#------------------------------------------------------------------------------ #$Date: 2010-05-16 19:53:50 +0300 (Sun, 16 May 2010) $ #$Revision: 1173 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7201777.cif $ #------------------------------------------------------------------------------ # # 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_7201777 loop_ _publ_author_name 'Davidson, Alistair J.' 'Oswald, Iain D. H.' 'Francis, Duncan J.' 'Lennie, Alistair R.' 'Marshall, William G.' 'Millar, David I. A.' 'Pulham, Colin R.' 'Warren, John E.' 'Cumming, Adam S.' _publ_section_title ; Explosives under pressure---the crystal structure of \g-RDX as determined by high-pressure X-ray and neutron diffraction ; _journal_issue 2 _journal_name_full CrystEngComm _journal_page_first 162 _journal_volume 10 _journal_year 2008 _chemical_formula_analytical 'C3 N6 O6 D6' _chemical_formula_moiety 'C3 N6 O6 D6' _chemical_formula_structural 'C3 N6 O6 D6' _chemical_formula_sum 'C3 D6 N6 O6' _chemical_formula_weight 228.071 _chemical_melting_point 478.5 _chemical_name_common cyclotrimethylene-trinitramine _chemical_name_systematic ' 'cyclotrimethylene-trinitramine'' _space_group_IT_number 29 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _audit_creation_date 2007-08-09T16:55 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2007-08-09T16:55 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 12.6319(15) _cell_length_b 9.5554(14) _cell_length_c 11.0036(22) _cell_measurement_pressure 4780000 _cell_measurement_temperature 293 _cell_volume 1328.2(4) _computing_molecular_graphics GSAS _computing_publication_material GSAS _computing_structure_solution 'FOX (FAVRE-NICOLIN)' _exptl_crystal_density_diffrn 2.282 _exptl_crystal_F_000 912 _pd_block_id 2007-08-09T16:55|AL_54TNS|al|Overall _pd_meas_number_of_points 2528 _pd_phase_name PHASE_GAMMA_publish.cif _pd_proc_number_of_points 2528 _refine_ls_extinction_method none _refine_ls_hydrogen_treatment refall _refine_ls_number_constraints 161 _refine_ls_weighting_details calc _refine_ls_weighting_scheme calc _reflns_d_resolution_high 0.998 _reflns_d_resolution_low 4.149 _reflns_limit_h_max 13 _reflns_limit_h_min 0 _reflns_limit_k_max 9 _reflns_limit_k_min 0 _reflns_limit_l_max 11 _reflns_limit_l_min 0 _reflns_number_total 761 _[local]_cod_data_source_file b715677b.txt _[local]_cod_data_source_block 1 _[local]_cod_chemical_formula_sum_orig 'C3 N6 O6 D6' _cod_original_cell_volume 1328.17(23) _cod_database_code 7201777 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y,+z+1/2 3 +x+1/2,-y,+z 4 -x,-y,+z+1/2 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 0.1181(29) 1.082(4) 0.783(4) 1.0 Uiso 0.024(8) 4 C C2 0.0536(23) 0.886(5) 0.8968(25) 1.0 Uiso 0.024(8) 4 C C3 0.2162(15) 0.859(4) 0.7751(26) 1.0 Uiso 0.024(8) 4 N N10 0.1811(27) 0.985(4) 0.7116(30) 1.0 Uiso 0.0163(28) 4 N N11 0.0274(21) 1.013(4) 0.8294(30) 1.0 Uiso 0.0163(28) 4 N N12 0.1251(20) 0.792(4) 0.8293(30) 1.0 Uiso 0.0163(28) 4 N N13 0.200(5) 0.989(6) 0.5925(30) 1.0 Uiso 0.0163(28) 4 N N14 -0.0640(28) 1.001(5) 0.765(4) 1.0 Uiso 0.0163(28) 4 N N15 0.072(4) 0.703(4) 0.752(5) 1.0 Uiso 0.0163(28) 4 O O16 0.164(5) 1.095(6) 0.547(10) 1.0 Uiso 0.022(8) 4 O O17 0.254(5) 0.902(7) 0.540(9) 1.0 Uiso 0.022(8) 4 O O18 -0.064(7) 1.095(6) 0.690(7) 1.0 Uiso 0.022(8) 4 O O19 -0.138(5) 0.920(8) 0.774(7) 1.0 Uiso 0.022(8) 4 O O20 -0.013(5) 0.653(9) 0.784(7) 1.0 Uiso 0.022(8) 4 O O21 0.124(6) 0.644(7) 0.676(7) 1.0 Uiso 0.022(8) 4 C C4 0.6549(18) 0.4230(20) 0.0614(24) 1.0 Uiso 0.024(8) 4 C C5 0.5533(20) 0.5481(27) -0.0874(15) 1.0 Uiso 0.024(8) 4 C C6 0.6628(12) 0.6844(20) 0.0571(27) 1.0 Uiso 0.024(8) 4 N N16 0.6762(12) 0.5532(21) 0.1232(21) 1.0 Uiso 0.0163(28) 4 N N17 0.5590(16) 0.4306(21) -0.0040(17) 1.0 Uiso 0.0163(28) 4 N N18 0.5733(14) 0.6777(22) -0.0229(20) 1.0 Uiso 0.0163(28) 4 N N19 0.7132(11) 0.5519(31) 0.2388(23) 1.0 Uiso 0.0163(28) 4 N N20 0.4665(19) 0.4102(23) 0.0637(31) 1.0 Uiso 0.0163(28) 4 N N21 0.4954(15) 0.7720(24) -0.0081(24) 1.0 Uiso 0.0163(28) 4 O O22 0.728(6) 0.665(4) 0.290(4) 1.0 Uiso 0.022(8) 4 O O23 0.729(5) 0.439(4) 0.2845(33) 1.0 Uiso 0.022(8) 4 O O24 0.3848(18) 0.408(5) 0.005(5) 1.0 Uiso 0.022(8) 4 O O25 0.4755(30) 0.385(6) 0.1708(33) 1.0 Uiso 0.022(8) 4 O O26 0.4108(23) 0.750(4) -0.058(5) 1.0 Uiso 0.022(8) 4 O O27 0.5084(30) 0.871(5) 0.060(5) 1.0 Uiso 0.022(8) 4 D D11 0.154(7) 1.112(7) 0.869(5) 1.0 Uiso 0.045(6) 4 D D12 0.094(4) 1.175(6) 0.733(6) 1.0 Uiso 0.045(6) 4 D D21 0.096(5) 0.911(8) 0.9799(18) 1.0 Uiso 0.045(6) 4 D D22 -0.0190(28) 0.830(5) 0.919(5) 1.0 Uiso 0.045(6) 4 D D31 0.273(6) 0.875(9) 0.848(6) 1.0 Uiso 0.045(6) 4 D D32 0.2530(21) 0.788(4) 0.7104(35) 1.0 Uiso 0.045(6) 4 D D41 0.7195(18) 0.400(4) -0.001(4) 1.0 Uiso 0.045(6) 4 D D42 0.651(5) 0.343(6) 0.132(6) 1.0 Uiso 0.045(6) 4 D D51 0.6120(29) 0.5349(34) -0.1591(16) 1.0 Uiso 0.045(6) 4 D D52 0.4755(25) 0.564(8) -0.1280(22) 1.0 Uiso 0.045(6) 4 D D61 0.7329(14) 0.7044(29) 0.002(4) 1.0 Uiso 0.045(6) 4 D D62 0.6519(20) 0.7697(21) 0.122(4) 1.0 Uiso 0.045(6) 4 loop_ _atom_type_symbol _atom_type_number_in_cell C_ 24.0 N_ 48.0 O_ 48.0 D_ 48.0 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 N10 C1 N11 110.291(34) 1_555 . 1_555 N N10 C1 D11 114(5) 1_555 . 1_555 N N10 C1 D12 114(4) 1_555 . 1_555 N N11 C1 D11 98(5) 1_555 . 1_555 N N11 C1 D12 109.51(5) 1_555 . 1_555 N D11 C1 D12 109.49(6) 1_555 . 1_555 N N11 C2 N12 112.800(24) 1_555 . 1_555 N N11 C2 D21 111(5) 1_555 . 1_555 N N11 C2 D22 109.51(4) 1_555 . 1_555 N N12 C2 D21 105(5) 1_555 . 1_555 N N12 C2 D22 109.50(4) 1_555 . 1_555 N D21 C2 D22 109.50(5) 1_555 . 1_555 N N10 C3 N12 108.624(28) 1_555 . 1_555 N N10 C3 D31 116(7) 1_555 . 1_555 N N10 C3 D32 109.49(4) 1_555 . 1_555 N N12 C3 D31 107(6) 1_555 . 1_555 N N12 C3 D32 109.50(4) 1_555 . 1_555 N D31 C3 D32 107(6) 1_555 . 1_555 N C1 N10 C3 115.659(23) 1_555 . 1_555 N C1 N10 N13 128(4) 1_555 . 1_555 N C3 N10 N13 116(4) 1_555 . 1_555 N C1 N11 C2 112.700(28) 1_555 . 1_555 N C1 N11 N14 122.4(29) 1_555 . 1_555 N C2 N11 N14 112.6(30) 1_555 . 1_555 N C2 N12 C3 115.419(25) 1_555 . 1_555 N C2 N12 N15 112.8(25) 1_555 . 1_555 N C3 N12 N15 113.9(30) 1_555 . 1_555 N N10 N13 O16 111(8) 1_555 . 1_555 N N10 N13 O17 123(8) 1_555 . 1_555 N O16 N13 O17 126(6) 1_555 . 1_555 N N11 N14 O18 107(6) 1_555 . 1_555 N N11 N14 O19 131(5) 1_555 . 1_555 N O18 N14 O19 122(6) 1_555 . 1_555 N N12 N15 O20 119(5) 1_555 . 1_555 N N12 N15 O21 117(6) 1_555 . 1_555 N O20 N15 O21 120(6) 1_555 . 1_555 N N16 C4 N17 110.9(7) 1_555 . 1_555 N N16 C4 D41 109.501(31) 1_555 . 1_555 N N16 C4 D42 106(5) 1_555 . 1_555 N N17 C4 D41 109.50(4) 1_555 . 1_555 N N17 C4 D42 111(4) 1_555 . 1_555 N D41 C4 D42 109.51(4) 1_555 . 1_555 N N17 C5 N18 110.011(26) 1_555 . 1_555 N N17 C5 D51 109.501(28) 1_555 . 1_555 N N17 C5 D52 114(4) 1_555 . 1_555 N N18 C5 D51 109.501(28) 1_555 . 1_555 N N18 C5 D52 104(4) 1_555 . 1_555 N D51 C5 D52 109.50(5) 1_555 . 1_555 N N16 C6 N18 111.019(17) 1_555 . 1_555 N N16 C6 D61 109.502(34) 1_555 . 1_555 N N16 C6 D62 109.41(4) 1_555 . 1_555 N N18 C6 D61 107.89(8) 1_555 . 1_555 N N18 C6 D62 109.498(34) 1_555 . 1_555 N D61 C6 D62 109.50(4) 1_555 . 1_555 N C4 N16 C6 118.943(25) 1_555 . 1_555 N C4 N16 N19 119.925(28) 1_555 . 1_555 N C6 N16 N19 121.044(28) 1_555 . 1_555 N C4 N17 C5 113.912(16) 1_555 . 1_555 N C4 N17 N20 115.941(34) 1_555 . 1_555 N C5 N17 N20 113.731(27) 1_555 . 1_555 N C5 N18 C6 118.470(18) 1_555 . 1_555 N C5 N18 N21 120.260(31) 1_555 . 1_555 N C6 N18 N21 118.209(27) 1_555 . 1_555 N N16 N19 O22 118.259(28) 1_555 . 1_555 N N16 N19 O23 117.019(26) 1_555 . 1_555 N O22 N19 O23 124.72(4) 1_555 . 1_555 N N17 N20 O24 115.55(4) 1_555 . 1_555 N N17 N20 O25 118.007(33) 1_555 . 1_555 N O24 N20 O25 126.09(4) 1_555 . 1_555 N N18 N21 O26 118.191(29) 1_555 . 1_555 N N18 N21 O27 119.762(32) 1_555 . 1_555 N O26 N21 O27 121.892(34) 1_555 . 1_555 N 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 N10 1.446(5) . 1_555 N C1 N11 1.416(5) . 1_555 N C1 D11 1.090(5) . 1_555 N C1 D12 1.090(5) . 1_555 N C2 N11 1.462(5) . 1_555 N C2 N12 1.472(5) . 1_555 N C2 D21 1.090(5) . 1_555 N C2 D22 1.090(5) . 1_555 N C3 N10 1.464(5) . 1_555 N C3 N12 1.444(5) . 1_555 N C3 D31 1.090(5) . 1_555 N C3 D32 1.090(5) . 1_555 N N10 C1 1.446(5) . 1_555 N N10 C3 1.464(5) . 1_555 N N10 N13 1.333(5) . 1_555 N N10 O16 2.11(10) . 1_555 N N11 C1 1.416(5) . 1_555 N N11 C2 1.462(5) . 1_555 N N11 N14 1.363(5) . 1_555 N N11 O18 2.07(8) . 1_555 N N11 D11 1.90(7) . 1_555 N N11 D12 2.055(6) . 1_555 N N12 C2 1.472(5) . 1_555 N N12 C3 1.444(5) . 1_555 N N12 N15 1.387(5) . 1_555 N N12 D21 2.04(6) . 1_555 N N12 D31 2.05(7) . 1_555 N N13 N10 1.333(5) . 1_555 N N13 O16 1.223(5) . 1_555 N N13 O17 1.216(5) . 1_555 N N14 N11 1.363(5) . 1_555 N N14 O18 1.219(5) . 1_555 N N14 O19 1.216(5) . 1_555 N N15 N12 1.387(5) . 1_555 N N15 O20 1.222(5) . 1_555 N N15 O21 1.207(5) . 1_555 N O16 N10 2.11(10) . 1_555 N O16 N13 1.223(5) . 1_555 N O16 O17 2.17(6) . 1_555 N O17 N13 1.216(5) . 1_555 N O17 O16 2.17(6) . 1_555 N O17 D21 2.01(11) . 2_554 N O18 N11 2.07(8) . 1_555 N O18 N14 1.219(5) . 1_555 N O18 O19 2.13(6) . 1_555 N O19 N14 1.216(5) . 1_555 N O19 O18 2.13(6) . 1_555 N O20 N15 1.222(5) . 1_555 N O20 O21 2.11(6) . 1_555 N O21 N15 1.207(5) . 1_555 N O21 O20 2.11(6) . 1_555 N C4 N16 1.443(5) . 1_555 N C4 N17 1.410(5) . 1_555 N C4 D41 1.089(5) . 1_555 N C4 D42 1.091(5) . 1_555 N C5 N17 1.452(5) . 1_555 N C5 N18 1.450(5) . 1_555 N C5 D51 1.090(5) . 1_555 N C5 D52 1.090(5) . 1_555 N C6 N16 1.460(5) . 1_555 N C6 N18 1.434(5) . 1_555 N C6 D61 1.089(5) . 1_555 N C6 D62 1.090(5) . 1_555 N N16 C4 1.443(5) . 1_555 N N16 C6 1.460(5) . 1_555 N N16 N19 1.355(5) . 1_555 N N16 D42 2.04(6) . 1_555 N N17 C4 1.410(5) . 1_555 N N17 C5 1.452(5) . 1_555 N N17 N20 1.400(5) . 1_555 N N17 D41 2.049(6) . 1_555 N N18 C5 1.450(5) . 1_555 N N18 C6 1.434(5) . 1_555 N N18 N21 1.345(5) . 1_555 N N18 D52 2.01(5) . 1_555 N N18 D61 2.050(5) . 1_555 N N19 N16 1.355(5) . 1_555 N N19 O22 1.236(5) . 1_555 N N19 O23 1.210(5) . 1_555 N N20 N17 1.400(5) . 1_555 N N20 O24 1.215(5) . 1_555 N N20 O25 1.208(5) . 1_555 N N21 N18 1.345(5) . 1_555 N N21 O26 1.221(5) . 1_555 N N21 O27 1.218(5) . 1_555 N O22 N19 1.236(5) . 1_555 N O22 O23 2.167(6) . 1_555 N O23 N19 1.210(5) . 1_555 N O23 O22 2.167(6) . 1_555 N O24 N20 1.215(5) . 1_555 N O24 O25 2.160(6) . 1_555 N O25 N20 1.208(5) . 1_555 N O25 O24 2.160(6) . 1_555 N O26 N21 1.221(5) . 1_555 N O26 O27 2.132(6) . 1_555 N O27 N21 1.218(5) . 1_555 N O27 O26 2.132(6) . 1_555 N D11 C1 1.090(5) . 1_555 N D11 N11 1.90(7) . 1_555 N D11 D12 1.780(6) . 1_555 N D12 C1 1.090(5) . 1_555 N D12 N11 2.055(6) . 1_555 N D12 D11 1.780(6) . 1_555 N D21 C2 1.090(5) . 1_555 N D21 N12 2.04(6) . 1_555 N D21 O17 2.01(11) . 2_555 N D21 D22 1.781(6) . 1_555 N D22 C2 1.090(5) . 1_555 N D22 D21 1.781(6) . 1_555 N D31 C3 1.090(5) . 1_555 N D31 N12 2.05(7) . 1_555 N D31 D32 1.75(7) . 1_555 N D32 C3 1.090(5) . 1_555 N D32 D31 1.75(7) . 1_555 N D32 D42 1.94(5) . 4_665 N D41 C4 1.089(5) . 1_555 N D41 N17 2.049(6) . 1_555 N D41 D42 1.780(6) . 1_555 N D42 C4 1.091(5) . 1_555 N D42 N16 2.04(6) . 1_555 N D42 D32 1.94(5) . 4_664 N D42 D41 1.780(6) . 1_555 N D51 C5 1.090(5) . 1_555 N D51 D52 1.780(6) . 1_555 N D52 C5 1.090(5) . 1_555 N D52 N18 2.01(5) . 1_555 N D52 D51 1.780(6) . 1_555 N D61 C6 1.089(5) . 1_555 N D61 N18 2.050(5) . 1_555 N D61 D62 1.779(6) . 1_555 N D62 C6 1.090(5) . 1_555 N D62 D61 1.779(6) . 1_555 N