#------------------------------------------------------------------------------ #$Date: 2015-01-07 16:25:02 +0000 (Wed, 07 Jan 2015) $ #$Revision: 129439 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004882.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2004882 loop_ _publ_author_name 'Frampton, C. S.' _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_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) _[local]_cod_data_source_file ha1153.cif _[local]_cod_data_source_block ha1153 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_database_code 2004882 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type N(1) 0.1947(2) 0.5781(3) -0.05932(10) 0.0521 Uani N(2) 0.3630(2) 0.2739(3) 0.0370(1) 0.0522 Uani N(3) 0.0368(2) 0.9761(3) 0.1368(1) 0.0664 Uani N(4) 0.3822(2) 0.4032(3) 0.31350(10) 0.0651 Uani C(1) 0.2642(2) 0.4808(3) 0.03629(10) 0.0402 Uani C(2) 0.2355(2) 0.5932(3) 0.1342(1) 0.0425 Uani C(3) 0.1264(2) 0.8045(3) 0.1359(1) 0.0466 Uani C(4) 0.3151(2) 0.4892(3) 0.2333(1) 0.0478 Uani H(1) 0.127(2) 0.717(4) -0.065(1) 0.071(5) Uiso H(2) 0.213(2) 0.492(3) -0.121(2) 0.072(5) Uiso H(3) 0.413(2) 0.204(4) 0.099(1) 0.073(5) Uiso H(4) 0.385(2) 0.208(3) -0.031(1) 0.066(5) Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N(1) 0.0620(8) 0.0531(8) 0.0399(7) 0.0085(7) 0.0058(6) 0.0043(6) N(2) 0.0592(8) 0.0574(8) 0.0405(7) 0.0152(6) 0.0106(6) 0.0047(6) N(3) 0.0759(9) 0.0544(8) 0.0704(9) 0.0114(8) 0.0173(7) -0.0006(7) N(4) 0.0697(9) 0.0870(10) 0.0385(7) 0.0137(8) 0.0076(6) 0.0004(7) C(1) 0.0389(6) 0.0407(7) 0.0406(7) -0.0048(6) 0.0059(5) 0.0029(5) C(2) 0.0433(7) 0.0428(7) 0.0407(7) -0.0016(6) 0.0052(5) -0.0007(6) C(3) 0.0517(8) 0.0420(7) 0.0459(8) -0.0046(7) 0.0083(6) -0.0020(6) C(4) 0.0490(8) 0.0538(8) 0.0413(7) 0.0014(6) 0.0094(6) -0.0058(6) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 'International Tables' H 0.000 0.000 'International Tables' N 0.006 0.003 'International Tables' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 1 4 -1 1 4 1 0 4 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag N(1) C(1) N(2) 117.80(10) yes N(1) C(1) C(2) 121.50(10) yes N(2) C(1) C(2) 120.70(10) yes C(1) C(2) C(3) 121.90(10) yes C(1) C(2) C(4) 119.60(10) yes C(3) C(2) C(4) 118.50(10) yes N(3) C(3) C(2) 179.60(10) yes N(4) C(4) C(2) 178.90(10) yes C(1) N(1) H(1) 122.0(10) no C(1) N(1) H(2) 118.0(10) no H(1) N(1) H(2) 119.0(10) no C(1) N(2) H(3) 121.0(10) no C(1) N(2) H(4) 119.0(10) no H(3) N(2) H(4) 119.0(10) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C(1) C(2) 1.413(2) yes N(1) C(1) 1.331(2) yes N(2) C(1) 1.330(2) yes C(2) C(3) 1.407(2) yes C(2) C(4) 1.404(2) yes N(3) C(3) 1.148(2) yes N(4) C(4) 1.148(2) yes N(1) H(1) 0.90(2) yes N(1) H(2) 0.92(2) yes N(2) H(3) 0.89(2) yes N(2) H(4) 0.96(2) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag N(3) H(1) 2.15(2) 3_575 yes N(4) H(4) 2.03(2) 4 yes N(4) H(3) 2.41(2) 2_655 yes N(4) H(2) 2.66(2) 4 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag N(1) C(1) C(2) C(3) 3.2(2) yes N(1) C(1) C(2) C(4) -178.10(10) yes N(2) C(1) C(2) C(3) -177.20(10) yes N(2) C(1) C(2) C(4) 1.5(2) yes _journal_paper_doi 10.1107/S0108270195015721