Explosives under pressure—the crystal structure of γ-RDX as determined by high-pressure X-ray and neutron diffraction
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.; CrystEngComm 10 (2008) 162–; doi:10.1039/b715677b

data_7201778
_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_paper_doi               10.1039/b715677b
_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
_cod_data_source_file            b715677b.txt
_cod_data_source_block           CRYSTALS_cif
_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_original_sg_symbol_H-M      'P c a 21 '
_cod_database_code               7201778