Formamidinium Nitroformate: An Insensitive RDX Alternative.
Baxter, Amanda F.; Martin, Igor; Christe, Karl O.; Haiges, Ralf; Journal of the American Chemical Society 140 (2018) 15089–15098; doi:10.1021/jacs.8b10200

data_4133463
_publ_section_title
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 Formamidinium Nitroformate: An Insensitive RDX Alternative.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15089
_journal_page_last               15098
_journal_paper_doi               10.1021/jacs.8b10200
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C N3 O6, C H6 N'
_chemical_formula_sum            'C2 H6 N4 O6'
_chemical_formula_weight         182.09
_chemical_name_systematic        'methylammonium nitroformate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_audit_creation_date             2018-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.226(2)
_cell_length_b                   8.403(2)
_cell_length_c                   10.367(3)
_cell_measurement_reflns_used    5183
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.756
_cell_measurement_theta_min      3.120
_cell_volume                     716.6(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0146
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16233
_diffrn_reflns_theta_full        30.4997
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0632 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.8374. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.6876
_exptl_crystal_description       prism
_exptl_crystal_F_000             376.3019
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.2813
_refine_diff_density_min         -0.2654
_refine_diff_density_rms         0.0515
_refine_ls_d_res_high            0.7002
_refine_ls_d_res_low             6.5278
_refine_ls_goodness_of_fit_ref   1.0816
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0816
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0023
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.2260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                979
_reflns_number_total             1158
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            Comp4.cif
_cod_data_source_block           mo_Comp4
_cod_database_code               4133463
_olex2_refinement_description
;
1. Others
 Sof(O2A)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=FVAR(1)
 Fixed Sof: N3(0.5) O4(0.5) O3(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'