Crystal and molecular structure of 1-methyl-1,2-dinitroguanidine
A.D. Vasiliev; A.M. Astakhov; M.S. Molokeev; L.A. Kruglyakova; R.S. Stepanov; Journal of Structural Chemistry 45 (2004) 532–536; doi:10.1007/s10947-005-0025-6

data_1529386
_publ_section_title
;
 Crystal and molecular structure of 1-methyl-1,2-dinitroguanidine
;
_journal_issue                   3
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              532
_journal_page_last               536
_journal_paper_doi               10.1007/s10947-005-0025-6
_journal_volume                  45
_journal_year                    2004
_chemical_formula_sum            'C2 H5 N5 O4'
_chemical_formula_weight         163.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.1160(10)
_cell_length_b                   18.075(2)
_cell_length_c                   6.5590(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1317.8(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_number            1242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         69.954
_diffrn_reflns_theta_min         4.889
_exptl_absorpt_coefficient_mu    1.374
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             672
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0156(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.359
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1112P)^2^+0.2221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1556
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                892
_reflns_number_total             1242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            C2H5N5O4.cif
_cod_data_source_block           a
_cod_database_code               1529386
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26367
_shelx_hkl_checksum              968
_cod_database_fobs_code 1529386