# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1415039'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;

#==============================================================================

_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     92
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_number_restraints     51
_refine_ls_matrix_type           full
#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_chemical_formula_moiety         Gd[H3(O3PCH2NCH2COO)2]


_cell_measurement_temperature    298
_diffrn_ambient_temperature      298

#==============================================================================

# Phase information from GSAS

_pd_phase_name                   1
_cell_length_a                   5.54179(25)
_cell_length_b                   8.8674(4)
_cell_length_c                   14.2700(10)
_cell_angle_alpha                97.146(4)
_cell_angle_beta                 96.0166(35)
_cell_angle_gamma                103.956(4)
_cell_volume                     668.61(6)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1 0.1752(22) -0.0385(15) 0.2832(11) 1.0 Uiso 0.0171(15) 2
C C2 0.4221(25) 0.0295(34) 0.2559(17) 1.0 Uiso 0.0171(15) 2
N N3 0.3862(28) 0.1089(29) 0.1714(12) 1.0 Uiso 0.0171(15) 2
O O4 0.154(4) -0.0573(24) 0.3738(12) 1.0 Uiso 0.0171(15) 2
O O5 -0.0072(30) -0.0890(18) 0.2212(12) 1.0 Uiso 0.0171(15) 2
C C6 0.6357(27) 0.1721(27) 0.1436(12) 1.0 Uiso 0.0171(15) 2
P P7 0.6175(17) 0.2484(9) 0.0277(6) 1.0 Uiso 0.0171(15) 2
O O8 0.3379(27) 0.2485(23) -0.0084(11) 1.0 Uiso 0.0171(15) 2
O O9 0.7917(29) 0.4239(13) 0.0419(12) 1.0 Uiso 0.0171(15) 2
O O10 0.7069(29) 0.1450(14) -0.0444(14) 1.0 Uiso 0.0171(15) 2
Gd Gd11 0.9351(7) 0.6746(5) 0.09441(29) 1.0 Uiso 0.0171(15) 2
C C12 1.0467(28) 0.6872(16) 0.5667(11) 1.0 Uiso 0.0171(15) 2
C C13 0.877(4) 0.7606(20) 0.5160(14) 1.0 Uiso 0.0171(15) 2
N N14 0.8003(34) 0.6729(32) 0.4229(11) 1.0 Uiso 0.0171(15) 2
O O15 1.014(4) 0.6570(24) 0.6490(13) 1.0 Uiso 0.0171(15) 2
O O16 1.225(4) 0.6545(25) 0.5289(16) 1.0 Uiso 0.0171(15) 2
C C17 0.5515(30) 0.6777(30) 0.3902(11) 1.0 Uiso 0.0171(15) 2
P P18 0.4558(17) 0.5695(11) 0.2678(6) 1.0 Uiso 0.0171(15) 2
O O19 0.2727(29) 0.6389(21) 0.2191(10) 1.0 Uiso 0.0171(15) 2
O O20 0.3395(32) 0.3974(19) 0.2709(14) 1.0 Uiso 0.0171(15) 2
O O21 0.6719(29) 0.5841(19) 0.2162(11) 1.0 Uiso 0.0171(15) 2

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C6 Gd N2 O10 P2'
_chemical_formula_weight         479.27
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.469(12) . 1_555 N
C1 O4 1.338(13) . 1_555 N
C1 O5 1.225(12) . 1_555 N
C2 C1 1.469(12) . 1_555 N
C2 N3 1.489(12) . 1_555 N
N3 C2 1.489(12) . 1_555 N
N3 C6 1.477(12) . 1_555 N
O4 C1 1.338(13) . 1_555 N
O5 C1 1.225(12) . 1_555 N
O5 Gd11 2.526(11) . 1_445 N
C6 N3 1.477(12) . 1_555 N
C6 P7 1.865(11) . 1_555 N
P7 C6 1.865(11) . 1_555 N
P7 O8 1.581(11) . 1_555 N
P7 O9 1.597(10) . 1_555 N
P7 O10 1.496(12) . 1_555 N
P7 Gd11 3.168(9) . -1_765 N
O8 P7 1.581(11) . 1_555 N
O8 Gd11 2.139(10) . -1_665 N
O9 P7 1.597(10) . 1_555 N
O9 Gd11 2.178(10) . 1_555 N
O9 Gd11 2.770(11) . -1_765 N
O10 P7 1.496(12) . 1_555 N
O10 Gd11 2.460(11) . -1_765 N
Gd11 O5 2.526(11) . 1_665 N
Gd11 P7 3.168(9) . -1_765 N
Gd11 O8 2.139(10) . -1_665 N
Gd11 O9 2.178(10) . 1_555 N
Gd11 O9 2.770(11) . -1_765 N
Gd11 O10 2.460(11) . -1_765 N
Gd11 O19 2.549(11) . 1_655 N
Gd11 O21 2.471(10) . 1_555 N
C12 C13 1.450(11) . 1_555 N
C12 O15 1.258(12) . 1_555 N
C12 O16 1.248(12) . 1_555 N
C13 C12 1.450(11) . 1_555 N
C13 N14 1.420(13) . 1_555 N
N14 C13 1.420(13) . 1_555 N
N14 C17 1.421(11) . 1_555 N
O15 C12 1.258(12) . 1_555 N
O15 O16 2.172(16) . 1_555 N
O16 C12 1.248(12) . 1_555 N
O16 O15 2.172(16) . 1_555 N
C17 N14 1.421(11) . 1_555 N
C17 P18 1.843(12) . 1_555 N
P18 C17 1.843(12) . 1_555 N
P18 O19 1.466(10) . 1_555 N
P18 O20 1.515(12) . 1_555 N
P18 O21 1.458(10) . 1_555 N
O19 Gd11 2.549(11) . 1_455 N
O19 P18 1.466(10) . 1_555 N
O20 P18 1.515(12) . 1_555 N
O21 Gd11 2.471(10) . 1_555 N
O21 P18 1.458(10) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 O4 120.2(7) 1_555 . 1_555 N
C2 C1 O5 119.4(5) 1_555 . 1_555 N
O4 C1 O5 120.2(5) 1_555 . 1_555 N
C1 C2 N3 108.9(8) 1_555 . 1_555 N
C2 N3 C6 107.9(9) 1_555 . 1_555 N
C1 O5 Gd11 124.8(12) 1_555 . 1_445 N
N3 C6 P7 112.8(6) 1_555 . 1_555 N
C6 P7 O8 110.5(5) 1_555 . 1_555 N
C6 P7 O9 109.1(5) 1_555 . 1_555 N
C6 P7 O10 108.9(5) 1_555 . 1_555 N
O8 P7 O9 109.2(5) 1_555 . 1_555 N
O8 P7 O10 109.3(6) 1_555 . 1_555 N
O9 P7 O10 109.9(5) 1_555 . 1_555 N
P7 O8 Gd11 152.3(10) 1_555 . -1_665 N
P7 O9 Gd11 160.0(7) 1_555 . 1_555 N
P7 O10 Gd11 103.7(6) 1_555 . -1_765 N
O5 Gd11 O8 90.7(7) 1_665 . -1_665 N
O5 Gd11 O9 151.3(6) 1_665 . 1_555 N
O5 Gd11 O10 80.3(6) 1_665 . -1_765 N
O5 Gd11 O19 77.2(6) 1_665 . 1_655 N
O5 Gd11 O21 73.8(6) 1_665 . 1_555 N
O8 Gd11 O9 97.0(5) -1_665 . 1_555 N
O8 Gd11 O10 93.6(7) -1_665 . -1_765 N
O8 Gd11 O19 167.9(8) -1_665 . 1_655 N
O8 Gd11 O21 97.7(6) -1_665 . 1_555 N
O9 Gd11 O10 126.4(5) 1_555 . -1_765 N
O9 Gd11 O19 94.3(7) 1_555 . 1_655 N
O9 Gd11 O21 77.8(5) 1_555 . 1_555 N
O10 Gd11 O19 83.1(7) -1_765 . 1_655 N
O10 Gd11 O21 151.8(7) -1_765 . 1_555 N
O19 Gd11 O21 80.4(4) 1_655 . 1_555 N
C13 C12 O15 119.7(6) 1_555 . 1_555 N
C13 C12 O16 120.1(5) 1_555 . 1_555 N
O15 C12 O16 120.2(6) 1_555 . 1_555 N
C12 C13 N14 107.5(8) 1_555 . 1_555 N
C13 N14 C17 109.3(6) 1_555 . 1_555 N
N14 C17 P18 109.4(6) 1_555 . 1_555 N
C17 P18 O19 107.9(5) 1_555 . 1_555 N
C17 P18 O20 109.7(5) 1_555 . 1_555 N
C17 P18 O21 110.5(6) 1_555 . 1_555 N
O19 P18 O20 110.3(6) 1_555 . 1_555 N
O19 P18 O21 109.0(5) 1_555 . 1_555 N
O20 P18 O21 109.5(5) 1_555 . 1_555 N
Gd11 O19 P18 160.5(10) 1_455 . 1_555 N
Gd11 O21 P18 155.7(10) 1_555 . 1_555 N


#==============================================================================



loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 12.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
N 4.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
O 20.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
P 4.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
Gd 2.0 0.000 0.000 25.0709 2.25341 19.0798 0.18195 13.8518 12.9331 3.54545
101.398 2.41960 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.7

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540600 1.000 K\a~1~ 1
1.544400 0.500 K\a~2~ 2
_pd_proc_ls_prof_R_factor        0.0200
_pd_proc_ls_prof_wR_factor       0.0257
_pd_proc_ls_prof_wR_expected     0.0224
_refine_ls_R_Fsqd_factor         0.06647

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    1831.50     2:   -520.051     3:    302.379     4:   -142.257    
      5:    78.4343     6:   -36.0582     7:    23.2190     8:   -24.7805    
      9:    23.2774    10:   -17.4584    11:    18.5495    12:   -17.9759    
     13:    21.0876    14:   -3.83640    15:   -5.82172    16:    15.2225    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000
_pd_proc_ls_pref_orient_corr     
;   March-Dollase
 AXIS  1 Ratio=   1.07708  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.80032, Max=   1.11781
;

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    2.000 #2(GV)   =   -2.000 #3(GW)   =    3.903
 #4(GP)   =    0.100 #5(LX)   =    8.587 #6(LY)   =   22.712
 #7(S/L)  =   0.0250 #8(H/L)  =   0.0094
 #9(trns) =     0.00 #10(shft)=  -0.1394
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           2015-02-12T14:48:01
_pd_calc_method                  'Rietveld Refinement'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1415040'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;

_refine_ls_shift/su_max          0.45
_refine_ls_shift/su_mean         0.09
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     84
_refine_ls_goodness_of_fit_all   2.29
_refine_ls_number_restraints     60
_refine_ls_matrix_type           full

#==============================================================================
# CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_chemical_formula_moiety         Gd(H2O){H2[(O3PCH2)2N(CH2)5COO]}


_cell_measurement_temperature    298
_diffrn_ambient_temperature      298

#==============================================================================

# Phase information from GSAS

_pd_phase_name                   'from C:/dati/Gd_capr/Capr-Eu.cif'
_cell_length_a                   18.783(4)
_cell_length_b                   7.0572(6)
_cell_length_c                   10.3356(13)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.381(12)
_cell_angle_gamma                90.0
_cell_volume                     1370.0(4)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
3 -x,-y,-z
4 +x,-y+1/2,+z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
O O_1 0.8280(8) 0.8411(29) -0.2484(20) 1.0 Uiso 0.025 4
O O_2 0.9037(10) 0.741(4) -0.0670(15) 1.0 Uiso 0.025 4
O O_3 0.7856(12) 0.883(4) -0.0232(20) 1.0 Uiso 0.025 4
O O_4 0.9407(16) 0.430(4) 0.1526(28) 1.0 Uiso 0.025 4
O O_5 0.9575(11) 0.0940(31) 0.1061(27) 1.0 Uiso 0.025 4
O O_6 0.9522(17) 0.317(5) -0.0716(25) 1.0 Uiso 0.025 4
P P_7 0.8283(7) 0.7555(28) -0.1142(14) 1.0 Uiso 0.025 4
P P_8 0.9236(7) 0.2705(28) 0.0589(17) 1.0 Uiso 0.03271 4
C C_9 0.7864(16) 0.509(4) -0.1182(29) 1.0 Uiso 0.025 4
C C_10 0.8236(10) 0.239(5) 0.047(4) 1.0 Uiso 0.025 4
N N_11 0.7614(11) 0.3937(30) 0.0050(23) 1.0 Uiso 0.025 4
C C_12 0.6884(11) 0.285(4) -0.0270(31) 1.0 Uiso 0.025 4
C C_13 0.6367(13) 0.294(10) 0.0978(31) 1.0 Uiso 0.025 4
C C_14 0.5540(12) 0.248(9) 0.054(5) 1.0 Uiso 0.025 4
C C_15 0.5008(16) 0.359(7) 0.146(5) 1.0 Uiso 0.025 4
C C_16 0.4380(23) 0.225(11) 0.1865(32) 1.0 Uiso 0.025 4
C C_17 0.4003(12) 0.1533(35) 0.066(4) 1.0 Uiso 0.025 4
O O_18 0.4282(17) 0.171(6) -0.0379(32) 1.0 Uiso 0.025 4
O O_19 0.3449(21) 0.060(6) 0.076(6) 1.0 Uiso 0.025 4
Gd Gd1 0.0338(4) 0.2432(20) 0.8089(8) 1.0 Uiso 0.01479 4
O Ow1 0.1449(9) 0.4370(32) 0.3149(23) 1.0 Uiso 0.025 4

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C8 Gd N O9 P2'
_chemical_formula_weight         473.28
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O_1 P_7 1.513(14) . 1_555 N
O_1 Gd1 2.762(13) . 2_655 N
O_1 Ow1 2.142(22) . 3_665 N
O_2 P_7 1.499(14) . 1_555 N
O_2 Gd1 2.769(13) . 2_655 N
O_2 Gd1 2.909(17) . 3_666 N
O_3 P_7 1.532(14) . 1_555 N
O_4 P_8 1.518(14) . 1_555 N
O_4 Gd1 2.388(26) . 3_666 N
O_4 Gd1 2.669(14) . 4_654 N
O_5 P_8 1.480(14) . 1_555 N
O_5 Gd1 2.542(23) . 3_656 N
O_5 Gd1 2.781(24) . 4_654 N
O_6 P_8 1.492(14) . 1_555 N
O_6 Gd1 2.043(26) . 1_654 N
P_7 O_1 1.513(14) . 1_555 N
P_7 O_2 1.499(14) . 1_555 N
P_7 O_3 1.532(14) . 1_555 N
P_7 C_9 1.908(14) . 1_555 N
P_7 Gd1 3.291(10) . 2_655 N
P_7 Ow1 2.533(16) . 3_665 N
P_8 O_4 1.518(14) . 1_555 N
P_8 O_5 1.480(14) . 1_555 N
P_8 O_6 1.492(14) . 1_555 N
P_8 C_10 1.895(14) . 1_555 N
P_8 Gd1 3.328(16) . 1_654 N
P_8 Gd1 3.302(13) . 4_654 N
C_9 P_7 1.908(14) . 1_555 N
C_9 N_11 1.586(14) . 1_555 N
C_10 P_8 1.895(14) . 1_555 N
C_10 N_11 1.655(14) . 1_555 N
N_11 C_9 1.586(14) . 1_555 N
N_11 C_10 1.655(14) . 1_555 N
N_11 C_12 1.602(14) . 1_555 N
C_12 N_11 1.602(14) . 1_555 N
C_12 C_13 1.622(14) . 1_555 N
C_13 C_12 1.622(14) . 1_555 N
C_13 C_14 1.647(14) . 1_555 N
C_14 C_13 1.647(14) . 1_555 N
C_14 C_15 1.593(14) . 1_555 N
C_15 C_14 1.593(14) . 1_555 N
C_15 C_16 1.571(14) . 1_555 N
C_16 C_15 1.571(14) . 1_555 N
C_16 C_17 1.515(14) . 1_555 N
C_17 C_16 1.515(14) . 1_555 N
C_17 O_18 1.205(14) . 1_555 N
C_17 O_19 1.235(14) . 1_555 N
O_18 C_17 1.205(14) . 1_555 N
O_18 O_19 2.112(18) . 1_555 N
O_19 C_17 1.235(14) . 1_555 N
O_19 O_18 2.112(18) . 1_555 N
Gd1 O_1 2.762(13) . 2_645 N
Gd1 O_2 2.769(13) . 2_645 N
Gd1 O_2 2.909(17) . 3_666 N
Gd1 O_4 2.388(26) . 3_666 N
Gd1 O_4 2.669(14) . 4_455 N
Gd1 O_5 2.542(23) . 3_656 N
Gd1 O_5 2.781(24) . 4_455 N
Gd1 O_6 2.043(26) . 1_456 N
Gd1 P_7 3.291(10) . 2_645 N
Gd1 P_8 3.328(16) . 1_456 N
Gd1 P_8 3.302(13) . 4_455 N
Gd1 Gd1 3.941(7) . 2_546 N
Gd1 Gd1 3.941(7) . 2_556 N
Gd1 Ow1 2.444(13) . 4_555 N
Ow1 O_1 2.142(22) . 3_665 N
Ow1 P_7 2.533(16) . 3_665 N
Ow1 Gd1 2.444(13) . 4_554 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P_8 O_4 Gd1 149.7(16) 1_555 . 3_666 N
P_8 O_4 Gd1 100.5(8) 1_555 . 4_654 N
Gd1 O_4 Gd1 102.2(8) 3_666 . 4_654 N
P_8 O_5 Gd1 158.2(12) 1_555 . 3_656 N
P_8 O_6 Gd1 140.1(16) 1_555 . 1_654 N
O_1 P_7 O_2 108.9(13) 1_555 . 1_555 N
O_1 P_7 O_3 109.5(17) 1_555 . 1_555 N
O_1 P_7 C_9 110.2(15) 1_555 . 1_555 N
O_2 P_7 O_3 109.8(15) 1_555 . 1_555 N
O_2 P_7 C_9 109.3(18) 1_555 . 1_555 N
O_3 P_7 C_9 109.2(16) 1_555 . 1_555 N
O_4 P_8 O_5 108.9(18) 1_555 . 1_555 N
O_4 P_8 O_6 110(2) 1_555 . 1_555 N
O_4 P_8 C_10 109.6(18) 1_555 . 1_555 N
O_5 P_8 O_6 109(2) 1_555 . 1_555 N
O_5 P_8 C_10 110.1(17) 1_555 . 1_555 N
O_6 P_8 C_10 109(2) 1_555 . 1_555 N
P_7 C_9 N_11 125.1(16) 1_555 . 1_555 N
P_8 C_10 N_11 129.5(15) 1_555 . 1_555 N
C_9 N_11 C_10 110(2) 1_555 . 1_555 N
C_9 N_11 C_12 110(2) 1_555 . 1_555 N
C_10 N_11 C_12 109.7(19) 1_555 . 1_555 N
N_11 C_12 C_13 109(2) 1_555 . 1_555 N
C_12 C_13 C_14 110(3) 1_555 . 1_555 N
C_13 C_14 C_15 109(4) 1_555 . 1_555 N
C_14 C_15 C_16 110(4) 1_555 . 1_555 N
C_15 C_16 C_17 109(3) 1_555 . 1_555 N
C_16 C_17 O_18 120(3) 1_555 . 1_555 N
C_16 C_17 O_19 120(4) 1_555 . 1_555 N
O_18 C_17 O_19 120(4) 1_555 . 1_555 N
O_4 Gd1 O_4 132.3(7) 3_666 . 4_455 N
O_4 Gd1 O_5 146.5(10) 3_666 . 3_656 N
O_4 Gd1 O_6 78.6(8) 3_666 . 1_456 N
O_4 Gd1 Ow1 109.2(10) 3_666 . 4_555 N
O_4 Gd1 O_5 79.7(9) 4_455 . 3_656 N
O_4 Gd1 O_6 89.5(7) 4_455 . 1_456 N
O_4 Gd1 Ow1 109.4(10) 4_455 . 4_555 N
O_5 Gd1 O_6 94.4(10) 3_656 . 1_456 N
O_5 Gd1 Ow1 56.7(5) 3_656 . 4_555 N
O_6 Gd1 Ow1 139.6(9) 1_456 . 4_555 N

#==============================================================================

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
O 36.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
P 8.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
C 32.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
N 4.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
Gd 4.0 0.000 0.000 25.0709 2.25341 19.0798 0.18195 13.8518 12.9331 3.54545
101.398 2.41960 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.7

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 K\a~1~ 1
1.544300 0.500 K\a~2~ 2
_pd_proc_ls_prof_R_factor        0.0298
_pd_proc_ls_prof_wR_factor       0.0415
_pd_proc_ls_prof_wR_expected     0.0226
_refine_ls_R_Fsqd_factor         0.13246

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    1790.36     2:   -312.953     3:    156.778     4:   -20.8645    
      5:   -11.6367     6:    33.3300     7:   -30.7523     8:    19.0316    
      9:   -3.90321    10:    18.0216    11:   -23.0186    12:    23.4952    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    2.000 #2(GV)   =   -2.000 #3(GW)   =    4.780
 #4(GP)   =    0.100 #5(LX)   =    5.886 #6(LY)   =   26.987
 #7(S/L)  =   0.0145 #8(H/L)  =   0.0150
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     3.58 #12(ptec)=     7.55 #13(sfec)=     0.00
 #14(L11) =    0.119 #15(L22) =   -0.352 #16(L33) =    0.229
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_info_datetime           2015-07-07T11:11:51
_pd_calc_method                  'Rietveld Refinement'

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
