The experiment file is: BG4IKP119.EXP Space group P 42 n m Diffractometer constants for powder data: No. Type Lam 1 Lam 2 Polariz. pn Cnstr cn type Zero pn Cnstr cn Kratio pn Cnstr cn Damp 1 PXC 1.5405600 1.5405600 0.78990 0 0.000 0 1 3.006 2C 1.000 4 0.5000 0 0.000 0 9 The constraint matrix has 79 terms Powder data statistics Fitted -Bknd Average Bank Ndata Sum(w*d**2) wRp Rp wRp Rp DWd Integral Hstgm 1 PXC 1 4908 5782.2 0.0441 0.0342 0.0433 0.0367 1.760 0.936 Powder totals 4908 5782.2 0.0441 0.0342 0.0433 0.0367 1.760 No serial correlation in fit at 90% confidence for 1.939 < DWd < 2.061 Cycle3293 There were 4908 observations. Total before-cycle CHI**2 (offset/sig) = 5.7822E+03 ( 9.5765E+00) Reduced CHI**2 = 1.195 for 68 variables Reflection data statistics Histogram 1 Type PXC Nobs = 784 R(F**2) = 0.0523 The value of the determinant is 0.8376*10.0**( -11) Atom parameters for phase no. 1 frac x y z 100*Uiso BA+2 ( 1) Values : 1.000 0.515751 0.226276 0.000000 1.054 Sigmas : 0.000149 0.000132 0.061 Shft/esd: 0.00 0.00 0.00 BA1 moved 0.00A sum(shift/e.s.d)**2 : 0.00 GA+3 ( 2) Values : 1.000 0.201026 0.201026 1.000953 0.236 Sigmas : 0.000267 0.000267 0.002625 0.147 Shft/esd: 0.00 0.00 0.00 0.00 Ga1 moved 0.00A sum(shift/e.s.d)**2 : 0.00 CL-1 ( 3) Values : 1.000 0.000000 0.000000 0.563212 2.650 Sigmas : 0.002231 0.685 Shft/esd: 0.00 0.00 Cl1 moved 0.00A sum(shift/e.s.d)**2 : 0.00 CL-1 ( 4) Values : 0.940 0.500000 0.000000 0.719030 6.134 Sigmas : 0.019 0.004823 0.762 Shft/esd: 0.00 0.00 0.00 Cl2 moved 0.00A sum(shift/e.s.d)**2 : 0.00 O-1 ( 5) Values : 1.000 0.437563 0.294999 0.654800 0.393 Sigmas : 0.001569 0.001643 0.003097 0.311 Shft/esd: 0.00 0.00 0.00 0.00 O1 moved 0.00A sum(shift/e.s.d)**2 : 0.00 O-1 ( 6) Values : 1.000 0.245097 0.245097 0.587342 0.393 Sigmas : 0.001623 0.001623 0.003267 0.311 Shft/esd: 0.00 0.00 0.00 0.00 O2 moved 0.00A sum(shift/e.s.d)**2 : 0.00 O-1 ( 7) Values : 1.000 0.384824 0.242255 0.324360 0.393 Sigmas : 0.001709 0.001823 0.002856 0.311 Shft/esd: 0.00 0.00 0.00 0.00 O3 moved 0.00A sum(shift/e.s.d)**2 : 0.00 O-1 ( 8) Values : 1.000 0.305743 0.694255 0.756356 0.393 Sigmas : 0.001652 0.001652 0.004577 0.311 Shft/esd: 0.00 0.00 0.00 0.00 O4 moved 0.00A sum(shift/e.s.d)**2 : 0.00 NA+1 ( 9) Values : 0.860 0.000000 0.000000 0.165510 6.134 Sigmas : 0.039 0.004772 0.762 Shft/esd: 0.00 0.00 0.00 Na moved 0.00A sum(shift/e.s.d)**2 : 0.00 O-1 ( 10) Values : 1.000 0.571449 0.260508 0.387390 0.393 Sigmas : 0.001724 0.001692 0.002444 0.311 Shft/esd: 0.00 0.00 -0.01 0.00 O5 moved 0.00A sum(shift/e.s.d)**2 : 0.00 O-1 ( 11) Values : 1.000 0.800080 0.199919 0.410703 0.393 Sigmas : 0.001547 0.001547 0.003978 0.311 Shft/esd: 0.00 0.00 0.00 0.00 O6 moved 0.00A sum(shift/e.s.d)**2 : 0.00 Maximum atom shift: 0.00 Atomic parameter sum(shift/error)**2 for phase 1 : 0.00 Calculated unit cell formula weight: 2370.165, density: 3.918gm/cm**3 Histogram scale factors: Histogram: 1 PXC Scale : 1.49820 Sigmas : 0.759666E-02 Shift/esd: 0.00 Histogram scale factor sum(shift/error)**2 : 0.00 Lattice parameters for powder data: Phase 1 a b c alpha beta gamma volume Value : 12.113408 12.113408 6.845612 90.000 90.000 90.000 1004.489 Sigmas : 0.000179 0.000179 0.000118 0.000 0.000 0.000 0.041 Recprocal metric tensor shift factor = 40% Recprocal metric tensor sum(shift/error)**2 : 0.00 Diffractometer coefficients for powder data: Histogram : 1 PXC C/L1/R/2Th: 0.500000 Sigmas : 0.00000 Shift/esd : 0.00 Dif A/Pola: 0.789900 Sigmas : 0.00000 Shift/esd : 0.00 Zero : 3.00642 Sigmas : 0.795668E-01 Shift/esd : 0.00 Dif. Cons. Sum(shift/error)**2 : 0.00 Preferred orientation coeffs. for phase no. 1 axis no. 1: Histogram: 1 PXC Ratio : 0.978 Sigmas : 0.258E-02 Shift/esd: 0.00 Fraction : 1.00 Sigmas : 0.00 Shift/esd: 0.00 Preferred orientation sum(shift/error)**2 : 0.00 Profile coefficients for histogram no. 1 and for phase no. 1: Coeff. : GU GV GW LX LY trns asym shft GP stec Value : 3.127E-01 5.526E-01 1.208E+01 0.000E+00 1.255E+01 0.000E+00 3.574E+00 0.000E+00 0.000E+00 0.000E+00 Sigmas : 4.758E+00 4.661E+00 9.969E-01 3.599E-01 8.423E-02 Shift/esd: 0.00 0.00 0.01 0.00 -0.01 Coeff. : ptec sfec L11 L22 L33 L12 L13 L23 Value : 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 Sigmas : Shift/esd: Profile coef. sum(shift/error)**2 : 0.00 Background coefficients for histogram no. 1: Param. : 1 2 3 4 5 6 Coeff. : 1.301149E+03 1.146021E+03 1.150039E+03 1.093079E+03 8.926271E+02 7.515924E+02 Sigmas : 5.542821E+00 3.874307E+00 3.900816E+00 3.693724E+00 3.309537E+00 3.395400E+00 Shift/esd: 0.00 0.00 0.00 0.00 0.00 0.00 Param. : 7 8 9 10 11 12 Coeff. : 6.149609E+02 5.170403E+02 4.768538E+02 4.605653E+02 4.464725E+02 4.121568E+02 Sigmas : 3.189449E+00 2.847156E+00 2.512687E+00 3.035116E+00 2.473957E+00 2.431583E+00 Shift/esd: 0.00 0.00 0.00 0.00 0.00 0.00 Param. : 13 14 15 16 17 18 Coeff. : 3.816219E+02 3.474479E+02 3.383026E+02 3.289857E+02 3.366913E+02 3.366591E+02 Sigmas : 2.235017E+00 2.531031E+00 2.139148E+00 2.270585E+00 2.033049E+00 2.107138E+00 Shift/esd: -0.01 0.00 0.00 0.00 0.00 0.00 Param. : 19 20 21 22 23 24 Coeff. : 3.193455E+02 3.147380E+02 3.071392E+02 3.053503E+02 3.062893E+02 3.143913E+02 Sigmas : 2.506820E+00 2.043880E+00 2.029149E+00 2.095601E+00 1.978264E+00 1.987556E+00 Shift/esd: 0.00 0.00 0.01 0.00 0.00 -0.01 Param. : 25 26 27 28 29 Coeff. : 3.055691E+02 2.929306E+02 3.034584E+02 2.980859E+02 2.909467E+02 Sigmas : 1.904730E+00 2.004344E+00 1.987891E+00 2.071583E+00 2.891309E+00 Shift/esd: -0.01 0.00 0.00 0.01 0.00 Background coef. sum(shift/error)**2 : 0.00 CPU times for matrix build 1.73 sec; matrix inversion 0.00 sec Final variable sum((shift/esd)**2) for cycle3293: 0.01 Time: 1.73 sec Convergence was achieved Lattice constants are 12.11341 12.11341 6.84561 0.00000 0.00000 0.00000 Standard deviations 0.00018 0.00018 0.00012 0.00000 0.00000 0.00000 BA1 0.51575(15) 0.22628(13) 0.0000000(0) 1 BA+2 1 1.000(0) Ga1 0.20103(27) 0.20103(27) 1.0010(26) M(+-0) GA+3 2 1.000(0) Cl1 0.0000000(0) 0.0000000(0) 0.5632(22) MM2d001 CL-1 3 1.000(0) Cl2 0.5000000(0) 0.0000000(0) 0.719(5) 2(001) CL-1 4 0.940(19) O1 0.4376(16) 0.2950(16) 0.6548(31) 1 O-1 5 1.000(0) O2 0.2451(16) 0.2451(16) 0.5873(33) M(+-0) O-1 6 1.000(0) O3 0.3848(17) 0.2423(18) 0.3244(29) 1 O-1 7 1.000(0) O4 0.3057(17) 0.6943(17) 0.756(5) M(110) O-1 8 1.000(0) Na 0.0000000(0) 0.0000000(0) 0.166(5) MM2d001 NA+1 9 0.86(4) O5 0.5714(17) 0.2605(17) 0.3874(24) 1 O-1 10 1.000(0) O6 0.8001(15) 0.1999(15) 0.411(4) M(110) O-1 11 1.000(0) B1 0.2660000(0) 0.4660000(0) 0.4640000(0) 1 B 12 1.000(0) B2 0.2666000(0) 0.2666000(0) 0.3728000(0) M(+-0) B 13 1.000(0) B3 0.3196000(0) 0.3196000(0) 0.7021000(0) M(+-0) B 14 1.000(0) Vector Length Optr Cell Neighbor atom coordinates BA1_Cl1 3.3493(26) 2 0 0-1 0.50000 0.50000 0.06321 BA1_Cl2 3.354(19) 1 0 0-1 0.50000 0.00000 -0.28097 BA1_Cl2 3.130(16) 2 0-1-1 0.50000 0.00000 0.21903 BA1_O1 2.678(20) 1 0 0-1 0.43756 0.29500 -0.34520 BA1_O2 2.863(17) 4 0 0-1 0.74510 0.25490 0.08734 BA1_O3 2.736(20) 1 0 0 0 0.38482 0.24226 0.32436 BA1_O3 3.284(21) 4 0 0-1 0.74225 0.11518 -0.17564 BA1_O4 2.896(21) 3 1 1-1 0.69426 0.30575 -0.24364 BA1_O5 2.768(17) 1 0 0 0 0.57145 0.26051 0.38739 BA1_O6 2.828(12) 2 0-1-1 0.30008 0.30008 -0.08930 Vector Length Optr Cell Neighbor atom coordinates Ga1_O4 1.752(26) 4-1 0 0 0.19425 0.19426 1.25636 Ga1_O5 1.813(21) 2 0-1 0 0.23949 0.07145 0.88739 Ga1_O5 1.813(21) 7-1 0 0 0.07145 0.23949 0.88739 Ga1_O6 1.806(26) 2 0-1 0 0.30008 0.30008 0.91070 Angle Degrees atom 1 loc atom 3 loc O4_Ga1_O5 113.5(9) 4-1 0 0 2 0-1 0 O4_Ga1_O5 113.5(9) 4-1 0 0 7-1 0 0 O4_Ga1_O6 113.8(12) 4-1 0 0 2 0-1 0 O5_Ga1_O5 105.1(14) 2 0-1 0 7-1 0 0 O5_Ga1_O6 104.9(8) 2 0-1 0 2 0-1 0 O5_Ga1_O6 104.9(8) 7-1 0 0 2 0-1 0 Vector Length Optr Cell Neighbor atom coordinates Na_Cl1 2.72(4) 1 0 0 0 0.00000 0.00000 0.56321 Na_O1 2.597(20) 2 0-1-1 0.20500 -0.06244 0.15480 Na_O1 2.597(20) 4-1 0-1 -0.20500 0.06244 0.15480 Na_O1 2.597(20) 5 0-1-1 0.06244 -0.20500 0.15480 Na_O1 2.597(20) 7-1 0-1 -0.06244 0.20500 0.15480 Vector Length Optr Cell Neighbor atom coordinates B1_O1 1.396(22) 8 0 0 0 0.29500 0.43756 0.65480 B1_O3 1.401(19) 8 0 0 0 0.24226 0.38482 0.32436 B1_O5 1.382(20) 8 0 0 0 0.26051 0.57145 0.38739 Angle Degrees atom 1 loc atom 3 loc O1_B1_O3 121.1(10) 8 0 0 0 8 0 0 0 O1_B1_O5 126.5(12) 8 0 0 0 8 0 0 0 O3_B1_O5 112.3(11) 8 0 0 0 8 0 0 0 Vector Length Optr Cell Neighbor atom coordinates B2_O2 1.514(23) 1 0 0 0 0.24510 0.24510 0.58734 B2_O3 1.499(21) 1 0 0 0 0.38482 0.24226 0.32436 B2_O3 1.499(21) 8 0 0 0 0.24226 0.38482 0.32436 B2_O4 1.474(28) 4-1 0-1 0.19425 0.19426 0.25636 Angle Degrees atom 1 loc atom 3 loc O2_B2_O3 110.2(9) 1 0 0 0 1 0 0 0 O2_B2_O3 110.2(9) 1 0 0 0 8 0 0 0 O2_B2_O4 108.7(13) 1 0 0 0 4-1 0-1 O3_B2_O3 109.1(17) 1 0 0 0 8 0 0 0 O3_B2_O4 109.4(11) 1 0 0 0 4-1 0-1 O3_B2_O4 109.4(11) 8 0 0 0 4-1 0-1 Vector Length Optr Cell Neighbor atom coordinates B3_O1 1.495(20) 1 0 0 0 0.43756 0.29500 0.65480 B3_O1 1.495(20) 8 0 0 0 0.29500 0.43756 0.65480 B3_O2 1.499(26) 1 0 0 0 0.24510 0.24510 0.58734 B3_O6 1.467(28) 2 0-1 0 0.30008 0.30008 0.91070 Angle Degrees atom 1 loc atom 3 loc O1_B3_O1 109.5(15) 1 0 0 0 8 0 0 0 O1_B3_O2 110.0(9) 1 0 0 0 1 0 0 0 O1_B3_O6 109.4(9) 1 0 0 0 2 0-1 0 O1_B3_O2 110.0(9) 8 0 0 0 1 0 0 0 O1_B3_O6 109.4(9) 8 0 0 0 2 0-1 0 O2_B3_O6 108.4(14) 1 0 0 0 2 0-1 0