data_2003538 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1213 _journal_page_last 1215 _publ_section_title ; Bis(para-ph\'enolammonium) Diphosphate Monohydrate ; _chemical_formula_moiety 'C12 H18 N2 O9 P2, H2O' _chemical_formula_sum 'C12 H20 N2 O10 P2' _chemical_formula_structural '(1-4,HO-C~6~H~4~-NH~3~)~2~H~2~P~2~O~7~.H~2~O' _chemical_formula_weight 414.24 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _symmetry_space_group_name_H-M 'C 2/c' _cell_length_a 22.9337(5) _cell_length_b 5.8035(6) _cell_length_c 13.7842(6) _cell_angle_alpha 90.00 _cell_angle_beta 106.816(4) _cell_angle_gamma 90.00 _cell_volume 1756.2(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.567 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14 _cell_measurement_theta_max 16 _exptl_absorpt_coefficient_mu 0.304 _cell_measurement_temperature 293(2) _exptl_crystal_description prisme _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _exptl_crystal_colour incolore _chemical_compound_source synth\`ese _diffrn_measurement_device 'CAD4' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type aucune _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1613 _reflns_number_total 1538 _reflns_number_observed 1250 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0182 _diffrn_reflns_theta_max 24.98 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 1.0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0379 _refine_ls_wR_factor_obs 0.0926 _refine_ls_wR_factor_all 0.0984 _refine_ls_goodness_of_fit_obs 1.290 _refine_ls_goodness_of_fit_all 1.219 _refine_ls_number_reflns 1538 _refine_ls_number_parameters 168 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(F~o~^2^) + (0.0366P)^2^ + 2.4224P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.003 _refine_diff_density_max 0.239 _refine_diff_density_min -0.274 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1995)' _refine_ls_extinction_coef 0.0006(5) 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 0.44353(3) 0.19010(13) 0.66749(5) 0.0242(2) O(E1) 1 0.46628(8) 0.0407(4) 0.59883(14) 0.0348(5) O(E2) 1 0.40353(8) 0.0857(4) 0.72402(14) 0.0360(5) O(E3) 1 0.41302(9) 0.4030(4) 0.60329(15) 0.0390(6) O(L) 1 0.5000 0.3072(5) 0.7500 0.0252(6) O(5) 1 0.15305(8) -0.2026(4) 0.3345(2) 0.0337(5) O(W) 1 0.44727(12) -0.6746(5) 0.4109(2) 0.0525(7) N 1 0.40647(10) -0.2192(5) 0.4232(2) 0.0279(5) C(1) 1 0.33994(11) -0.2201(5) 0.4052(2) 0.0248(6) C(2) 1 0.30731(12) -0.4091(5) 0.3597(2) 0.0280(6) C(3) 1 0.24430(12) -0.4070(5) 0.3359(2) 0.0272(6) C(4) 1 0.21509(11) -0.2156(5) 0.3590(2) 0.0245(6) C(5) 1 0.24869(12) -0.0273(5) 0.4064(2) 0.0274(6) C(6) 1 0.31146(12) -0.0291(5) 0.4295(2) 0.0276(6) H(OE3) 1 0.3929(18) 0.4826(76) 0.6275(31) 0.068(13) H(O5) 1 0.1346(17) -0.3301(69) 0.3130(27) 0.058(12) H(1W) 1 0.4664(19) -0.7118(77) 0.3697(31) 0.069(13) H(2W) 1 0.4624(29) -0.7394(120) 0.4653(53) 0.156(29) H(1N) 1 0.4249(15) -0.1395(63) 0.4821(26) 0.051(10) H(2N) 1 0.4204(15) -0.3746(70) 0.4252(26) 0.050(10) H(3N) 1 0.4170(15) -0.1483(63) 0.3695(27) 0.055(10) H(C2) 1 0.3283(12) -0.5360(51) 0.3428(20) 0.025(7) H(C3) 1 0.2209(13) -0.5345(56) 0.3063(23) 0.036(8) H(C5) 1 0.2272(13) 0.0974(56) 0.4195(21) 0.032(8) H(C6) 1 0.3342(13) 0.0979(56) 0.4601(22) 0.032(8) 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 0.0196(3) 0.0018(3) 0.0057(2) 0.0309(4) -0.0037(3) 0.0218(3) O(E1) 0.0310(10) 0.0042(9) 0.0089(8) 0.0437(13) -0.0113(9) 0.0297(10) O(E2) 0.0304(10) -0.0128(10) 0.0152(9) 0.0439(13) -0.0106(10) 0.0370(11) O(E3) 0.0365(11) 0.0199(11) 0.0078(9) 0.0510(14) 0.0056(10) 0.0284(11) O(L) 0.0234(12) 0.000 0.0038(10) 0.0253(14) 0.000 0.0249(12) O(5) 0.0228(9) -0.0019(9) 0.0091(9) 0.0315(12) -0.0043(10) 0.0462(12) O(W) 0.062(2) 0.0189(13) 0.0247(14) 0.046(2) 0.0021(13) 0.054(2) N 0.0235(11) -0.0004(11) 0.0062(9) 0.0313(14) -0.0020(12) 0.0282(12) C(1) 0.0244(13) 0.0004(12) 0.0054(10) 0.0307(15) 0.0013(11) 0.0188(12) C(2) 0.0291(13) 0.0045(13) 0.0078(11) 0.0276(15) -0.0029(12) 0.0269(14) C(3) 0.0297(13) -0.0024(12) 0.0047(11) 0.0228(14) -0.0020(12) 0.0267(14) C(4) 0.0247(12) 0.0007(12) 0.0068(10) 0.0279(14) 0.0028(11) 0.0210(12) C(5) 0.0316(14) 0.0029(12) 0.0117(12) 0.0235(15) -0.0018(12) 0.0290(14) C(6) 0.0308(14) -0.0049(12) 0.0056(11) 0.0250(15) -0.0040(12) 0.0255(14)