#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003440.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_2003440 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 922 _journal_page_last 923 _publ_section_title ; o-Anisidinium Dihydrogenmonophosphate ; _chemical_formula_moiety 'C7 H10 N1 O1,H2 O4 P' _chemical_formula_sum 'C7 H12 N O5 P' _[local]_cod_chemical_formula_sum_orig 'C7 H12 N1 O5 P1' _chemical_formula_structural '(1-2,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, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 5.6560(10) _cell_length_b 9.0660(10) _cell_length_c 10.4200(10) _cell_angle_alpha 109.694(10) _cell_angle_beta 103.062(10) _cell_angle_gamma 90.688(10) _cell_volume 487.77(11) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.506 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71200 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 14 _cell_measurement_theta_max 16 _exptl_absorpt_coefficient_mu 0.279 _cell_measurement_temperature 293(2) _exptl_crystal_description prism _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_colour colorless _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 1819 _reflns_number_total 1715 _reflns_number_observed 1501 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0111 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0.021 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0408 _refine_ls_wR_factor_obs 0.1449 _refine_ls_wR_factor_all 0.1644 _refine_ls_goodness_of_fit_obs 0.239 _refine_ls_goodness_of_fit_all 0.253 _refine_ls_number_reflns 1715 _refine_ls_number_parameters 175 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ; w = 1/[\s~2~(F~o~^2^) + (0.4751P)^2^ + 7.8262P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max -0.002 _refine_diff_density_max 0.265 _refine_diff_density_min -0.383 _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 0.23372(12) 0.81665(7) 0.45225(7) 0.0295(3) O1 1 0.2716(3) 0.9614(2) 0.5815(2) 0.0346(5) O2 1 0.1615(5) 0.6660(3) 0.4670(3) 0.0524(7) O3 1 0.0428(4) 0.8423(3) 0.3292(2) 0.0446(6) O4 1 0.4719(4) 0.7920(2) 0.3988(2) 0.0428(6) O5 1 0.6702(5) 0.7056(3) 0.7232(3) 0.0531(6) N1 1 0.2948(6) 0.4899(3) 0.6323(3) 0.0410(6) C1 1 0.3633(5) 0.5880(3) 0.7802(3) 0.0368(7) C2 1 0.5581(6) 0.7015(4) 0.8243(3) 0.0413(7) C3 1 0.6217(8) 0.7995(5) 0.9639(4) 0.0569(9) C4 1 0.4911(8) 0.7815(5) 1.0545(4) 0.0629(10) C5 1 0.2996(9) 0.6677(6) 1.0104(4) 0.0673(11) C6 1 0.2349(7) 0.5696(5) 0.8716(4) 0.0539(9) C7 1 0.8464(9) 0.8348(5) 0.7549(6) 0.0636(11) H1 1 0.288(8) 0.549(5) 0.581(4) 0.06(1) H2 1 0.144(8) 0.439(5) 0.616(4) 0.05(1) H3 1 0.398(11) 0.423(7) 0.617(5) 0.09(2) H4 1 0.762(9) 0.877(6) 0.988(5) 0.08(1) H5 1 0.552(9) 0.842(6) 1.154(5) 0.08(1) H6 1 0.210(11) 0.653(7) 1.075(6) 0.10(2) H7 1 0.104(8) 0.493(5) 0.837(4) 0.05(1) H8 1 0.961(12) 0.836(7) 0.836(7) 0.10(2) H9 1 0.767(9) 0.919(6) 0.774(5) 0.08(2) H10 1 0.891(1) 0.822(6) 0.673(6) 0.09(2) H11 1 -0.052(10) 0.912(6) 0.358(5) 0.08(1) H12 1 0.558(8) 0.875(6) 0.405(4) 0.06(1) 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 0.0287(5) -0.0008(3) 0.0069(3) 0.0244(4) 0.0099(3) 0.0345(5) O1 0.0304(10) 0.0006(8) 0.0097(8) 0.0351(11) 0.0068(9) 0.0349(11) O2 0.0613(15) -0.0172(10) -0.0024(11) 0.0380(13) 0.0233(11) 0.0544(14) O3 0.0478(13) 0.0176(11) 0.0073(10) 0.0489(13) 0.0117(9) 0.0341(11) O4 0.0341(11) 0.0028(9) 0.0207(10) 0.0273(11) 0.0036(10) 0.0620(14) O5 0.0507(13) -0.0108(10) 0.0153(11) 0.0478(14) 0.0076(11) 0.0537(14) N1 0.043(2) 0.0010(12) 0.0010(12) 0.0277(13) 0.0109(11) 0.045(2) C1 0.0373(15) 0.0031(11) 0.0027(12) 0.0297(14) 0.0120(12) 0.040(2) C2 0.040(2) 0.0024(12) 0.0088(13) 0.035(2) 0.0111(13) 0.045(2) C3 0.061(2) -0.004(2) 0.002(2) 0.047(2) 0.007(2) 0.049(2) C4 0.069(3) 0.008(2) 0.004(2) 0.068(3) 0.008(2) 0.039(2) C5 0.073(3) 0.005(2) 0.018(2) 0.084(3) 0.028(2) 0.051(2) C6 0.052(2) -0.004(2) 0.012(2) 0.056(2) 0.026(2) 0.058(2) C7 0.058(2) -0.009(2) 0.022(2) 0.052(2) 0.020(2) 0.081(3)