data_4000351 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_moiety 'C H4 Ga O7 P2, C5 H6 N' _chemical_formula_sum 'C6 H10 Ga N O7 P2' _chemical_formula_weight 339.81 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' _symmetry_space_group_name_Hall '-P 2yab' _symmetry_Int_Tables_number 14 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' _cell_length_a 9.5721(7) _cell_length_b 8.6140(6) _cell_length_c 12.894(1) _cell_angle_alpha 90 _cell_angle_beta 99.961(3) _cell_angle_gamma 90 _cell_volume 1047.1(1) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 55031 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27.48 _cell_measurement_wavelength 0.71073 _exptl_crystal_description Rod _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 2.155 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 680 _exptl_absorpt_coefficient_mu 2.958 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.886 _exptl_absorpt_correction_T_max 0.990 _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_reflns_av_R_equivalents 0.0890 _diffrn_reflns_av_unetI/netI 0.0958 _diffrn_reflns_number 13977 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.86 _diffrn_reflns_theta_max 27.44 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _reflns_number_total 2386 _reflns_number_gt 1635 _reflns_threshold_expression >2sigma(I) 'WinGX publication routines (Farrugia, 1999)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+19.6790P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 2386 _refine_ls_number_parameters 154 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1129 _refine_ls_R_factor_gt 0.07 _refine_ls_wR_factor_ref 0.1897 _refine_ls_wR_factor_gt 0.1762 _refine_ls_goodness_of_fit_ref 1.203 _refine_ls_restrained_S_all 1.203 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.297 _refine_diff_density_min -1.043 _refine_diff_density_rms 0.208 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C2 C 0.1147(11) 0.1472(12) 0.9469(8) 0.027(2) Uani 1 1 d . . . H6 H 0.087 0.1726 0.8746 0.05 Uiso 1 1 calc R . . C3 C 0.2751(11) 0.0266(12) 1.0804(8) 0.025(2) Uani 1 1 d . . . H7 H 0.3589 -0.0331 1.1001 0.05 Uiso 1 1 calc R . . C4 C 0.1977(11) 0.0758(12) 1.1573(9) 0.027(2) Uani 1 1 d . . . H9 H 0.2283 0.0512 1.2295 0.05 Uiso 1 1 calc R . . C5 C 0.0757(11) 0.1610(11) 1.1251(8) 0.025(2) Uani 1 1 d . . . H8 H 0.0203 0.1951 1.1751 0.05 Uiso 1 1 calc R . . C6 C 0.0345(12) 0.1967(13) 1.0195(9) 0.031(3) Uani 1 1 d . . . H10 H -0.0493 0.2554 0.9971 0.05 Uiso 1 1 calc R . . C1 C 0.3421(10) -0.0499(10) 1.6303(7) 0.0150(19) Uani 1 1 d . . . H1 H 0.2573 -0.1126 1.6367 0.05 Uiso 1 1 calc R . . H2 H 0.4233 -0.1211 1.6304 0.05 Uiso 1 1 calc R . . Ga1 Ga 0.39899(10) -0.23604(11) 1.38488(8) 0.0139(3) Uani 1 1 d . . . O1 O 0.5717(6) -0.1806(7) 1.4856(5) 0.0166(14) Uani 1 1 d . . . O5 O 0.0046(7) -0.0625(8) 1.3498(5) 0.0189(14) Uani 1 1 d . . . H3 H 0.0917 -0.0903 1.3391 0.05 Uiso 1 1 d R . . H4 H 0.0144 0.0163 1.3944 0.05 Uiso 1 1 d R . . O3 O 0.4731(6) -0.1488(7) 1.2677(5) 0.0161(14) Uani 1 1 d . . . O6 O 0.2338(6) -0.2863(7) 1.2817(5) 0.0167(14) Uani 1 1 d . . . O7 O 0.6168(7) -0.0009(8) 1.1588(5) 0.0189(14) Uani 1 1 d . . . O2 O 0.3011(6) -0.0448(7) 1.4137(5) 0.0168(14) Uani 1 1 d . . . O4 O 0.3362(6) -0.3614(8) 1.4951(5) 0.0184(14) Uani 1 1 d . . . P2 P 0.3107(2) 0.0617(3) 1.50954(18) 0.0145(5) Uani 1 1 d . . . P1 P 0.6204(2) -0.0834(3) 1.26245(19) 0.0148(5) Uani 1 1 d . . . N1 N 0.2308(8) 0.0640(9) 0.9785(6) 0.0197(17) Uani 1 1 d . . . H5 H 0.2806 0.0321 0.9313 0.05 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C2 0.027(6) 0.029(6) 0.023(6) 0.007(4) -0.001(4) 0.001(5) C3 0.023(5) 0.032(6) 0.018(5) 0.002(4) -0.001(4) 0.003(4) C4 0.031(6) 0.023(5) 0.027(6) -0.002(4) 0.006(4) -0.001(4) C5 0.029(6) 0.020(5) 0.027(6) -0.004(4) 0.013(5) 0.000(4) C6 0.028(6) 0.025(6) 0.039(7) -0.003(5) 0.002(5) 0.008(5) C1 0.017(4) 0.010(4) 0.016(5) 0.000(4) 0.000(4) -0.004(4) Ga1 0.0129(5) 0.0144(5) 0.0140(5) -0.0002(4) 0.0013(3) -0.0003(4) O1 0.014(3) 0.017(3) 0.018(3) 0.004(3) 0.001(3) -0.004(3) O5 0.017(3) 0.021(3) 0.018(3) -0.002(3) 0.003(3) -0.002(3) O3 0.015(3) 0.020(3) 0.013(3) -0.001(3) 0.002(3) -0.002(3) O6 0.017(3) 0.018(3) 0.014(3) 0.001(3) 0.001(3) 0.000(3) O7 0.018(3) 0.024(4) 0.014(3) 0.003(3) 0.001(3) -0.002(3) O2 0.014(3) 0.015(3) 0.021(3) -0.001(3) 0.004(3) 0.002(3) O4 0.013(3) 0.023(4) 0.020(4) 0.000(3) 0.005(3) -0.001(3) P2 0.0133(11) 0.0144(11) 0.0153(12) 0.0001(9) 0.0015(9) 0.0002(9) P1 0.0142(11) 0.0149(12) 0.0151(12) 0.0001(9) 0.0021(9) 0.0006(9) N1 0.021(4) 0.018(4) 0.022(4) 0.001(3) 0.007(3) -0.001(3)