#------------------------------------------------------------------------------ #$Date: 2012-02-26 23:34:47 +0200 (Sun, 26 Feb 2012) $ #$Revision: 35909 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/17/7201778.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_7201778 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_absolute_configuration ad _chemical_formula_moiety 'C3 H6 N6 O6' _chemical_formula_sum 'C3 H6 N6 O6' _chemical_formula_weight 222.12 _chemical_melting_point 478.5 _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 07-07-19 _audit_creation_method CRYSTALS_ver_12.80 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.5650(19) _cell_length_b 9.4769(6) _cell_length_c 10.9297(9) _cell_measurement_reflns_used 1200 _cell_measurement_temperature 293 _cell_measurement_theta_max 23 _cell_measurement_theta_min 3 _cell_volume 1301.5(2) _computing_cell_refinement Saint _computing_data_collection 'Smart Apex II (Bruker Nonius)' _computing_data_reduction Saint _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'FOX (FAVRE-NICOLIN)' _diffrn_ambient_pressure 5200000 _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.729 _diffrn_measured_fraction_theta_max 0.617 _diffrn_measurement_device_type 'Bruker Nonius Apex II CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.67100 _diffrn_reflns_av_R_equivalents 0.079 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 4339 _diffrn_reflns_theta_full 18.648 _diffrn_reflns_theta_max 24.865 _diffrn_reflns_theta_min 2.541 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.216 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.49 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.267 _exptl_crystal_description block _exptl_crystal_F_000 912 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.94 _refine_diff_density_min -0.55 _refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs' _refine_ls_abs_structure_Flack 10(14) _refine_ls_extinction_coef 400(100) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _refine_ls_goodness_of_fit_ref 0.8652 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 123 _refine_ls_number_reflns 872 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0893 _refine_ls_R_factor_gt 0.0717 _refine_ls_shift/su_max 0.000056 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(F^2^) + 0.00 + 3.90P] where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1809 _refine_ls_wR_factor_gt 0.1723 _refine_ls_wR_factor_ref 0.1809 _reflns_limit_h_max 11 _reflns_limit_h_min 0 _reflns_limit_k_max 11 _reflns_limit_k_min 0 _reflns_limit_l_max 12 _reflns_limit_l_min 0 _reflns_number_gt 655 _reflns_number_total 872 _reflns_threshold_expression I>2.00u(I) _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _oxford_refine_ls_scale 0.991(19) _oxford_structure_analysis_title CRYSTALS_cif _[local]_cod_data_source_file b715677b.txt _[local]_cod_data_source_block CRYSTALS_cif _[local]_cod_cif_authors_sg_H-M 'P c a 21 ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 7201778 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y,z+1/2 x+1/2,-y,z -x,-y,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens C1 C 0.1232(11) 1.0792(11) 0.7875(11) 0.025(3) 1.0000 Uiso . . . . . . C2 C 0.0539(11) 0.8773(11) 0.8964(11) 0.021(2) 1.0000 Uiso . . . . . . C3 C 0.2156(10) 0.8541(10) 0.7729(12) 0.023(2) 1.0000 Uiso . . . . . . N10 N 0.1845(9) 0.9843(9) 0.7141(9) 0.020(2) 1.0000 Uiso . . . . . . N11 N 0.0289(10) 1.0080(10) 0.8352(8) 0.021(2) 1.0000 Uiso . . . . . . N12 N 0.1209(9) 0.7872(9) 0.8234(8) 0.020(2) 1.0000 Uiso . . . . . . N13 N 0.1955(11) 1.0052(11) 0.5942(9) 0.033(3) 1.0000 Uiso . . . . . . N14 N -0.0590(8) 1.0080(9) 0.7608(8) 0.017(2) 1.0000 Uiso . . . . . . N15 N 0.0727(9) 0.6949(9) 0.7440(9) 0.022(2) 1.0000 Uiso . . . . . . O16 O 0.1563(10) 1.1114(9) 0.5501(10) 0.046(2) 1.0000 Uiso . . . . . . O17 O 0.2465(10) 0.9184(9) 0.5388(10) 0.052(3) 1.0000 Uiso . . . . . . O18 O -0.0665(9) 1.1038(8) 0.6866(8) 0.031(2) 1.0000 Uiso . . . . . . O19 O -0.1275(8) 0.9235(8) 0.7822(8) 0.033(2) 1.0000 Uiso . . . . . . O20 O -0.0192(8) 0.6659(8) 0.7668(8) 0.0279(19) 1.0000 Uiso . . . . . . O21 O 0.1239(8) 0.6448(7) 0.6621(8) 0.0272(19) 1.0000 Uiso . . . . . . C4 C 0.6574(12) 0.4212(11) 0.0638(12) 0.025(3) 1.0000 Uiso . . . . . . C5 C 0.5519(10) 0.5461(10) -0.0884(11) 0.020(2) 1.0000 Uiso . . . . . . C6 C 0.6633(10) 0.6855(10) 0.0522(12) 0.021(2) 1.0000 Uiso . . . . . . N16 N 0.6770(8) 0.5555(9) 0.1229(8) 0.017(2) 1.0000 Uiso . . . . . . N17 N 0.5586(8) 0.4274(8) -0.0042(8) 0.016(2) 1.0000 Uiso . . . . . . N18 N 0.5726(8) 0.6774(9) -0.0235(8) 0.018(2) 1.0000 Uiso . . . . . . N19 N 0.7114(9) 0.5619(8) 0.2385(8) 0.018(2) 1.0000 Uiso . . . . . . N20 N 0.4652(8) 0.4052(8) 0.0640(7) 0.0151(19) 1.0000 Uiso . . . . . . N21 N 0.4925(8) 0.7670(8) -0.0082(7) 0.018(2) 1.0000 Uiso . . . . . . O22 O 0.7427(8) 0.6755(7) 0.2775(8) 0.0248(17) 1.0000 Uiso . . . . . . O23 O 0.7088(8) 0.4521(7) 0.2981(8) 0.0228(18) 1.0000 Uiso . . . . . . O24 O 0.3830(9) 0.4201(8) 0.0086(8) 0.034(2) 1.0000 Uiso . . . . . . O25 O 0.4741(8) 0.3616(8) 0.1673(8) 0.032(2) 1.0000 Uiso . . . . . . O26 O 0.4117(8) 0.7519(8) -0.0731(8) 0.0259(19) 1.0000 Uiso . . . . . . O27 O 0.5022(7) 0.8669(7) 0.0630(8) 0.0197(17) 1.0000 Uiso . . . . . . H11 H 0.1671 1.1095 0.8560 0.0360 1.0000 Uiso R . . . . . H12 H 0.1029 1.1609 0.7398 0.0363 1.0000 Uiso R . . . . . H21 H 0.0898 0.8979 0.9731 0.0301 1.0000 Uiso R . . . . . H22 H -0.0116 0.8298 0.9126 0.0299 1.0000 Uiso R . . . . . H31 H 0.2669 0.8716 0.8383 0.0340 1.0000 Uiso R . . . . . H32 H 0.2473 0.7911 0.7135 0.0339 1.0000 Uiso R . . . . . H41 H 0.7156 0.3998 0.0084 0.0360 1.0000 Uiso R . . . . . H42 H 0.6526 0.3484 0.1254 0.0359 1.0000 Uiso R . . . . . H51 H 0.6044 0.5342 -0.1526 0.0268 1.0000 Uiso R . . . . . H52 H 0.4806 0.5481 -0.1221 0.0268 1.0000 Uiso R . . . . . H61 H 0.7259 0.6986 0.0011 0.0303 1.0000 Uiso R . . . . . H62 H 0.6552 0.7662 0.1074 0.0300 1.0000 Uiso R . . . . . loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N10 . C1 . N11 . 110.3(8) yes N10 . C1 . H11 . 108.2 no N11 . C1 . H11 . 108.8 no N10 . C1 . H12 . 110.0 no N11 . C1 . H12 . 110.4 no H11 . C1 . H12 . 109.2 no N11 . C2 . N12 . 112.2(10) yes N11 . C2 . H21 . 109.2 no N12 . C2 . H21 . 109.0 no N11 . C2 . H22 . 107.7 no N12 . C2 . H22 . 109.1 no H21 . C2 . H22 . 109.6 no N10 . C3 . N12 . 108.6(9) yes N10 . C3 . H31 . 111.0 no N12 . C3 . H31 . 109.6 no N10 . C3 . H32 . 109.8 no N12 . C3 . H32 . 108.8 no H31 . C3 . H32 . 108.9 no C3 . N10 . C1 . 115.6(9) yes C3 . N10 . N13 . 122.4(9) yes C1 . N10 . N13 . 120.9(10) yes C1 . N11 . C2 . 112.7(11) yes C1 . N11 . N14 . 116.2(8) yes C2 . N11 . N14 . 116.8(9) yes C3 . N12 . C2 . 115.4(8) yes C3 . N12 . N15 . 113.5(9) yes C2 . N12 . N15 . 118.1(11) yes N10 . N13 . O16 . 118.0(11) yes N10 . N13 . O17 . 116.6(11) yes O16 . N13 . O17 . 125.4(12) yes N11 . N14 . O18 . 117.1(9) yes N11 . N14 . O19 . 117.5(9) yes O18 . N14 . O19 . 124.9(10) yes N12 . N15 . O20 . 115.7(10) yes N12 . N15 . O21 . 119.2(11) yes O20 . N15 . O21 . 125.0(10) yes N16 . C4 . N17 . 109.8(9) yes N16 . C4 . H41 . 109.6 no N17 . C4 . H41 . 109.5 no N16 . C4 . H42 . 109.1 no N17 . C4 . H42 . 109.4 no H41 . C4 . H42 . 109.5 no N17 . C5 . N18 . 110.0(9) yes N17 . C5 . H51 . 109.2 no N18 . C5 . H51 . 109.3 no N17 . C5 . H52 . 108.0 no N18 . C5 . H52 . 109.4 no H51 . C5 . H52 . 110.8 no N16 . C6 . N18 . 111.0(9) yes N16 . C6 . H61 . 108.4 no N18 . C6 . H61 . 108.9 no N16 . C6 . H62 . 110.1 no N18 . C6 . H62 . 108.6 no H61 . C6 . H62 . 109.8 no C6 . N16 . C4 . 119.0(9) yes C6 . N16 . N19 . 119.9(9) yes C4 . N16 . N19 . 121.0(9) yes C5 . N17 . C4 . 113.9(9) yes C5 . N17 . N20 . 113.7(9) yes C4 . N17 . N20 . 115.9(9) yes C5 . N18 . C6 . 118.4(9) yes C5 . N18 . N21 . 118.2(10) yes C6 . N18 . N21 . 120.3(9) yes N16 . N19 . O22 . 118.2(8) yes N16 . N19 . O23 . 117.1(8) yes O22 . N19 . O23 . 124.7(9) yes N17 . N20 . O24 . 115.5(9) yes N17 . N20 . O25 . 118.0(9) yes O24 . N20 . O25 . 126.2(10) yes N18 . N21 . O26 . 118.2(9) yes N18 . N21 . O27 . 119.7(9) yes O26 . N21 . O27 . 121.9(9) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . N10 . 1.430(15) yes C1 . N11 . 1.460(18) yes C1 . H11 . 0.973 no C1 . H12 . 0.968 no C2 . N11 . 1.442(14) yes C2 . N12 . 1.440(15) yes C2 . H21 . 0.972 no C2 . H22 . 0.955 no C3 . N10 . 1.446(14) yes C3 . N12 . 1.457(15) yes C3 . H31 . 0.976 no C3 . H32 . 0.968 no N10 . N13 . 1.332(14) yes N11 . N14 . 1.372(14) yes N12 . N15 . 1.373(14) yes N13 . O16 . 1.220(14) yes N13 . O17 . 1.207(15) yes N14 . O18 . 1.222(12) yes N14 . O19 . 1.198(12) yes N15 . O20 . 1.213(13) yes N15 . O21 . 1.201(13) yes C4 . N16 . 1.448(14) yes C4 . N17 . 1.449(17) yes C4 . H41 . 0.971 no C4 . H42 . 0.966 no C5 . N17 . 1.455(13) yes C5 . N18 . 1.456(13) yes C5 . H51 . 0.969 no C5 . H52 . 0.969 no C6 . N16 . 1.464(14) yes C6 . N18 . 1.411(16) yes C6 . H61 . 0.972 no C6 . H62 . 0.979 no N16 . N19 . 1.337(12) yes N17 . N20 . 1.407(13) yes N18 . N21 . 1.327(13) yes N19 . O22 . 1.223(11) yes N19 . O23 . 1.227(10) yes N20 . O24 . 1.205(13) yes N20 . O25 . 1.207(12) yes N21 . O26 . 1.246(14) yes N21 . O27 . 1.231(11) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag N11 . H21 . O17 2_555 124.4 1.987 2.186 3.693 yes N17 . H52 . O26 . 123.2 1.983 2.183 3.665 yes