1,1-Diamino-2,2-dicyanoethene
Frampton, C. S.; Acta Crystallographica Section C 52 (1996) 1218–1220; doi:10.1107/S0108270195015721

data_2004882
_publ_section_title
;
 1,1-Diamino-2,2-dicyanoethene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1218
_journal_page_last               1220
_journal_paper_doi               10.1107/S0108270195015721
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C4 H4 N4'
_chemical_formula_sum            'C4 H4 N4'
_chemical_formula_weight         108.10
_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.
_cell_angle_beta                 100.345(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.444(2)
_cell_length_b                   5.015(2)
_cell_length_c                   12.5573(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290.0
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      13.1
_cell_volume                     523.1(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290.0
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU 200 Rigaku rotating Mo anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1220
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       84.58906
_refine_ls_extinction_method     'Zachariasen type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.590
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         899
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         <0.0001
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/[\s^2^(F~o~)]'
_refine_ls_wR_factor_all         0.0403
_refine_ls_wR_factor_obs         0.0390
_reflns_number_observed          899
_reflns_number_total             1145
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ha1153.cif
_cod_data_source_block           ha1153
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004882