Intermolecular —CH~3~···O~2~N— contacts in two polymorphic modifications of (1<i>E</i>)-<i>N</i>'-[(<i>E</i>)-2-cyano-1-(dimethylamino)-2-nitrovinyl]-<i>N</i>,<i>N</i>-dimethylethanimidamide
Tafeenko, V. A.; Chernyshev, V. V.; Yatsenko, A. V.; Makarov, V. A.; Sonneveld, E. J.; Peschar, R.; Schenk, H.; Acta Crystallographica Section B 59 (2003) 492–497; doi:10.1107/S0108768103010231

data_2103922
_publ_section_title
;Intermolecular ---CH~3~&#x00B7;&#x00B7;&#x00B7;O~2~N--- contacts in two
 polymorphic modifications of
 (1<i>E</i>)-<i>N</i>'-[(<i>E</i>)-2-cyano-1-(dimethylamino)-2-nitrovinyl]-<i>N</i>,<i>N</i>-dimethylethanimidamide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              492
_journal_page_last               497
_journal_paper_doi               10.1107/S0108768103010231
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C9 H15 N5 O2'
_chemical_formula_sum            'C9 H15 N5 O2'
_chemical_formula_weight         225.26
_chemical_melting_point          143.0(10)
_chemical_name_systematic
;(1E)-N'-[2(E)-2-cyano-1-(dimethylamino)-
2-nitrovinyl]-N,N-dimethylethanimidamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8440(10)
_cell_length_b                   16.4360(10)
_cell_length_c                   8.9260(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    313(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1177.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      313(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2298
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.1131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                1343
_reflns_number_total             2298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av0064.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '142-144' was changed to '143.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '142-144' was changed to '143.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1177.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2103922
_cod_database_fobs_code          2103922