data_1100772 _chemical_formula_moiety 'C18 H21 Gd N3 O12 P3, 6(H2 O)' _chemical_formula_sum 'C18 H33 Gd N3 O18 P3' _chemical_formula_weight 829.63 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' 'H' 'H' 0.0000 0.0000 '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' 'O' 'O' 0.0106 0.0060 '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' 'Gd' 'Gd' -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Rhombohedral' _symmetry_space_group_name_H-M 'R -3' _symmetry_space_group_name_Hall '-R 3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 22.2714(16) _cell_length_b 22.2714(16) _cell_length_c 9.8838(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 4245.7(6) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 647 _cell_measurement_theta_min 3.166 _cell_measurement_theta_max 18.078 _exptl_crystal_description 'needle' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.947 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2490 _exptl_absorpt_coefficient_mu 2.600 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.46 _exptl_absorpt_correction_T_max 0.56 _exptl_absorpt_process_details 'SADABS(Bruker, 2000)' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Aepex CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7268 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_sigmaI/netI 0.0410 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 25.99 _reflns_number_total 1856 _reflns_number_gt 1419 _reflns_threshold_expression >2sigma(I) _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^)+(0.1200P)^2^+1.9900P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1856 _refine_ls_number_parameters 131 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0627 _refine_ls_R_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.1532 _refine_ls_wR_factor_gt 0.1502 _refine_ls_goodness_of_fit_ref 0.995 _refine_ls_restrained_S_all 0.995 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Gd1 Gd 0.0000 0.0000 0.0000 0.0224(3) Uani 1 6 d S . . Gd2 Gd 0.0000 0.0000 0.5000 0.0220(3) Uani 1 6 d S . . P1 P -0.02670(9) 0.10377(9) 0.25873(17) 0.0269(4) Uani 1 1 d . . . C1 C 0.1141(4) 0.3598(4) 0.2008(8) 0.0379(16) Uani 1 1 d . . . H1B H 0.1174 0.4009 0.2313 0.045 Uiso 1 1 calc R . . C2 C 0.0839(4) 0.2989(4) 0.2844(7) 0.0365(16) Uani 1 1 d . . . H2A H 0.0669 0.2998 0.3699 0.044 Uiso 1 1 calc R . . C3 C 0.0804(4) 0.2393(3) 0.2367(7) 0.0355(17) Uani 1 1 d . . . C4 C 0.1082(3) 0.2422(4) 0.1072(7) 0.0323(15) Uani 1 1 d . . . H4D H 0.1112 0.2049 0.0730 0.039 Uiso 1 1 calc R . . C5 C 0.1306(4) 0.3020(4) 0.0327(7) 0.0326(15) Uani 1 1 d . . . H5A H 0.1411 0.3007 -0.0580 0.039 Uiso 1 1 calc R . . C6 C 0.0518(4) 0.1755(3) 0.3254(7) 0.0327(15) Uani 1 1 d . . . H6A H 0.0868 0.1612 0.3323 0.039 Uiso 1 1 calc R . . N1 N 0.1378(3) 0.3561(3) 0.0763(6) 0.0385(15) Uani 1 1 d . . . O1 O -0.0500(2) 0.0496(3) 0.3733(4) 0.0300(10) Uani 1 1 d . . . O2 O -0.0091(2) 0.0798(2) 0.1283(4) 0.0244(9) Uani 1 1 d . . . O3 O -0.0781(3) 0.1289(2) 0.2415(4) 0.0314(10) Uani 1 1 d . . . H3B H -0.0852 0.1418 0.3177 0.038 Uiso 1 1 d R . . O4 O 0.0407(3) 0.1944(3) 0.4568(5) 0.0372(12) Uani 1 1 d . . . H4A H 0.0783 0.2280 0.4869 0.045 Uiso 1 1 d R . . O1W O 0.8886(2) 0.3104(3) 0.1050(4) 0.0317(10) Uani 1 1 d . . . H5E H 0.8517 0.2893 0.0582 0.038 Uiso 1 1 d R . . H5C H 0.8745 0.3201 0.1773 0.038 Uiso 1 1 d R . . O2W O 0.9751(3) 0.2566(3) 0.0360(5) 0.0372(12) Uani 1 1 d . . . H6E H 0.9496 0.2731 0.0593 0.045 Uiso 1 1 d R . . H6B H 1.0156 0.2816 0.0685 0.045 Uiso 1 1 d 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 Gd1 0.0207(3) 0.0207(3) 0.0260(4) 0.000 0.000 0.01034(15) Gd2 0.0238(3) 0.0238(3) 0.0185(4) 0.000 0.000 0.01188(15) P1 0.0336(9) 0.0297(9) 0.0144(7) 0.0006(6) -0.0006(7) 0.0135(7) C1 0.043(4) 0.025(3) 0.042(4) 0.008(3) 0.011(3) 0.014(3) C2 0.041(4) 0.043(4) 0.028(4) -0.002(3) 0.002(3) 0.023(3) C3 0.050(4) 0.008(3) 0.037(4) -0.005(3) -0.005(3) 0.005(3) C4 0.027(3) 0.031(3) 0.029(4) -0.003(3) -0.004(3) 0.007(3) C5 0.036(4) 0.050(4) 0.022(3) 0.000(3) -0.003(3) 0.029(3) C6 0.032(4) 0.024(3) 0.032(4) -0.004(3) 0.001(3) 0.007(3) N1 0.036(3) 0.021(3) 0.032(3) 0.012(2) 0.005(3) -0.006(2) O1 0.030(2) 0.048(3) 0.014(2) -0.0050(19) -0.0107(17) 0.021(2) O2 0.0138(19) 0.022(2) 0.029(2) -0.0019(18) -0.0005(16) 0.0029(17) O3 0.048(3) 0.043(3) 0.014(2) 0.0072(19) 0.005(2) 0.031(2) O4 0.038(3) 0.032(3) 0.029(3) 0.003(2) -0.001(2) 0.008(2) O1W 0.033(2) 0.044(3) 0.019(2) -0.006(2) -0.0065(19) 0.021(2) O2W 0.038(3) 0.055(3) 0.025(3) -0.001(2) -0.003(2) 0.029(3)