#------------------------------------------------------------------------------ #$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003441.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_2003441 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 924 _journal_page_last 926 _publ_section_title ; m-Anisidinium Dihydrogenmonophosphate ; _chemical_formula_moiety 'C7 H10 N O 1+, H2 P O4 1-' _chemical_formula_sum 'C7 H12 N O5 P' _chemical_formula_structural '(1-3,CH~3~-O-C~6~H~4~-NH~3~)H~2~PO~4~' _chemical_formula_weight 221.15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _symmetry_space_group_name_H-M 'P 21/a' _cell_length_a 16.095(1) _cell_length_b 8.490(1) _cell_length_c 16.9070(1) _cell_angle_alpha 90.00(1) _cell_angle_beta 116.104(1) _cell_angle_gamma 90.00(1) _cell_volume 2074.6(3) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.416 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 14 _cell_measurement_theta_max 16 _exptl_absorpt_coefficient_mu 0.262 _cell_measurement_temperature 293(2) _exptl_crystal_description plate _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.05 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3770 _reflns_number_total 3640 _reflns_number_observed 2772 _reflns_observed_criterion >2\s(I) _diffrn_reflns_av_R_equivalents 0.0212 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 1.78 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0484 _refine_ls_wR_factor_obs 0.1013 _refine_ls_wR_factor_all 0.1064 _refine_ls_goodness_of_fit_obs 1.420 _refine_ls_goodness_of_fit_all 1.282 _refine_ls_number_reflns 3640 _refine_ls_number_parameters 349 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0151P)^2^ + 2.2384P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.068 _refine_diff_density_max 0.205 _refine_diff_density_min -0.284 _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 'P' 'P' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1023 0.094 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 '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 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 P 1 0.43650(6) 0.20118(10) 0.41839(6) 0.0305(2) O1 1 0.4722(2) 0.3557(3) 0.4038(2) 0.0372(6) O2 1 0.4517(2) 0.1716(3) 0.51201(15) 0.0364(6) O3 1 0.3315(2) 0.1945(4) 0.3546(2) 0.0543(8) O4 1 0.4842(2) 0.0685(3) 0.3898(2) 0.0466(7) O5 1 0.7782(2) 0.6069(4) 0.9179(2) 0.0681(9) N 1 0.6085(2) 0.3600(4) 0.6319(2) 0.0337(7) C1 1 0.6482(2) 0.3530(4) 0.7280(2) 0.0356(8) C2 1 0.6942(2) 0.4860(5) 0.7741(2) 0.0375(8) C3 1 0.7322(3) 0.4838(5) 0.8651(2) 0.0468(10) C4 1 0.7239(3) 0.3495(6) 0.9075(3) 0.0630(13) C5 1 0.6782(3) 0.2205(6) 0.8606(3) 0.0680(14) C6 1 0.6396(3) 0.2190(5) 0.7689(3) 0.0531(11) C7 1 0.7854(5) 0.7478(7) 0.8767(4) 0.076(2) P' 1 0.27512(6) 0.35581(10) 0.56802(6) 0.0285(2) O1' 1 0.2689(2) 0.4712(3) 0.63175(15) 0.0369(6) O2' 1 0.2322(2) 0.1975(3) 0.5640(2) 0.0389(6) O3' 1 0.3807(2) 0.3426(3) 0.5945(2) 0.0446(7) O4' 1 0.2279(2) 0.4209(3) 0.4712(2) 0.0427(7) O5' 1 0.0326(2) 0.6255(4) 0.1230(2) 0.0673(9) N' 1 0.1015(2) 0.2097(4) 0.3427(2) 0.0331(7) C1' 1 0.0539(2) 0.2693(4) 0.2521(2) 0.0338(8) C2' 1 0.0682(3) 0.4232(4) 0.2353(2) 0.0384(8) C3' 1 0.0238(3) 0.4768(5) 0.1493(2) 0.0463(10) C4' 1 -0.0334(3) 0.3768(6) 0.0830(3) 0.0601(12) C5' 1 -0.0465(3) 0.2256(6) 0.1025(3) 0.0643(13) C6' 1 -0.0025(3) 0.1680(5) 0.1878(3) 0.0492(10) C7' 1 0.0868(4) 0.7366(6) 0.1885(4) 0.0649(13) H1 1 0.6539(29) 0.3431(48) 0.6095(26) 0.066(13) H2 1 0.5593(28) 0.2869(49) 0.6035(26) 0.060(13) H3 1 0.5855(25) 0.4590(48) 0.6153(23) 0.046(11) H4 1 0.6973(23) 0.5709(42) 0.7444(21) 0.038(10) H5 1 0.7484(28) 0.3466(48) 0.9670(27) 0.065(13) H6 1 0.6751(31) 0.1242(57) 0.8907(30) 0.086(15) H7 1 0.6095(27) 0.1303(48) 0.7367(25) 0.060(13) H8 1 0.8159(30) 0.7337(56) 0.8417(30) 0.075(15) H9 1 0.8260(32) 0.8150(58) 0.9238(32) 0.086(16) H10 1 0.7200(40) 0.7902(68) 0.8388(36) 0.115(22) H11 1 0.3097(26) 0.1212(46) 0.3618(25) 0.044(13) H12 1 0.5123(29) -0.0020(54) 0.4276(27) 0.069(15) H1' 1 0.1389(26) 0.2920(48) 0.3835(25) 0.054(12) H2' 1 0.1405(26) 0.1268(46) 0.3441(23) 0.049(11) H3' 1 0.0611(24) 0.1783(40) 0.3636(21) 0.038(10) H4' 1 0.1078(22) 0.4908(40) 0.2836(21) 0.036(9) H5' 1 -0.0642(29) 0.4227(52) 0.0253(28) 0.076(14) H6' 1 -0.0830(30) 0.1580(53) 0.0572(29) 0.076(14) H7' 1 -0.0089(28) 0.0626(53) 0.2034(27) 0.072(14) H8' 1 0.0614(28) 0.7501(49) 0.2320(27) 0.063(13) H9' 1 0.0778(37) 0.8337(68) 0.1526(35) 0.113(20) H10' 1 0.1528(33) 0.6925(55) 0.2183(29) 0.081(16) H11' 1 0.3949(27) 0.2906(49) 0.5618(26) 0.057(13) H12' 1 0.2432(32) 0.5055(57) 0.4618(29) 0.079(17) 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 P 0.0318(5) 0.0019(4) 0.0168(4) 0.0264(5) 0.0045(4) 0.0356(5) O1 0.0365(13) -0.0008(11) 0.0235(12) 0.0279(12) 0.0028(11) 0.0515(15) O2 0.0457(14) 0.0090(11) 0.0264(11) 0.0313(13) 0.0055(11) 0.0404(13) O3 0.038(2) -0.0106(14) 0.0106(13) 0.052(2) 0.0263(15) 0.061(2) O4 0.077(2) 0.0160(14) 0.0361(15) 0.0338(15) 0.0076(12) 0.0404(15) O5 0.079(2) -0.012(2) 0.017(2) 0.073(2) -0.016(2) 0.042(2) N 0.036(2) 0.002(2) 0.0144(14) 0.031(2) -0.0017(14) 0.034(2) C1 0.035(2) 0.006(2) 0.017(2) 0.038(2) 0.003(2) 0.035(2) C2 0.041(2) 0.003(2) 0.017(2) 0.037(2) 0.003(2) 0.035(2) C3 0.043(2) 0.001(2) 0.013(2) 0.057(3) -0.006(2) 0.036(2) C4 0.064(3) 0.002(3) 0.016(2) 0.086(4) 0.014(2) 0.034(2) C5 0.078(3) -0.004(3) 0.025(3) 0.068(3) 0.026(3) 0.053(3) C6 0.056(3) -0.007(2) 0.021(2) 0.045(3) 0.008(2) 0.055(3) C7 0.092(5) -0.027(3) 0.038(3) 0.073(4) -0.033(3) 0.065(3) P' 0.0290(4) -0.0004(4) 0.0163(4) 0.0245(4) -0.0028(4) 0.0346(5) O1' 0.0389(13) 0.0015(11) 0.0235(11) 0.0326(13) -0.0086(11) 0.0448(14) O2' 0.0491(15) -0.0048(11) 0.0315(13) 0.0252(12) -0.0037(11) 0.0523(15) O3' 0.0326(14) -0.0001(12) 0.0203(12) 0.057(2) -0.0155(14) 0.047(2) O4' 0.052(2) -0.0075(13) 0.0117(12) 0.0306(15) 0.0008(11) 0.0369(14) O5' 0.093(2) 0.002(2) 0.025(2) 0.055(2) 0.0177(15) 0.047(2) N' 0.034(2) 0.003(2) 0.0185(14) 0.034(2) 0.0031(14) 0.035(2) C1' 0.031(2) 0.006(2) 0.0133(15) 0.040(2) 0.004(2) 0.030(2) C2' 0.044(2) 0.002(2) 0.018(2) 0.040(2) 0.000(2) 0.033(2) C3' 0.049(2) 0.006(2) 0.020(2) 0.052(2) 0.010(2) 0.039(2) C4' 0.059(3) 0.001(3) 0.010(2) 0.076(3) 0.008(2) 0.034(2) C5' 0.065(3) -0.016(3) 0.008(2) 0.072(3) -0.008(2) 0.040(2) C6' 0.051(2) -0.005(2) 0.016(2) 0.048(3) -0.001(2) 0.043(2) C7' 0.085(4) 0.003(3) 0.037(3) 0.049(3) 0.010(3) 0.066(3)