Ammonium dicyano(cyanoacetyl)methanide: one condensation product of malononitrile
Oliveira, Vanessa E. de; Diniz, Renata; Rodrigues, Bernardo L.; Oliveira, Luiz Fernando C. de; Acta Crystallographica Section E 62 (2006) o3358–o3360; doi:10.1107/S1600536806026572

data_2209971
_publ_section_title
;
 Ammonium dicyano(cyanoacetyl)methanide: one condensation product of
 malononitrile
;
_journal_coeditor_code           OM2031
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3358
_journal_page_last               o3360
_journal_paper_doi               10.1107/S1600536806026572
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'H4 N +, C6 H2 N3 O -'
_chemical_formula_moiety         'H4 N +, C6 H2 N3 O -'
_chemical_formula_sum            'C6 H6 N4 O'
_chemical_formula_weight         150.15
_chemical_name_systematic
;
Ammonium dicyano(cyanoacetyl)methanide
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.790(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3642(6)
_cell_length_b                   12.0104(9)
_cell_length_c                   7.6033(4)
_cell_measurement_reflns_used    3286
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     747.69(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.001
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8956
_diffrn_reflns_reduction_process SHELXL
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.165
_refine_ls_abs_structure_details no
_refine_ls_extinction_coef       0.063(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   0.944
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1707
_refine_ls_restrained_S_all      0.944
_refine_ls_restrained_S_obs      1.08
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0669
_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^)+(0.091P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1527
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                1164
_reflns_number_total             1707
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209971
_cod_database_fobs_code          2209971