#------------------------------------------------------------------------------ #$Date: 2012-02-24 10:01:01 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34320 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/30/01/4300181.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_4300181 _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 .97 _diffrn_radiation_wavelength .70926 _diffrn_radiation_type MoKa1 _pd_proc_ls_prof_R_factor "0.034" _pd_proc_ls_prof_wR_factor "0.044" _pd_proc_ls_prof_wR_expected "" _pd_proc_info_datetime "10:01:33 07-OCT-1999" _pd_calc_method "Rietveld Refinement" _pd_meas_2theta_range_min 5.0 _pd_meas_2theta_range_max 34.96 _pd_meas_2theta_range_inc .02 _pd_proc_2theta_range_min 4.95422 _pd_proc_2theta_range_max 34.91422 _pd_proc_2theta_range_inc .02 _pd_meas_number_of_points 1499 _pd_proc_number_of_points 1499 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 17.153 17.244 .00 1.72 1 1 0 1 o 24.954 3.806 180.00 3.14 1 2 0 1 o 69.870 50.995 .00 6.00 1 3 0 1 o 167.626 98.277 180.00 9.24 0 4 0 1 o 162.279 130.062 180.00 4.03 2 0 0 1 o 264.972 258.386 .00 4.93 0 2 1 1 o 3424.320 3356.457 180.00 100.00 1 4 0 1 o 44.760 44.515 180.00 1.63 1 1 1 2 o 302.202 297.935 180.00 .11 2 1 0 1 o 2099.225 2110.616 180.00 74.94 1 0 1 1 o 396.312 419.624 180.00 10.96 1 1 1 1 o 1822.395 1765.620 180.00 97.92 2 2 0 1 o 2535.774 2500.137 180.00 79.68 1 2 1 1 o 5.343 4.964 180.00 .26 2 0 0 2 o 7126.169 6466.787 .00 1.47 2 3 0 1 o 502.950 625.665 180.00 13.29 1 5 0 1 o 11.610 14.621 180.00 .30 1 3 1 1 o 467.574 520.826 .00 19.93 0 4 1 1 o 1924.736 2087.704 180.00 39.18 0 6 0 1 o 115.475 377.214 180.00 1.30 2 4 0 1 o 68.442 85.604 180.00 1.46 1 4 1 1 o 417.631 500.550 180.00 15.01 2 1 1 1 o 647.033 643.011 180.00 22.83 1 6 0 1 o 63.688 166.420 180.00 1.23 2 2 1 1 o -.198 21.412 .00 .00 2 5 0 1 o 44.258 174.354 180.00 .78 2 3 1 1 o .242 .847 .00 .01 1 5 1 1 o 37.719 121.362 .00 1.14 3 1 0 1 o 519.908 444.128 .00 8.54 3 2 0 1 o 118.232 97.439 .00 1.83 0 6 1 1 o 9.795 10.127 .00 .13 1 7 0 1 o 189.954 236.245 .00 2.80 2 4 1 1 o 200.162 250.281 .00 5.31 3 3 0 1 o 14.694 15.284 180.00 .21 2 6 0 1 o 46.244 68.989 .00 .65 2 2 0 2 o 3148.625 4175.572 .00 .66 1 6 1 1 o 153.017 229.723 180.00 3.84 2 5 1 1 o 900.819 970.301 .00 20.87 3 4 0 1 o 12.852 14.000 .00 .16 0 8 0 1 o 59.688 71.581 180.00 .37 3 0 1 1 o 33.964 38.393 180.00 .38 3 1 1 1 o 563.339 574.508 180.00 12.60 3 2 1 1 o 830.133 722.457 .00 17.79 0 0 2 1 o 5496.763 4809.789 180.00 23.72 1 8 0 1 o 404.497 326.863 180.00 4.68 2 7 0 1 o 413.050 296.643 .00 4.71 1 7 1 1 o 69.417 33.248 180.00 1.44 3 5 0 1 o 167.101 64.885 180.00 1.85 0 2 2 1 o 33.127 13.540 180.00 .28 3 3 1 1 o 78.491 51.063 180.00 1.59 2 6 1 1 o 333.810 297.022 .00 6.67 1 1 2 1 o 5.811 3.708 .00 .10 1 2 2 1 o 52.398 9.274 180.00 .83 3 1 1 2 o 75.779 84.381 180.00 .02 3 4 1 1 o 5.764 1.525 .00 .11 0 8 1 1 o 141.306 50.657 .00 1.31 1 3 2 1 o 15.148 15.491 .00 .23 3 6 0 1 o 178.357 154.670 .00 1.71 4 0 0 1 o 2.191 1.114 .00 .01 0 4 2 1 o 21.257 10.384 .00 .16 2 8 0 1 o .288 .195 .00 .00 4 1 0 1 o 157.820 178.153 180.00 1.47 2 2 2 2 o 3150.689 2926.916 .00 .29 1 9 0 1 o 5.166 7.300 .00 .05 1 8 1 1 o 6.005 7.714 180.00 .11 2 7 1 1 o 273.187 280.518 .00 4.73 4 2 0 1 o 33.216 22.356 180.00 .30 3 5 1 1 o .351 .338 180.00 .01 2 0 2 1 o 31.442 29.609 180.00 .22 1 4 2 1 o 16.167 14.490 .00 .23 2 1 2 1 o 479.935 447.507 .00 6.74 4 3 0 1 o 314.334 294.904 .00 2.70 2 2 2 1 o 598.475 595.611 .00 8.19 3 7 0 1 o 17.474 5.060 .00 .14 2 3 2 1 o 248.889 128.656 .00 3.28 1 5 2 1 o 6.150 3.321 .00 .08 0 10 0 1 o 126.246 64.725 .00 .51 4 4 0 1 o 219.480 157.881 .00 1.76 3 6 1 1 o 23.772 18.212 .00 .36 2 9 0 1 o 593.261 500.736 .00 4.69 2 8 1 1 o 4.222 3.498 .00 .06 4 1 1 1 o 19.788 15.616 .00 .30 1 9 1 1 o 25.801 15.945 180.00 .38 0 6 2 1 o 141.387 97.113 .00 .89 1 10 0 1 o 316.125 268.409 180.00 2.42 4 2 1 1 o 37.318 32.341 .00 .54 2 4 2 1 o 24.556 20.016 .00 .31 4 5 0 1 o 12.260 9.227 180.00 .09 1 6 2 1 o 42.754 56.834 .00 .52 4 3 1 1 o 27.212 48.483 180.00 .38 3 8 0 1 o 84.813 115.468 .00 .61 3 7 1 1 o 10.024 3.952 180.00 .13 4 0 0 2 o 1163.350 2155.433 .00 .06 2 5 2 1 o 69.483 46.536 .00 .81 0 10 1 1 o 47.226 38.058 180.00 .31 3 1 2 1 o 118.046 95.465 180.00 1.36 4 4 1 1 o 126.888 95.146 .00 1.67 2 9 1 1 o 56.974 53.557 180.00 .74 3 2 2 1 o 24.400 22.538 180.00 .28 4 6 0 1 o 535.646 485.966 .00 3.60 2 10 0 1 o 16.254 17.162 180.00 .11 1 10 1 1 o 7.810 9.473 .00 .10 1 7 2 1 o 33.512 37.593 180.00 .37 3 3 2 1 o .448 1.843 .00 .00 2 6 2 1 o 3.557 7.176 180.00 .04 1 11 0 1 o 149.284 220.401 180.00 .96 4 5 1 1 o 27.217 28.618 180.00 .33 3 9 0 1 o .026 .107 .00 .00 3 8 1 1 o -.007 6.451 .00 .00 3 4 2 1 o 2.924 5.800 180.00 .03 0 8 2 1 o 9.948 13.674 .00 .05 5 1 0 1 o 5.455 7.075 180.00 .03 4 7 0 1 o 38.334 65.220 180.00 .23 3 3 1 2 o 30.195 63.757 180.00 .01 5 2 0 1 o 49.219 17.857 180.00 .29 4 6 1 1 o 27.060 27.126 180.00 .31 1 8 2 1 o 84.981 87.142 .00 .86 2 10 1 1 o 1.077 1.158 180.00 .01 2 7 2 1 o 80.309 95.225 180.00 .81 5 3 0 1 o 58.900 75.924 180.00 .34 3 5 2 1 o 3.620 5.656 .00 .04 2 11 0 1 o -.107 15.357 .00 .00 4 2 0 2 o 1587.321 1639.773 .00 .27 1 11 1 1 o .014 4.728 .00 .00 0 12 0 1 o -.721 79.851 .00 .00 3 9 1 1 o .131 5.940 180.00 .00 3 10 0 1 o .004 .165 .00 .00 5 4 0 1 o 70.983 79.973 180.00 .39 4 8 0 1 o 35.329 36.768 .00 .19 1 12 0 1 o 4.232 5.456 180.00 .02 5 0 1 1 o 341.777 448.541 180.00 1.80 5 1 1 1 o .002 .002 180.00 .00 4 7 1 1 o 24.585 23.984 180.00 .26 3 6 2 1 o 32.796 57.286 180.00 .31 5 2 1 1 o 3.006 5.623 .00 .03 4 0 2 1 o 2.002 3.696 180.00 .01 2 8 2 1 o .027 .107 180.00 .00 4 1 2 1 o 3.385 77.961 .00 .03 1 9 2 1 o .011 7.300 180.00 .00 5 5 0 1 o .004 .004 180.00 .00 4 2 2 1 o 3.503 2.852 .00 .03 5 3 1 1 o 2.318 1.797 .00 .02 0 2 3 1 o 275.568 222.338 .00 1.06 2 11 1 1 o 36.623 32.916 180.00 .37 1 0 3 1 o 78.754 83.235 .00 .30 _reflns_number_observed 145 _reflns_limit_h_min 0 _reflns_limit_h_max 5 _reflns_limit_k_min 0 _reflns_limit_k_max 12 _reflns_limit_l_min 0 _reflns_limit_l_max 3 _reflns_d_resolution_high 1.182 _reflns_d_resolution_low 7.475 #===END