data_Search_Unit_Cell_Result_1 _audit_creation_date '2/4/2013 10:51:26' _audit_creation_method 'Generated by HighScore Plus 3.0.5' loop_ _symmetry_equiv_pos_as_xyz 'X, Y, Z' '-X+1/2, Y+1/2, -Z+1/2' '-X, -Y, -Z' 'X+1/2, -Y+1/2, Z+1/2' _xact_pref_orient_vector_h 0.00000000 _xact_pref_orient_vector_k 0.00000000 _xact_pref_orient_vector_l 1.00000000 _xact_pref_orient_param 1.000000 _xact_scale_factor 0.000100 _xact_cagliotti_U 0.000000 _xact_cagliotti_V 0.000000 _xact_cagliotti_W 0.010000 _xact_shape_param_1 0.600000 _xact_shape_param_2 0.000000 _xact_shape_param_3 0.000000 _xact_asym_param_1 0.000000 _xact_asym_param_2 0.000000 _cell_length_a 5.261(3) _cell_length_b 14.053(5) _cell_length_c 12.185(6) _cell_angle_alpha 90 _cell_angle_beta 96.912(8) _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 data_C8H20Cu1N10O8_bis (1-amidino-2-ethylisourea) copper(II) nitrate_p_01 _diffrn_source_target Cu _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.540598 _diffrn_radiation_type 'Cu K\a~1+2~' loop_ _pd_peak_id _pd_peak_2theta_centroid _pd_peak_d_spacing _pd_peak_pk_height _pd_peak_width_2theta PK1 9.615 9.191 20653.6 0.1171 PK2 12.747 6.939 1261.4 0.1004 PK3 14.561 6.079 3416.0 0.1338 PK4 17.620 5.030 508.2 0.1171 PK5 18.070 4.905 825.7 0.1338 PK6 19.318 4.591 3195.7 0.1673 PK7 20.282 4.375 14939.9 0.1338 PK8 21.719 4.089 1080.4 0.1004 PK9 21.992 4.039 3380.9 0.1338 PK10 23.071 3.852 3418.6 0.1171 PK11 24.000 3.705 1238.1 0.1338 PK12 24.609 3.615 3904.0 0.1338 PK13 25.320 3.515 3787.6 0.1171 PK14 25.713 3.462 1363.8 0.1171 PK15 26.213 3.397 48151.0 0.1673 PK16 26.985 3.301 2432.4 0.1171 PK17 28.466 3.133 2155.6 0.1506 PK18 29.536 3.022 621.1 0.1338 PK19 30.207 2.956 2772.9 0.1338 PK20 30.567 2.922 2431.6 0.1171 PK21 32.018 2.793 275.9 0.0202 PK22 32.212 2.777 2827.2 0.1506 PK23 32.701 2.736 1515.9 0.1171 PK24 32.987 2.713 5433.1 0.1673 PK25 33.506 2.672 659.4 0.0900 PK26 34.799 2.576 1171.2 0.1338 PK27 35.186 2.549 656.9 0.1506 PK28 36.322 2.471 1624.0 0.1171 PK29 36.602 2.453 3628.3 0.1338 PK30 36.792 2.441 2112.3 0.1171 PK31 37.747 2.381 1551.1 0.1338 PK32 38.025 2.365 670.5 0.0669 PK33 38.299 2.348 2144.2 0.1338 PK34 39.145 2.299 2593.6 0.1338 PK35 39.389 2.286 1016.7 0.1004 PK36 41.014 2.199 654.1 0.1004 PK37 41.275 2.186 1814.6 0.1506 PK38 42.020 2.149 882.6 0.1338 PK39 42.559 2.123 957.2 0.1338 PK40 43.044 2.100 3109.1 0.2019 PK41 43.321 2.087 1586.2 0.1004 PK42 43.943 2.059 1442.5 0.1004 PK43 44.934 2.016 717.6 0.2342 PK44 45.789 1.980 1182.3 0.1004 PK45 46.855 1.937 817.4 0.1673 PK46 47.191 1.924 1578.5 0.1338 PK47 48.603 1.872 450.8 0.1171 PK48 49.187 1.851 1517.2 0.1506 PK49 50.345 1.811 838.7 0.1338 PK50 50.612 1.802 1754.5 0.1632 PK51 50.870 1.794 1318.7 0.1673 PK52 52.044 1.756 1476.9 0.1338 PK53 52.920 1.729 637.4 0.1338 PK54 53.432 1.713 1086.0 0.1338 PK55 53.987 1.697 1788.5 0.1506 PK56 54.843 1.673 963.4 0.1338 PK57 55.686 1.649 1334.6 0.1506 PK58 56.629 1.624 1025.0 0.1673 PK59 58.116 1.586 1520.7 0.4015 PK60 58.838 1.568 12949.1 0.7660 PK61 59.178 1.560 1749.9 0.2007 PK62 60.615 1.526 1801.6 0.1632 PK63 60.933 1.519 1222.5 0.1338 PK64 61.968 1.496 929.4 0.2676 PK65 62.740 1.480 782.4 0.2007 PK66 63.853 1.457 414.6 0.1338 PK67 64.492 1.444 956.8 0.1632 PK68 64.637 1.441 617.5 0.1338 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_phase_id _refln_observed_status _refln_F_squared_calc _refln_F_squared_meas _refln_phase_calc _pd_refln_i100_meas _pd_refln_peak_id 0 1 -1 PH00 o 0.000 0.000 90.00 42.89 PK1 0 2 0 PH00 o 0.000 0.000 90.00 2.62 PK2 0 2 1 PH00 o 0.000 0.000 90.00 7.09 PK3 1 0 -1 PH00 o 0.000 0.000 90.00 1.06 PK4 1 1 0 PH00 o 0.000 0.000 90.00 1.71 PK5 1 0 1 PH00 o 0.000 0.000 90.00 6.64 PK6 1 1 1 PH00 o 0.000 0.000 90.00 31.03 PK7 1 2 -1 PH00 o 0.000 0.000 90.00 2.24 PK8 1 1 -2 PH00 o 0.000 0.000 90.00 7.02 PK9 1 2 1 PH00 o 0.000 0.000 90.00 7.10 PK10 0 3 -2 PH00 o 0.000 0.000 90.00 2.57 PK11 1 2 -2 PH00 o 0.000 0.000 90.00 8.11 PK12 0 4 0 PH00 o 0.000 0.000 90.00 7.87 PK13 1 3 0 PH00 o 0.000 0.000 90.00 2.83 PK14 1 0 -3 PH00 o 0.000 0.000 90.00 100.00 PK15 1 1 -3 PH00 o 0.000 0.000 90.00 5.05 PK16 1 3 -2 PH00 o 0.000 0.000 90.00 4.48 PK17 1 0 3 PH00 o 0.000 0.000 90.00 1.29 PK18 0 1 4 PH00 o 0.000 0.000 90.00 5.76 PK19 1 3 2 PH00 o 0.000 0.000 90.00 5.05 PK20 1 4 1 PH00 o 0.000 0.000 90.00 0.57 PK21 0 2 4 PH00 o 0.000 0.000 90.00 5.87 PK22 0 5 -1 PH00 o 0.000 0.000 90.00 3.15 PK23 1 1 -4 PH00 o 0.000 0.000 90.00 11.28 PK24 0 4 -3 PH00 o 0.000 0.000 90.00 1.37 PK25 2 1 -1 PH00 o 0.000 0.000 90.00 2.43 PK26 0 5 -2 PH00 o 0.000 0.000 90.00 1.36 PK27 2 1 -2 PH00 o 0.000 0.000 90.00 3.37 PK28 2 1 1 PH00 o 0.000 0.000 90.00 7.54 PK29 1 4 -3 PH00 o 0.000 0.000 90.00 4.39 PK30 1 3 -4 PH00 o 0.000 0.000 90.00 3.22 PK31 2 2 -2 PH00 o 0.000 0.000 90.00 1.39 PK32 2 2 1 PH00 o 0.000 0.000 90.00 4.45 PK33 0 6 1 PH00 o 0.000 0.000 90.00 5.39 PK34 2 3 -1 PH00 o 0.000 0.000 90.00 2.11 PK35 1 3 4 PH00 o 0.000 0.000 90.00 1.36 PK36 2 2 2 PH00 o 0.000 0.000 90.00 3.77 PK37 0 3 -5 PH00 o 0.000 0.000 90.00 1.83 PK38 1 6 -1 PH00 o 0.000 0.000 90.00 1.99 PK39 2 4 -1 PH00 o 0.000 0.000 90.00 6.46 PK40 1 6 1 PH00 o 0.000 0.000 90.00 3.29 PK41 0 5 4 PH00 o 0.000 0.000 90.00 3.00 PK42 0 0 6 PH00 o 0.000 0.000 90.00 1.49 PK43 0 7 1 PH00 o 0.000 0.000 90.00 2.46 PK44 0 2 -6 PH00 o 0.000 0.000 90.00 1.70 PK45 2 4 2 PH00 o 0.000 0.000 90.00 3.28 PK46 2 5 -2 PH00 o 0.000 0.000 90.00 0.94 PK47 1 6 3 PH00 o 0.000 0.000 90.00 3.15 PK48 1 7 -2 PH00 o 0.000 0.000 90.00 1.74 PK49 1 4 5 PH00 o 0.000 0.000 90.00 3.64 PK50 1 1 6 PH00 o 0.000 0.000 90.00 2.74 PK51 0 8 0 PH00 o 0.000 0.000 90.00 3.07 PK52 1 7 -3 PH00 o 0.000 0.000 90.00 1.32 PK53 1 4 -6 PH00 o 0.000 0.000 90.00 2.26 PK54 2 0 -6 PH00 o 0.000 0.000 90.00 3.71 PK55 0 7 -4 PH00 o 0.000 0.000 90.00 2.00 PK56 2 6 -3 PH00 o 0.000 0.000 90.00 2.77 PK57 1 7 -4 PH00 o 0.000 0.000 90.00 2.13 PK58 1 0 7 PH00 o 0.000 0.000 90.00 3.16 PK59 2 7 -2 PH00 o 0.000 0.000 90.00 26.89 PK60 3 4 0 PH00 o 0.000 0.000 90.00 3.63 PK61 3 4 1 PH00 o 0.000 0.000 90.00 3.74 PK62 2 1 -7 PH00 o 0.000 0.000 90.00 2.54 PK63 1 9 0 PH00 o 0.000 0.000 90.00 1.93 PK64 3 5 0 PH00 o 0.000 0.000 90.00 1.62 PK65 3 3 3 PH00 o 0.000 0.000 90.00 0.86 PK66 1 4 7 PH00 o 0.000 0.000 90.00 1.99 PK67 1 9 2 PH00 o 0.000 0.000 90.00 1.28 PK68 _reflns_number_observed 68 _reflns_limit_h_min 0 _reflns_limit_h_max 3 _reflns_limit_k_min 0 _reflns_limit_k_max 9 _reflns_limit_l_min -7 _reflns_limit_l_max 7 _reflns_d_resolution_high 1.441 _reflns_d_resolution_low 9.191 _pd_meas_datetime_initiated '24/5/2011 17:39:15' _pd_instr_cons_illum_flag yes _pd_instr_var_illum_len 20.000 _pd_meas_2theta_range_min 4.00835563 _pd_meas_2theta_range_max 69.96835563 _pd_meas_2theta_range_inc 0.01700000 _pd_proc_2theta_range_min 4.00835563 _pd_proc_2theta_range_max 69.96835563 _pd_proc_2theta_range_inc 0.01700000 loop_ _pd_meas_intensity_total _pd_proc_intensity_bgk_calc _pd_calc_intensity_total 62987.1192 62987.1192 62987.1192 60325.8395 62084.9020 62084.9020 57188.0739 61182.6848 61182.6848 53974.6136 60280.4675 60280.4675 50168.1666 59378.2503 59378.2503 46766.1453 58476.0331 58476.0331 43399.3280 57573.8159 57573.8159 40585.0258 56671.5987 56671.5987 37211.8557 55769.3814 55769.3814 34165.8615 54867.1642 54867.1642 31173.9073 53964.9470 53964.9470 28352.6043 53062.7298 53062.7298 25410.0002 52160.5126 52160.5126 22433.3245 51258.2954 51258.2954 19941.5744 50356.0781 50356.0781 17264.5755 49453.8609 49453.8609 14293.2597 48551.6437 48551.6437 11820.9715 47649.4265 47649.4265 9486.0474 46747.2093 46747.2093 7664.6359 45844.9920 45844.9920 6556.7223 44942.7748 44942.7748 6143.8026 44040.5576 44040.5576 5984.4819 43138.3404 43138.3404 5908.4879 42236.1232 42236.1232 5956.5277 41333.9060 41333.9060 6022.6640 40431.6887 40431.6887 5894.1257 39529.4715 39529.4715 5787.8750 38627.2543 38627.2543 5822.2004 37725.0371 37725.0371 5767.3418 36822.8199 36822.8199 5677.1630 35920.6026 35920.6026 5624.0909 35018.3854 35018.3854 5627.4783 34116.1682 34116.1682 5582.8975 33213.9510 33213.9510 5517.9792 32311.7338 32311.7338 5572.6675 31409.5165 31409.5165 5464.2229 30507.2993 30507.2993 5422.3163 29605.0821 29605.0821 5413.5576 28702.8649 28702.8649 5332.3452 27800.6477 27800.6477 5210.7850 26898.4305 26898.4305 5167.1768 25996.2132 25996.2132 5042.6477 25093.9960 25093.9960 5049.5019 24191.7788 24191.7788 4991.2277 23289.5616 23289.5616 4924.2474 22387.3444 22387.3444 4970.8237 21485.1271 21485.1271 4854.4561 20582.9099 20582.9099 4854.5566 19680.6927 19680.6927 4719.6289 18778.4755 18778.4755 4769.1662 17876.2583 17876.2583 4512.2585 16974.0411 16974.0411 4573.9379 16071.8238 16071.8238 4456.8098 15169.6066 15169.6066 4470.1996 14267.3894 14267.3894 4485.3127 13365.1722 13365.1722 4448.2746 12462.9550 12462.9550 4431.2517 11560.7377 11560.7377 4421.7092 10658.5205 10658.5205 4282.6263 9756.3033 9756.3033 4410.7918 8854.0861 8854.0861 4300.5330 7951.8689 7951.8689 4319.9831 7049.6517 7049.6517 4423.7434 6147.4344 6147.4344 4404.1930 5245.2172 5245.2172 4267.6684 4343.0000 4343.0000 4323.1631 4341.7077 4341.7077 4389.6898 4340.4154 4340.4154 4262.6491 4339.1231 4339.1231 4349.8755 4337.8308 4337.8308 4418.1537 4336.5385 4336.5385 4309.8346 4335.2462 4335.2462 4297.0566 4333.9538 4333.9538 4285.5218 4332.6615 4332.6615 4299.8141 4331.3692 4331.3692 4335.1750 4330.0769 4330.0769 4248.5320 4328.7846 4328.7846 4285.9196 4327.4923 4327.4923 4277.8493 4326.2000 4326.2000 4242.5249 4324.9077 4324.9077 4243.5787 4323.6154 4323.6154 4237.5549 4322.3231 4322.3231 4306.6769 4321.0308 4321.0308 4302.9873 4319.7385 4319.7385 4216.0533 4318.4462 4318.4462 4167.5594 4317.1538 4317.1538 4244.4780 4315.8615 4315.8615 4248.2966 4314.5692 4314.5692 4262.8892 4313.2769 4313.2769 4288.0664 4311.9846 4311.9846 4319.7363 4310.6923 4310.6923 4262.4424 4309.4000 4309.4000 4238.1711 4308.1077 4308.1077 4178.7730 4306.8154 4306.8154 4103.4059 4305.5231 4305.5231 4214.5862 4304.2308 4304.2308 4246.4414 4302.9385 4302.9385 4240.1753 4301.6462 4301.6462 4246.0085 4300.3538 4300.3538 4275.8491 4299.0615 4299.0615 4244.3424 4297.7692 4297.7692 4204.9119 4296.4769 4296.4769 4211.4927 4295.1846 4295.1846 4176.2484 4293.8923 4293.8923 4259.7159 4292.6000 4292.6000 4262.8409 4291.3077 4291.3077 4243.8744 4290.0154 4290.0154 4216.3962 4288.7231 4288.7231 4205.0806 4287.4308 4287.4308 4200.4754 4286.1385 4286.1385 4195.5057 4284.8462 4284.8462 4139.9393 4283.5538 4283.5538 4208.8810 4282.2615 4282.2615 4264.4845 4280.9692 4280.9692 4121.5600 4279.6769 4279.6769 4270.9704 4278.3846 4278.3846 4034.4679 4277.0923 4277.0923 4145.6597 4275.8000 4275.8000 4268.8311 4274.5077 4274.5077 4195.2191 4273.2154 4273.2154 4270.7661 4271.9231 4271.9231 4127.6941 4270.6308 4270.6308 4235.1925 4269.3385 4269.3385 4155.2598 4268.0462 4268.0462 4162.8689 4266.7538 4266.7538 4166.7087 4265.4615 4265.4615 4203.8939 4264.1692 4264.1692 4145.5080 4262.8769 4262.8769 4277.5088 4261.5846 4261.5846 4272.1513 4260.2923 4260.2923 4207.8962 4259.0000 4259.0000 4277.0964 4265.0308 4265.0308 4272.7635 4271.0615 4271.0615 4276.8398 4277.0923 4277.0923 4259.6636 4283.1231 4283.1231 4163.3640 4289.1538 4289.1538 4154.0527 4295.1846 4295.1846 4189.9293 4301.2154 4301.2154 4215.2477 4307.2462 4307.2462 4215.6785 4313.2769 4313.2769 4282.6392 4319.3077 4319.3077 4345.9871 4325.3385 4325.3385 4342.7661 4331.3692 4331.3692 4306.3559 4337.4000 4337.4000 4319.5840 4343.4308 4343.4308 4349.2848 4349.4615 4349.4615 4290.8916 4355.4923 4355.4923 4301.6081 4361.5231 4361.5231 4333.4104 4367.5538 4367.5538 4324.4548 4373.5846 4373.5846 4355.4075 4379.6154 4379.6154 4407.8905 4385.6462 4385.6462 4346.3504 4391.6769 4391.6769 4430.8525 4397.7077 4397.7077 4411.1812 4403.7385 4403.7385 4339.2774 4409.7692 4409.7692 4284.8989 4415.8000 4415.8000 4323.7291 4421.8308 4421.8308 4421.4563 4427.8615 4427.8615 4407.0427 4433.8923 4433.8923 4396.8309 4439.9231 4439.9231 4434.7482 4445.9538 4445.9538 4502.5346 4451.9846 4451.9846 4413.3456 4458.0154 4458.0154 4304.1554 4464.0462 4464.0462 4423.9886 4470.0769 4470.0769 4353.3874 4476.1077 4476.1077 4390.3600 4482.1385 4482.1385 4488.1761 4488.1692 4488.1692 4536.6459 4494.2000 4494.2000 4538.1347 4500.2308 4500.2308 4413.9260 4506.2615 4506.2615 4429.3877 4512.2923 4512.2923 4381.4207 4518.3231 4518.3231 4497.9460 4524.3538 4524.3538 4486.9952 4530.3846 4530.3846 4445.0089 4536.4154 4536.4154 4439.1371 4542.4462 4542.4462 4352.6062 4548.4769 4548.4769 4468.2055 4554.5077 4554.5077 4559.1011 4560.5385 4560.5385 4486.3727 4566.5692 4566.5692 4502.8220 4572.6000 4572.6000 4621.9639 4578.6308 4578.6308 4592.7709 4584.6615 4584.6615 4540.8702 4590.6923 4590.6923 4479.4631 4596.7231 4596.7231 4510.1882 4602.7538 4602.7538 4604.3725 4608.7846 4608.7846 4523.2951 4614.8154 4614.8154 4706.2444 4620.8462 4620.8462 4658.2074 4626.8769 4626.8769 4632.2780 4632.9077 4632.9077 4683.5924 4638.9385 4638.9385 4623.8792 4644.9692 4644.9692 4608.5600 4651.0000 4651.4691 4675.6070 4658.9096 4658.9096 4720.9615 4666.8192 4666.8192 4617.0203 4674.7288 4674.7288 4568.4525 4682.6385 4682.6385 4632.5428 4690.5481 4690.5481 4654.2100 4698.4577 4698.4577 4708.0363 4706.3673 4706.3673 4734.6714 4714.2769 4714.2769 4773.9158 4722.1865 4722.1865 4798.0370 4730.0962 4730.0962 4693.2822 4738.0058 4738.0058 4647.5740 4745.9154 4745.9154 4778.9466 4753.8250 4753.8250 4862.2318 4761.7346 4761.7346 4898.8233 4769.6442 4769.6442 4854.8055 4777.5538 4777.5538 4746.7571 4785.4635 4785.4635 4678.7227 4793.3731 4793.3731 4804.7507 4801.2827 4801.2827 4817.4117 4809.1923 4809.1923 4869.7415 4817.1019 4817.1019 4833.0739 4825.0115 4825.0115 4798.2123 4832.9212 4832.9212 4891.9842 4840.8308 4840.8308 4912.6013 4848.7404 4848.7404 4932.2871 4856.6500 4856.6500 5017.2309 4864.5596 4864.5596 4888.0145 4872.4692 4872.4692 4984.8370 4880.3789 4880.3789 4880.5385 4888.2885 4888.2885 4927.4378 4896.1981 4896.1981 5018.8370 4904.1077 4904.1077 4995.8096 4912.0173 4912.0173 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