#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003537.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_2003537 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1223 _journal_page_last 1227 _publ_section_title ; Lumiflavinium (7,8,10-Trimethylisoalloxazinium) Nitrate ; _chemical_formula_sum 'C26 H28 N12 O16' _chemical_formula_structural '2C13 H12 N4 O2,4HNO3' _chemical_formula_analytical ? _chemical_formula_weight 764.5 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z -x,-y,1/2+z _symmetry_space_group_name_H-M 'P n a 21' _cell_length_a 14.0100(10) _cell_length_b 7.1040(10) _cell_length_c 34.086(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3392.5(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.493 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54060 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 40 _cell_measurement_theta_max 50 _exptl_absorpt_coefficient_mu 1.05 _cell_measurement_temperature 295 _exptl_crystal_description 'prism' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_size_rad ? _exptl_crystal_colour 'yellow' _chemical_compound_source 'synthesis (Yoneda, 1976)' _diffrn_measurement_device 'ENRAF NONIUS CAD4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type '\y scans' _exptl_absorpt_correction_T_min 0.87 _exptl_absorpt_correction_T_max 0.99 _diffrn_reflns_number 4804 _reflns_number_total 3397 _reflns_number_observed 2499 _reflns_observed_criterion 'I > 2\s(I)' _diffrn_reflns_av_R_equivalents 0.008 _diffrn_reflns_theta_max 72 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 42 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0.04 _refine_ls_structure_factor_coef 'F' _refine_ls_R_factor_obs 0.054 _refine_ls_wR_factor_obs 0.052 _refine_ls_wR_factor_all 0.063 _refine_ls_goodness_of_fit_obs 2.05 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 2499 _refine_ls_number_parameters 486 _refine_ls_hydrogen_treatment 'U~iso~ refined for H atoms' _refine_ls_weighting_scheme unit _refine_ls_shift/esd_max 0.122 _refine_diff_density_max 0.27 _refine_diff_density_min -0.23 _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 O ? 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' ? ? N ? 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' ? ? H ? 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' ? ? C ? 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' ? ? 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 O112 1 -.0788(5) .3300(11) .2131(4) .066(3) O114 1 .0948(5) -.1769(9) .2486(4) .061(3) N101 1 .0075(6) .3539(11) .2693(5) .049(3) N103 1 .0129(6) .0823(11) .2296(4) .052(3) N105 1 .1645(6) .0109(11) .3143(4) .048(3) N110 1 .0935(6) .3724(11) .3275(4) .048(3) C4a 1 .1027(7) .0912(14) .2905(5) .048(3) C5a 1 .1926(7) .1093(14) .3458(5) .052(3) C9a 1 .1568(7) .2910(14) .3548(5) .052(3) C10a 1 .0678(7) .2767(13) .2961(5) .045(3) C102 1 -.0213(7) .2607(15) .2357(5) .054(3) C104 1 .0721(7) -.0150(15) .2554(5) .049(3) C106 1 .2587(8) .0258(17) .3726(5) .063(4) C107 1 .2863(8) .1162(18) .4057(5) .067(4) C108 1 .2472(9) .2951(18) .4146(5) .066(4) C109 1 .1832(8) .3810(16) .3895(5) .060(4) C117 1 .3616(10) .028(2) .4321(5) .085(5) C118 1 .2722(10) .395(2) .4521(6) .089(5) C120 1 .0551(10) .5639(15) .3343(5) .080(5) O212 1 .3889(6) .8339(11) .2754(4) .067(3) O214 1 .2180(5) .3237(9) .2399(4) .063(3) N201 1 .3026(6) .8554(10) .2194(4) .049(3) N203 1 .2984(6) .5847(12) .2588(4) .050(3) N205 1 .1503(6) .5095(11) .1745(5) .051(3) N210 1 .2168(6) .8716(10) .1605(4) .046(3) C24a 1 .2094(7) .5904(13) .1980(5) .044(3) C25a 1 .1218(7) .6039(14) .1424(5) .049(3) C29a 1 .1549(7) .7911(13) .1338(5) .046(3) C202 1 .3347(7) .7614(14) .2530(5) .051(3) C204 1 .2408(7) .4854(14) .2333(5) .051(3) C206 1 .0568(8) .5222(16) .1161(5) .062(4) C207 1 .0275(8) .6079(18) .0832(5) .065(4) C208 1 .0624(8) .7922(17) .0749(5) .062(4) C209 1 .1256(7) .8787(15) .0994(5) .054(3) C210 1 .2448(7) .7769(13) .1928(5) .044(3) C217 1 -.0443(10) .514(2) .0560(6) .098(6) C218 1 .0283(10) .893(2) .0379(5) .085(5) C220 1 .2558(10) 1.0637(15) .1528(5) .074(5) O11 1 .1061(11) .808(2) .47362 .1937 O12 1 .0551(11) .8144(18) .4151(5) .1568 O13 1 .0403(15) 1.047(2) .4475(6) .2279 N10 1 .0732(9) .888(2) .4470(5) .108(6) O21 1 .4715(6) .4024(14) .3719(4) .095(4) O22 1 .3820(6) .3888(12) .3207(5) .071(3) O23 1 .3681(7) .6211(13) .3605(5) .100(4) N20 1 .4068(7) .4728(14) .3507(5) .064(4) O31 1 .4329(6) .6224(12) .1682(5) .074(3) O32 1 .4428(7) .3785(12) .1308(5) .094(4) O33 1 .3446(6) .5982(13) .1161(4) .085(3) N30 1 .4073(7) .5306(14) .1388(5) .065(4) O41 1 .2482(8) .5616(16) .0359(5) .108(4) O42 1 .2711(8) .3300(14) .0745(5) .103(4) O43 1 .1823(9) .2948(18) .0242(4) .146(6) N40 1 .2307(9) .395(2) .0426(5) .091(5) H12A 1 .00743 .60246 .31045 .082 H12B 1 .01649 .56657 .36152 .082 H12C 1 .11341 .66314 .33535 .082 H17A 1 .4229 .11551 .43325 .0957 H17B 1 .33240 .0039 .46068 .0957 H17C 1 .3815 -.10914 .41927 .0957 H18A 1 .23229 .52915 .4528 .0937 H18B 1 .2511 .31228 .47676 .0937 H18C 1 .3464 .42436 .45233 .0937 H101 1 -.02144 .46206 .27390 .0595 H103 1 -.00695 .01093 .2014 .0602 H106 1 .28906 -.10909 .36437 .0699 H109 1 .15066 .52169 .39667 .0701 H22A 1 .30290 1.1048 .17664 .0885 H22B 1 .29793 1.06254 .12569 .0885 H22C 1 .19962 1.16535 .14988 .0885 H27A 1 -.10783 .59987 .05107 .1037 H27B 1 -.01106 .50484 .02456 .1037 H27C 1 -.06299 .37531 .0632 .1037 H28A 1 .05893 1.02991 .03494 .0933 H28B 1 .04888 .80904 .01168 .0933 H28C 1 -.04947 .90413 .03717 .0933 H201 1 .3328 .95827 .21539 .0595 H203 1 .31787 .51415 .28502 .0598 H206 1 .02439 .38209 .12213 .0715 H209 1 .15320 1.01765 .09138 .0614 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 O112 .071(5) .023(4) -.013(4) .066(5) -.012(4) .060(4) O114 .072(5) .016(4) -.002(4) .045(4) -.010(4) .067(5) N101 .061(5) .010(4) -.003(4) .041(4) -.004(4) .046(4) N103 .054(5) .008(4) -.005(4) .047(4) -.004(4) .054(5) N105 .049(5) .005(4) .006(4) .044(4) .008(4) .052(5) N110 .062(5) .004(4) -.006(4) .036(4) .004(4) .046(4) C4a .045(5) .004(5) .008(5) .042(5) -.001(5) .057(6) C5a .052(6) -.002(5) -.001(5) .048(6) .010(5) .057(6) C9a .053(6) .004(5) -.001(5) .048(6) .007(5) .055(6) C10a .045(5) .003(4) .007(4) .045(6) .002(4) .044(5) C102 .047(5) .010(5) -.003(5) .058(6) -.004(5) .056(6) C104 .046(6) .003(5) .001(4) .053(6) -.001(5) .049(6) C106 .053(6) .011(6) -.004(6) .059(7) .010(6) .076(8) C107 .069(8) -.003(7) -.011(6) .076(8) .010(6) .056(6) C108 .074(8) -.002(7) -.009(6) .076(8) .003(6) .047(6) C109 .068(7) .006(6) -.010(6) .055(6) -.004(6) .057(6) C117 .097(10) .026(8) -.029(7) .086(10) .007(7) .073(8) C118 .103(10) .017(8) -.031(8) .090(10) -.005(8) .074(8) C120 .127(11) .032(7) -.046(8) .047(6) -.017(6) .067(7) O212 .071(5) -.027(4) -.021(4) .070(5) .017(4) .060(4) O214 .074(5) -.012(3) -.003(4) .043(4) .013(4) .072(5) N201 .060(5) -.015(4) -.004(4) .039(4) .002(4) .049(4) N203 .053(5) -.005(4) -.004(4) .048(4) .012(4) .049(5) N205 .053(5) -.003(4) -.006(4) .040(4) .000(4) .060(5) N210 .057(5) -.006(4) .001(4) .033(4) .001(4) .048(4) C24a .048(6) -.002(5) .003(5) .038(5) .001(4) .046(5) C25a .051(6) -.006(5) -.001(5) .045(5) -.006(5) .050(6) C29a .049(5) -.004(4) .000(4) .042(5) -.003(4) .046(5) C202 .061(6) -.007(5) .001(5) .047(5) .005(5) .045(5) C204 .050(6) -.004(4) .008(5) .046(5) .005(5) .056(6) C206 .064(7) -.007(6) -.009(6) .053(6) -.008(6) .069(7) C207 .061(7) -.013(6) -.015(6) .071(7) -.006(6) .063(7) C208 .064(7) .005(6) .001(5) .071(8) .003(6) .052(6) C209 .063(7) -.002(5) .001(5) .050(6) .000(5) .048(5) C210 .046(5) -.001(4) .001(4) .039(5) -.003(4) .047(5) C217 .102(10) -.020(9) -.039(9) .097(11) -.012(9) .094(10) C218 .102(10) -.010(8) -.015(7) .094(10) .012(7) .058(7) C220 .108(10) -.021(6) -.015(7) .039(6) .010(6) .074(8) O11 .2421 .0757 -.0369 .2191 .0364 .1198 O12 .2568 -.0486 -.012 .1256 -.0213 .0881 O13 .3791 .1461 .0858 .1776 .0289 .127 N10 .104(9) .028(9) .016(7) .142(12) .009(9) .077(7) O21 .090(6) .042(6) -.029(5) .112(8) -.025(6) .082(6) O22 .081(6) .010(4) -.003(4) .067(5) .006(4) .065(5) O23 .110(7) .024(5) .006(6) .070(6) -.006(6) .121(8) N20 .073(7) -.001(5) .011(5) .060(6) -.006(5) .060(6) O31 .092(6) .014(5) -.011(4) .071(5) .000(4) .059(5) O32 .112(8) .025(5) .006(6) .054(5) -.001(5) .117(8) O33 .090(6) .035(5) -.015(5) .096(7) -.006(5) .070(5) N30 .059(6) .009(5) .010(5) .069(6) .015(6) .068(7) O41 .138(9) .003(7) .002(7) .089(7) .018(6) .098(7) O42 .133(8) .012(6) -.021(6) .092(6) .022(5) .085(6) O43 .167(11) -.069(9) -.043(8) .156(11) -.004(8) .114(8) N40 .097(9) -.002(8) -.004(7) .104(10) .000(7) .072(8) _cod_database_code 2003537