#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003665.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_2003665 loop_ _publ_author_name 'Casas, J. S.' 'Casti\~neiras, A.' 'Mart\'inez, G.' 'Sordo, J.' 'Varela, J. M.' _publ_section_title ; 1,1'-Dimethyl-4,5'-dinitro-2,2'-biimidazole, C~8~H~8~N~6~O~4~ ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1414 _journal_page_last 1416 _journal_paper_doi 10.1107/S0108270194014915 _journal_volume 51 _journal_year 1995 _chemical_compound_source ;Single crystals were obtained by slow evaporation of an aqueous ethanol solution. ; _chemical_formula_moiety 'C8 H8 N6 O4' _chemical_formula_sum 'C8 H8 N6 O4' _chemical_formula_weight 252.19 _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_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 109.54(1) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 10.809(2) _cell_length_b 9.581(2) _cell_length_c 10.986(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 13.2 _cell_measurement_theta_min 5.5 _cell_volume 1072.2(4) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 3439 _diffrn_reflns_theta_max 30 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 120 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.12 _exptl_absorpt_correction_T_max 1.039 _exptl_absorpt_correction_T_min 0.986 _exptl_absorpt_correction_type 'empirical, \y scan (Walker & Stuart, 1983)' _exptl_crystal_colour amber _exptl_crystal_density_diffrn 1.562 _exptl_crystal_description prismatic _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.18 _refine_diff_density_min -0.23 _refine_ls_extinction_coef 9.84E-8 _refine_ls_extinction_method 'Zachariasen (1963)' _refine_ls_goodness_of_fit_obs 1.11 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 164 _refine_ls_number_reflns 876 _refine_ls_R_factor_obs 0.0515 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0524 _reflns_number_observed 876 _reflns_number_total 3135 _reflns_observed_criterion I>3\s(I) _cod_data_source_file hr1036.cif _cod_data_source_block hr1036a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F)]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1072.1(6) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2003665 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 O151 .4764(5) .2873(6) .6244(5) .079(4) O152 .5166(4) .0943(5) .7325(4) .060(3) O241 1.1180(4) -.4158(4) .5048(4) .028(2) O242 1.0915(4) -.3661(5) .6879(4) .034(3) N11 .6824(4) .0128(5) .5930(4) .042(2) N13 .7258(4) .1450(5) .4441(4) .053(3) N15 .5307(4) .1741(6) .6518(4) .070(4) N21 .8548(4) -.0970(5) .3690(4) .045(3) N23 .9058(4) -.1712(5) .5722(4) .044(2) N24 1.0670(4) -.3490(5) .5716(4) .051(3) C11 .6861(5) -.1047(7) .6797(5) .056(4) C12 .7472(4) .0238(6) .5073(4) .037(3) C14 .6435(5) .2172(7) .4909(6) .053(4) C15 .6167(5) .1378(6) .5819(5) .044(3) C21 .7958(6) -.0199(7) .2468(5) .058(4) C22 .8340(5) -.0816(6) .4853(5) .036(3) C24 .9724(4) -.2426(6) .5079(5) .037(3) C25 .9446(5) -.2011(6) .3841(5) .043(3) H14 .6113 .3339 .4726 4.0 H25 .9726 -.2226 .3066 4.0 H111 .7207 -.1933 .6386 4.0 H112 .6013 -.1256 .6853 4.0 H113 .7451 -.0883 .7660 4.0 H211 .8339 -.0566 .1679 4.0 H212 .6953 -.0292 .2226 4.0 H213 .8152 .0791 .2538 4.0 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 C11 N11 C12 127.2(5) yes C11 N11 C15 128.7(5) yes C12 N11 C15 104.1(4) yes C12 N13 C14 105.7(5) yes O151 N15 O152 124.8(6) yes O151 N15 C15 115.3(5) yes O152 N15 C15 119.9(5) yes C21 N21 C22 129.5(5) yes C21 N21 C25 123.4(5) yes C22 N21 C25 107.2(5) yes C22 N23 C24 103.7(4) yes O241 N24 O242 124.6(4) yes O241 N24 C24 117.5(4) yes O242 N24 C24 118.0(5) yes N11 C12 N13 112.9(5) yes N11 C12 C22 125.2(5) yes N13 C12 C22 121.9(6) yes N13 C14 C15 108.7(5) yes N11 C15 N15 124.9(5) yes N11 C15 C14 108.7(5) yes N15 C15 C14 126.4(5) yes N21 C22 N23 111.2(5) yes N21 C22 C12 122.9(4) yes N23 C22 C12 125.8(5) yes N23 C24 N24 121.2(4) yes N23 C24 C25 113.6(5) yes N24 C24 C25 125.3(5) yes N21 C25 C24 104.4(5) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O151 N15 1.223(8) yes O152 N15 1.218(7) yes O241 N24 1.235(7) yes O242 N24 1.226(6) yes N11 C11 1.467(7) yes N11 C12 1.352(7) yes N11 C15 1.377(7) yes N13 C12 1.333(7) yes N13 C14 1.356(8) yes N15 C15 1.433(8) yes N21 C21 1.477(7) yes N21 C22 1.377(7) yes N21 C25 1.363(8) yes N23 C22 1.324(7) yes N23 C24 1.351(7) yes N24 C24 1.448(6) yes C12 C22 1.453(8) yes C14 C15 1.363(9) yes C24 C25 1.351(7) yes C11 H111 1.085(6) no C11 H112 .960(6) no C11 H113 .962(5) no C14 H14 1.169(6) no C21 H211 1.134(6) no C21 H212 1.032(6) no C21 H213 .969(7) no C25 H25 1.015(6) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 101928479