#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://cod.ibt.lt/cod/hkl/4/4300179.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4300179 _journal_name_full 'Inorganic Chemistry' _journal_year 2000 _publ_section_title ; Trimerization of NaC2N3 to Na3C6N9 in the Solid: Ab Initio Crystal Structure Determination of two Polymorphs of NaC2N3 and of Na3C6N9 from X-ray Powder Diffractometry ; loop_ _publ_author_name 'Barbara Juergens' 'Elisabeth Irran' 'Julius Schneider' 'Wolfgang Schnick' loop_ _pd_phase_id _pd_phase_block_id 1 PHASE_1 2 PHASE_2 _pd_instr_radiation_probe x-ray _diffrn_radiation_polarisn_ratio .5 _diffrn_radiation_wavelength 1.5405 _diffrn_radiation_type CuKa1 _pd_proc_ls_prof_R_factor "0.053" _pd_proc_ls_prof_wR_factor "0.072" _pd_proc_ls_prof_wR_expected "" _pd_proc_info_datetime "11:00:52 07-OCT-1999" _pd_calc_method "Rietveld Refinement" _pd_meas_2theta_range_min 3.0 _pd_meas_2theta_range_max 89.99 _pd_meas_2theta_range_inc .01 _pd_proc_2theta_range_min 2.97227 _pd_proc_2theta_range_max 89.96227 _pd_proc_2theta_range_inc .01 _pd_meas_number_of_points 8700 _pd_proc_number_of_points 8700 loop_ _pd_refln_index_h _pd_refln_index_k _pd_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 0 2 0 1 o 58.644 55.006 .00 4.73 1 1 0 1 o 9.968 10.960 180.00 1.09 1 2 0 1 o 52.464 50.095 .00 3.64 1 3 0 1 o 109.748 108.659 180.00 4.53 0 4 0 1 o 183.563 172.018 180.00 3.49 0 1 1 1 o 14.558 5.986 180.00 .46 1 1 1 2 o 349.030 295.998 180.00 .32 0 2 1 1 o 3684.380 3745.184 180.00 100.00 1 0 -1 1 o 143.782 162.325 .00 1.84 1 4 0 1 o 45.679 45.961 180.00 1.17 2 0 0 1 o 199.492 204.517 .00 2.67 1 1 -1 1 o 1511.967 1488.847 .00 38.17 2 1 0 1 o 2033.363 1970.884 180.00 52.69 1 0 1 1 o 677.028 524.385 180.00 7.91 1 1 1 1 o 1462.240 1408.709 180.00 33.17 1 2 -1 1 o 19.763 29.984 .00 .42 2 2 0 1 o 2446.360 2423.044 180.00 55.01 0 3 1 1 o 19.845 33.071 .00 .43 1 2 1 1 o .101 .375 180.00 .00 2 0 0 2 o 5442.526 6439.076 .00 2.59 1 3 -1 1 o 791.731 744.173 180.00 14.62 1 5 0 1 o 10.008 9.700 180.00 .17 2 3 0 1 o 831.080 790.610 180.00 15.59 1 3 1 1 o 488.828 470.779 .00 8.32 0 4 1 1 o 2409.114 2399.148 180.00 40.19 0 6 0 1 o 626.794 648.685 180.00 4.88 2 1 -1 1 o 578.032 581.303 .00 8.55 1 4 -1 1 o 678.927 660.822 .00 9.93 2 4 0 1 o 89.640 81.938 180.00 1.30 1 4 1 1 o 540.531 503.666 180.00 7.38 2 2 -1 1 o 3.998 4.101 180.00 .06 2 1 1 1 o 829.205 901.120 180.00 10.69 1 6 0 1 o 244.560 198.727 180.00 3.19 0 5 1 1 o 21.888 22.641 .00 .28 2 2 1 1 o 5.683 47.428 .00 .08 2 3 -1 1 o .015 .945 180.00 .00 1 5 -1 1 o 140.476 182.268 180.00 1.62 2 5 0 1 o 200.078 204.634 180.00 2.31 1 5 1 1 o 72.205 95.434 .00 .79 2 3 1 1 o -.154 5.482 .00 .00 3 1 0 1 o 608.103 626.535 .00 6.60 2 4 -1 1 o 185.545 195.016 180.00 1.84 3 2 0 1 o 208.743 239.844 .00 2.11 0 6 1 1 o 71.330 58.643 .00 .70 1 7 0 1 o 475.152 392.153 .00 4.55 2 2 0 2 o 4106.333 4147.820 .00 1.77 2 4 1 1 o 281.793 313.693 .00 2.53 1 6 -1 1 o 238.369 255.361 .00 2.16 3 3 0 1 o 26.393 28.654 180.00 .24 2 6 0 1 o 70.129 80.272 .00 .63 1 6 1 1 o 370.005 393.230 180.00 3.19 2 5 -1 1 o 1376.718 1408.598 180.00 11.38 3 0 -1 1 o 29.713 20.630 180.00 .12 3 1 -1 1 o 703.713 776.730 .00 5.64 0 8 0 1 o 73.669 61.796 180.00 .29 3 4 0 1 o 74.449 56.995 .00 .59 2 5 1 1 o 1150.238 1171.134 .00 8.70 0 7 1 1 o .011 .009 .00 .00 3 2 -1 1 o 651.732 659.950 180.00 4.90 3 0 1 1 o 2.272 2.288 180.00 .01 0 0 2 1 o 5167.446 4898.522 180.00 18.14 3 1 1 1 o 601.364 576.342 180.00 4.23 0 1 2 1 o 45.144 49.123 .00 .31 1 8 0 1 o 527.318 478.708 180.00 3.79 1 7 -1 1 o 36.121 40.708 .00 .26 3 3 -1 1 o 122.105 139.124 .00 .88 2 7 0 1 o 346.711 375.301 .00 2.45 1 7 1 1 o 65.892 64.971 180.00 .45 2 6 -1 1 o 364.285 346.805 180.00 2.44 3 2 1 1 o 691.110 703.191 .00 4.59 1 1 -2 1 o 99.485 90.842 .00 .67 0 2 2 1 o 56.913 52.122 180.00 .38 3 5 0 1 o 152.808 164.983 180.00 1.05 1 2 -2 1 o 89.577 99.038 180.00 .58 2 6 1 1 o 253.357 317.540 .00 1.58 3 1 1 2 o 63.951 83.806 180.00 .05 1 1 2 1 o .645 1.030 .00 .01 3 3 1 1 o 83.377 143.377 180.00 .55 0 3 2 1 o 6.349 7.550 .00 .04 3 4 -1 1 o 18.394 30.574 .00 .12 1 2 2 1 o 23.219 17.083 180.00 .14 1 3 -2 1 o 47.308 32.166 .00 .27 0 8 1 1 o 184.332 148.051 .00 1.09 2 2 2 2 o 3120.852 2902.381 .00 .55 3 4 1 1 o .055 .045 180.00 .00 0 4 2 1 o 84.525 73.361 .00 .47 2 7 -1 1 o 533.085 527.621 180.00 2.95 3 6 0 1 o 111.480 105.912 .00 .62 1 8 -1 1 o .116 .114 .00 .00 2 0 -2 1 o 94.337 89.967 180.00 .25 1 3 2 1 o .882 .865 .00 .00 4 0 0 1 o 7.136 7.471 180.00 .02 2 8 0 1 o 12.361 11.495 .00 .07 2 1 -2 1 o 348.105 331.569 .00 1.86 4 1 0 1 o 97.554 76.361 180.00 .52 3 5 -1 1 o 1.229 1.929 .00 .01 1 9 0 1 o .252 .223 .00 .00 1 8 1 1 o 10.194 9.280 180.00 .06 1 4 -2 1 o 8.062 5.165 .00 .04 2 2 -2 1 o 457.439 470.805 .00 2.33 2 7 1 1 o 261.702 288.907 .00 1.37 4 2 0 1 o 92.650 68.755 180.00 .48 1 4 2 1 o 1.599 2.218 180.00 .01 3 5 1 1 o .062 .048 .00 .00 0 5 2 1 o 12.362 11.117 180.00 .06 2 0 2 1 o 2.863 3.654 .00 .01 2 3 -2 1 o 263.383 284.577 .00 1.29 4 3 0 1 o 484.177 394.304 .00 2.35 2 1 2 1 o 499.731 607.796 .00 2.37 1 5 -2 1 o .002 .002 180.00 .00 3 6 -1 1 o 7.890 7.763 .00 .04 3 7 0 1 o 4.767 5.973 .00 .02 0 9 1 1 o .322 .184 180.00 .00 2 2 2 1 o 539.726 508.643 .00 2.44 4 1 -1 1 o 44.661 38.433 180.00 .21 2 8 -1 1 o 1.325 1.278 .00 .01 1 5 2 1 o 2.077 1.377 180.00 .01 0 10 0 1 o 293.264 248.270 .00 .67 2 4 -2 1 o 30.397 21.469 .00 .13 4 2 -1 1 o 118.680 91.048 180.00 .53 1 9 -1 1 o 65.594 49.346 .00 .29 4 4 0 1 o 201.395 152.003 .00 .90 2 3 2 1 o 358.249 309.724 .00 1.55 2 9 0 1 o 1106.247 868.636 .00 4.89 0 6 2 1 o 289.757 253.218 .00 1.24 1 9 1 1 o 76.519 67.764 180.00 .33 3 6 1 1 o 6.338 5.637 180.00 .03 2 8 1 1 o 11.752 10.475 180.00 .05 1 10 0 1 o 254.662 234.257 180.00 1.10 4 3 -1 1 o 96.957 102.072 .00 .40 1 6 -2 1 o 64.353 89.779 .00 .27 4 1 1 1 o 41.443 62.683 .00 .18 2 5 -2 1 o 91.431 92.441 .00 .37 2 4 2 1 o 6.763 7.155 .00 .03 3 7 -1 1 o 7.859 6.451 180.00 .03 3 1 -2 1 o 241.483 256.994 180.00 .97 4 5 0 1 o .216 .112 180.00 .00 4 2 1 1 o 53.087 56.008 .00 .22 4 0 0 2 o 1985.990 2134.262 .00 .19 1 6 2 1 o 32.291 29.098 .00 .13 3 8 0 1 o 2.197 2.392 .00 .01 4 4 -1 1 o 270.453 245.108 180.00 1.05 3 2 -2 1 o 156.302 166.111 180.00 .61 4 3 1 1 o 9.007 27.881 180.00 .04 0 10 1 1 o .749 .686 180.00 .00 2 9 -1 1 o 35.409 31.910 .00 .13 0 7 2 1 o 20.269 16.045 180.00 .07 3 7 1 1 o 35.772 23.231 .00 .14 3 3 -2 1 o .188 .732 .00 .00 2 5 2 1 o 55.288 47.471 .00 .20 1 7 -2 1 o 134.661 114.133 180.00 .49 2 6 -2 1 o 11.387 8.257 180.00 .04 1 10 -1 1 o 21.176 17.270 180.00 .08 2 9 1 1 o 36.751 31.674 180.00 .13 2 10 0 1 o 22.079 17.717 180.00 .08 4 6 0 1 o 729.132 589.899 .00 2.63 4 5 -1 1 o 94.545 80.983 .00 .34 4 4 1 1 o 174.909 162.701 .00 .62 1 10 1 1 o 50.358 46.179 .00 .18 3 1 2 1 o 180.985 139.252 180.00 .63 1 7 2 1 o 118.863 105.887 180.00 .41 3 4 -2 1 o 17.468 16.644 180.00 .06 3 8 -1 1 o 19.991 14.694 180.00 .07 1 11 0 1 o 561.658 387.038 180.00 1.93 3 2 2 1 o 17.868 25.235 180.00 .06 3 9 0 1 o 37.791 27.162 .00 .13 2 6 2 1 o 33.584 48.715 180.00 .11 0 8 2 1 o 11.599 27.170 .00 .04 3 3 2 1 o 8.496 14.638 .00 .03 4 5 1 1 o 59.006 77.629 180.00 .20 3 8 1 1 o 4.576 5.099 .00 .01 3 3 1 2 o 38.282 63.612 180.00 .01 2 7 -2 1 o 143.295 195.687 180.00 .47 4 6 -1 1 o 2.287 3.738 .00 .01 3 5 -2 1 o 28.150 40.430 .00 .10 1 8 -2 1 o 85.419 107.675 .00 .28 4 7 0 1 o 109.079 137.841 180.00 .35 5 1 0 1 o 6.328 8.221 .00 .02 2 10 -1 1 o 17.047 23.990 .00 .05 0 11 1 1 o .016 .035 .00 .00 5 2 0 1 o 87.807 67.164 180.00 .28 3 4 2 1 o 17.076 25.395 180.00 .05 1 8 2 1 o 123.347 224.141 .00 .39 4 2 0 2 o 1294.012 1621.518 .00 .38 2 10 1 1 o 20.658 28.964 180.00 .06 1 11 -1 1 o 1.829 1.926 .00 .01 3 9 -1 1 o .604 .565 .00 .00 2 11 0 1 o 13.711 16.709 .00 .04 2 7 2 1 o 67.883 91.898 180.00 .21 4 6 1 1 o 7.695 8.529 180.00 .02 5 3 0 1 o 112.414 108.744 180.00 .34 4 0 -2 1 o 17.555 16.994 .00 .03 1 11 1 1 o 5.334 8.652 180.00 .02 0 12 0 1 o 89.775 77.153 .00 .14 5 0 -1 1 o 346.591 431.264 .00 .52 3 6 -2 1 o 10.269 10.829 180.00 .03 4 1 -2 1 o 14.465 15.906 .00 .04 5 1 -1 1 o 34.820 29.884 .00 .10 4 7 -1 1 o 63.007 78.911 .00 .19 4 2 -2 1 o 31.928 62.062 .00 .10 3 5 2 1 o 35.875 73.560 .00 .11 2 8 -2 1 o .703 1.358 180.00 .00 3 10 0 1 o 5.266 2.391 180.00 .02 5 2 -1 1 o 1.052 .885 180.00 .00 0 9 2 1 o 2.681 4.371 180.00 .01 3 9 1 1 o .742 1.898 .00 .00 1 12 0 1 o .554 .410 .00 .00 4 8 0 1 o 114.273 101.637 .00 .33 5 4 0 1 o 114.272 126.869 180.00 .34 1 9 -2 1 o .028 .022 .00 .00 4 3 -2 1 o 117.937 121.921 180.00 .33 5 3 -1 1 o 20.771 15.283 .00 .06 0 1 3 1 o 6.009 4.950 .00 .02 4 7 1 1 o 132.366 129.336 180.00 .37 1 0 -3 1 o 1.224 1.604 .00 .00 5 0 1 1 o 506.351 523.878 180.00 .70 1 1 -3 1 o 65.420 56.358 180.00 .17 1 9 2 1 o .202 .167 180.00 .00 5 1 1 1 o 14.960 11.665 180.00 .04 2 11 -1 1 o 199.114 198.032 .00 .55 0 2 3 1 o 368.728 338.356 .00 .99 3 7 -2 1 o 5.455 4.817 180.00 .01 2 8 2 1 o 6.706 5.755 180.00 .02 3 6 2 1 o 64.264 65.119 180.00 .17 5 5 0 1 o 49.714 33.665 180.00 .13 1 2 -3 1 o 8.897 4.983 180.00 .02 5 2 1 1 o .000 .003 180.00 .00 4 4 -2 1 o 85.292 76.195 180.00 .23 5 4 -1 1 o 5.232 5.519 .00 .01 0 12 1 1 o 6.993 7.143 .00 .02 2 11 1 1 o 108.120 100.396 180.00 .29 3 10 -1 1 o 1.638 1.539 .00 .00 4 8 -1 1 o 444.939 410.287 .00 1.20 1 0 3 1 o 57.642 38.357 .00 .07 0 3 3 1 o 33.143 21.950 180.00 .09 4 0 2 1 o 9.964 4.357 .00 .01 1 1 3 1 o 78.932 66.610 .00 .20 4 1 2 1 o 36.373 23.021 .00 .09 1 3 -3 1 o 141.935 116.063 .00 .37 5 3 1 1 o 22.046 13.868 180.00 .06 1 12 -1 1 o 102.901 59.789 180.00 .27 2 9 -2 1 o 571.413 520.267 180.00 1.49 2 12 0 1 o 81.403 42.864 180.00 .21 1 2 3 1 o 2.948 2.070 180.00 .01 1 12 1 1 o 92.944 88.437 .00 .25 4 2 2 1 o 8.873 6.391 .00 .02 4 9 0 1 o 110.834 73.382 180.00 .29 3 10 1 1 o .277 .206 180.00 .00 0 10 2 1 o 140.806 103.131 180.00 .36 4 2 2 2 o 1472.135 1259.821 .00 .36 2 1 -3 1 o 48.598 56.210 180.00 .13 4 5 -2 1 o 16.142 11.945 .00 .04 0 4 3 1 o 228.860 280.920 .00 .59 3 11 0 1 o 6.351 4.604 180.00 .01 5 5 -1 1 o 49.415 35.460 180.00 .13 5 6 0 1 o .741 .547 .00 .00 4 8 1 1 o 362.901 365.211 180.00 .94 1 10 -2 1 o 41.721 49.065 .00 .11 4 3 2 1 o 140.415 170.142 180.00 .36 3 7 2 1 o -.001 .003 180.00 .00 1 4 -3 1 o 47.503 80.031 180.00 .12 1 3 3 1 o 16.835 29.228 180.00 .04 5 4 1 1 o .948 1.169 180.00 .00 2 2 -3 1 o .000 .000 .00 .00 3 8 -2 1 o .328 .466 180.00 .00 2 9 2 1 o 136.366 201.847 180.00 .35 1 13 0 1 o 47.803 55.556 .00 .12 1 10 2 1 o 87.808 123.694 .00 .23 2 3 -3 1 o .137 .111 .00 .00 4 4 2 1 o 70.515 57.874 180.00 .17 1 4 3 1 o 55.443 45.289 .00 .14 0 5 3 1 o 30.581 23.707 180.00 .07 4 9 -1 1 o 2.504 1.617 .00 .01 2 12 -1 1 o 269.305 199.672 180.00 .66 4 6 -2 1 o 291.691 278.894 180.00 .72 1 5 -3 1 o 55.411 26.720 .00 .13 5 6 -1 1 o 26.757 20.823 180.00 .07 5 5 1 1 o 25.330 25.256 .00 .06 3 11 -1 1 o 20.902 12.323 .00 .05 5 7 0 1 o .034 .032 180.00 .00 2 1 3 1 o 86.566 162.920 .00 .22 2 12 1 1 o 254.499 196.435 .00 .61 2 4 -3 1 o 3.287 9.164 .00 .01 2 10 -2 1 o 1.126 1.654 .00 .00 0 13 1 1 o 2.685 3.745 180.00 .01 4 10 0 1 o 169.887 142.116 180.00 .42 _reflns_number_observed 286 _reflns_limit_h_min 0 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 13 _reflns_limit_l_min -3 _reflns_limit_l_max 3 _reflns_d_resolution_high 1.090 _reflns_d_resolution_low 7.473 #===END