2-[(6-Nitro-1,3-benzodioxol-5-yl)methylidene]malononitrile
Karthikeyan, S.; Sethusankar, K.; Devaraj, Anthonisamy; Bakthadoss, Manickam; Acta Crystallographica Section E 67 (2011) o3469–; doi:10.1107/S1600536811049816

data_2232923
_publ_section_title
;
 2-[(6-Nitro-1,3-benzodioxol-5-yl)methylidene]malononitrile
;
_journal_coeditor_code           RK2314
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3469
_journal_paper_doi               10.1107/S1600536811049816
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H5 N3 O4'
_chemical_formula_moiety         'C11 H5 N3 O4'
_chemical_formula_sum            'C11 H5 N3 O4'
_chemical_formula_weight         243.18
_chemical_name_systematic
;
2-[(6-Nitro-1,3-benzodioxol-5-yl)methylidene]malononitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.470(2)
_cell_angle_beta                 67.634(2)
_cell_angle_gamma                78.874(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0953(2)
_cell_length_b                   8.8847(3)
_cell_length_c                   9.2212(3)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      0.990
_cell_volume                     527.30(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997) and <i>Mercury</i> (Macrae <i>et al.</i>
2008)
;
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13806
_diffrn_reflns_theta_full        31.57
_diffrn_reflns_theta_max         31.57
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                2700
_reflns_number_total             3494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2314.cif
_cod_data_source_block           I
_cod_database_code               2232923
_cod_database_fobs_code          2232923