H151 0.3489(2) -0.01465(13) 0.1137(2) 0.0234 1.0000 Uiso C4 0.6627(2) 0.34196(11) 0.3895(2) 0.0204 1.0000 Uani H41 0.7276(2) 0.36084(11) 0.3766(2) 0.0241 1.0000 Uiso H42 0.6833(2) 0.32542(11) 0.4553(2) 0.0241 1.0000 Uiso C5 0.7155(3) 0.26783(13) 0.3009(3) 0.0280 1.0000 Uani H51 0.7773(3) 0.28755(13) 0.2843(3) 0.0327 1.0000 Uiso H52 0.7433(3) 0.24842(13) 0.3628(3) 0.0327 1.0000 Uiso C6 0.6662(3) 0.23061(12) 0.2144(3) 0.0270 1.0000 Uani H61 0.7197(3) 0.20277(12) 0.2110(3) 0.0311 1.0000 Uiso H62 0.5964(3) 0.21574(12) 0.2261(3) 0.0311 1.0000 Uiso C7 0.5922(3) 0.22502(13) 0.0347(3) 0.0281 1.0000 Uani H71 0.6466(3) 0.19815(13) 0.0280(3) 0.0341 1.0000 Uiso H72 0.5239(3) 0.20878(13) 0.0467(3) 0.0341 1.0000 Uiso C8 0.5623(3) 0.25754(14) -0.0618(3) 0.0283 1.0000 Uani H81 0.6271(3) 0.27874(14) -0.0674(3) 0.0338 1.0000 Uiso H82 0.5416(3) 0.23493(14) -0.1203(3) 0.0338 1.0000 Uiso C9 0.4446(3) 0.32990(14) -0.1350(3) 0.0305 1.0000 Uani H91 0.3807(3) 0.35137(14) -0.1279(3) 0.0349 1.0000 Uiso H92 0.5110(3) 0.35182(14) -0.1310(3) 0.0349 1.0000 Uiso H93 0.4267(3) 0.31231(14) -0.1998(3) 0.0349 1.0000 Uiso H1 0.6227(2) 0.4548(1) 0.3852(2) 0.0500 1.0000 Uiso H2 0.4288(2) 0.3320(1) 0.3809(2) 0.0500 1.0000 Uiso