data_4000029 _journal_name_full 'Chemistry of Materials' _journal_year 2000 _publ_section_title ; Amine-templated Unidimensional Phosphate-Pyrophosphates of Gallium and Vanadium, [NH3CH2CH2NH3][M(H2PO4)(P2O7)] ; loop_ _publ_author_name 'Chippindale, Ann M.' _publ_section_exptl_refinement ; H atoms of organic amine placed geometrically after each cycle. H atoms of inorganic framework located in difference Fourier maps ; _diffrn_radiation_monochromator graphite _diffrn_measurement_device ' Enraf-Nonius CAD4 ' ; RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994) ; ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; ; Cameron ; _chemical_name_systematic ; ethyldiammonium gallium dihydrogen phosphate diphosphate ; _chemical_melting_point 'not measured' _refine_ls_matrix_type full _atom_sites_solution_primary Direct_Methods _atom_sites_solution_hydrogens Geometric _refine_ls_hydrogen_treatment ; mixed ; _cell_length_a 8.6139(4) _cell_length_b 14.929(1) _cell_length_c 9.3109(4) _cell_angle_alpha 90 _cell_angle_beta 106.541(4) _cell_angle_gamma 90 _cell_volume 1147.82 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'C 1 c 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x+1/2,y+1/2,z' 'x,-y,z+1/2' 'x+1/2,-y+1/2,z+1/2' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'Ga ' -1.3540 0.7770 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135 1.7189 'International_Tables_Vol_IV_Table_2.2B' 'P ' 0.2830 0.4340 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0470 0.0320 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'C ' 0.0170 0.0090 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0290 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C2 H12 Ga1 P3 O11 N2 ' _chemical_formula_moiety ' C2 H12 Ga1 P3 O11 N2 ' _chemical_formula_weight 402.76 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 16 _cell_measurement_theta_max 34 _cell_measurement_temperature 293 _cell_formula_units_Z 4.00 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' clear ' _exptl_crystal_size_min 0.03 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_max 0.16 _exptl_crystal_density_diffrn 2.33 _exptl_crystal_density_meas ? _exptl_crystal_F_000 808.23 _exptl_absorpt_coefficient_mu 7.96 _exptl_absorpt_correction_type EMPIRICAL _exptl_absorpt_process_details '\y scan' _exptl_absorpt_correction_T_min 0.69 _exptl_absorpt_correction_T_max 1.00 _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 3 _diffrn_standards_decay_% 7.82 _diffrn_ambient_temperature 293 _diffrn_reflns_number 2861 _reflns_number_total 2116 _diffrn_reflns_av_R_equivalents 0.03 _reflns_number_observed 2049 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 70.00 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _reflns_limit_h_min -10 _reflns_limit_h_max 10 _reflns_limit_k_min 0 _reflns_limit_k_max 18 _reflns_limit_l_min -11 _reflns_limit_l_max 11 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -2.10 _refine_diff_density_max 1.63 _refine_ls_number_reflns 2049 _refine_ls_number_parameters 179 _refine_ls_R_factor_obs 0.0439 _refine_ls_wR_factor_obs 0.0503 _refine_ls_goodness_of_fit_obs 1.1104 _refine_ls_shift/esd_max 0.021976 _refine_ls_abs_structure_details ' from Flack enantiopole 0.000' _refine_ls_structure_factor_coef F _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54180 _diffrn_measurement_method 2\q/\w 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_thermal_displace_type GA1 0.1832(1) 0.49051(4) 0.3041(1) 0.0103 1.0000 Uani P1 0.4448(2) 0.43635(9) 0.6265(2) 0.0107 1.0000 Uani P2 -0.0700(2) 0.53315(9) -0.0130(2) 0.0126 1.0000 Uani P3 0.0909(2) 0.36694(8) 0.0198(2) 0.0108 1.0000 Uani O1 0.3310(4) 0.4218(2) 0.4733(4) 0.0147 1.0000 Uani O2 0.3754(4) 0.5259(3) 0.2447(4) 0.0148 1.0000 Uani O3 -0.4121(5) 0.5026(3) 0.1198(5) 0.0192 1.0000 Uani O4 0.5173(5) 0.3417(3) 0.6851(5) 0.0223 1.0000 Uani O5 0.0425(5) 0.5570(3) 0.1403(4) 0.0166 1.0000 Uani O6 -0.0009(5) 0.4359(2) 0.3637(4) 0.0138 1.0000 Uani O7 -0.2413(5) 0.5632(3) -0.0358(4) 0.0190 1.0000 Uani O8 -0.0737(4) 0.4251(3) -0.0192(5) 0.0183 1.0000 Uani O9 0.1751(4) 0.3780(2) 0.1888(4) 0.0119 1.0000 Uani O10 0.1959(5) 0.5969(2) 0.4285(4) 0.0138 1.0000 Uani O11 0.0362(5) 0.2714(2) -0.0167(4) 0.0148 1.0000 Uani N1 -0.4793(6) 0.3390(4) 0.2491(6) 0.0232 1.0000 Uani N2 0.1820(7) 0.7474(4) -0.0547(6) 0.0242 1.0000 Uani C1 -0.4871(8) 0.2974(5) 0.1003(8) 0.0320 1.0000 Uani C2 -0.3173(8) 0.2765(5) 0.1006(7) 0.0330 1.0000 Uani H3 -0.34(1) 0.532(6) 0.07(1) 0.0500 1.0000 Uiso H4 -0.47(1) 0.703(5) 0.111(8) 0.0500 1.0000 Uiso H111 -0.5914 0.3538 0.2527 0.0258 1.0000 Uiso H112 -0.4130 0.3949 0.2623 0.0258 1.0000 Uiso H113 -0.4286 0.2958 0.3312 0.0258 1.0000 Uiso H121 0.2951 0.7332 -0.0559 0.0286 1.0000 Uiso H122 0.1378 0.7968 -0.1273 0.0286 1.0000 Uiso H123 0.1126 0.6929 -0.0839 0.0286 1.0000 Uiso H11 -0.5372 0.3402 0.0175 0.0259 1.0000 Uiso H12 -0.5528 0.2411 0.0863 0.0259 1.0000 Uiso H21 -0.2482 0.3310 0.1300 0.0288 1.0000 Uiso H22 -0.2733 0.2271 0.1735 0.0288 1.0000 Uiso