#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006232.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_2006232 loop_ _publ_author_name 'Ko\trans-Bis(cyanamidonitrato-N:O)bis(imidazole-N^3^)copper(II), [Cu(CN~3~O~2~)~2~(C~3~H~4~N~2~)~2~] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 703 _journal_page_last 705 _journal_paper_doi 10.1107/S010827019700111X _journal_volume 53 _journal_year 1997 _chemical_formula_moiety '[Cu (C N3 O2)2 (C3 H4 N2)2 ]' _chemical_formula_sum 'C8 H8 Cu N10 O4' _chemical_formula_weight 371.76 _chemical_name_systematic ; Bis(cyanamidonitrate)bis(imidazole) copper(II) complex, C~8~H~8~N~10~O~4~Cu~1~ ; _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' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 96.58(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.797(2) _cell_length_b 13.558(6) _cell_length_c 7.217(2) _cell_measurement_reflns_used 21 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.4 _cell_measurement_theta_min 5.0 _cell_volume 660.7(4) _computing_molecular_graphics 'ORTEPII (Johnson, 1971)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990) (Patterson methods)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'SYNTEX P2~1~' _diffrn_measurement_method \q/2\q _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 0.0180 _diffrn_reflns_av_sigmaI/netI 0.0648 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2363 _diffrn_reflns_theta_max 32.01 _diffrn_reflns_theta_min 3.00 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.696 _exptl_absorpt_correction_T_max 0.712 _exptl_absorpt_correction_T_min 0.562 _exptl_absorpt_correction_type 'empirical via \y-scan (North, Phillips & Mathews, 1968)' _exptl_crystal_colour green-blue _exptl_crystal_density_diffrn 1.869 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 374 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.83 _refine_diff_density_min -0.45 _refine_ls_extinction_coef 0.009(3) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 0.975 _refine_ls_goodness_of_fit_obs 1.174 _refine_ls_hydrogen_treatment 'H atoms riding on C or N atoms' _refine_ls_matrix_type full _refine_ls_number_parameters 107 _refine_ls_number_reflns 1937 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.975 _refine_ls_restrained_S_obs 1.174 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_obs .0359 _refine_ls_shift/esd_max -0.03 _refine_ls_shift/esd_mean 0.006 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[s^2^(Fo^2^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1020 _refine_ls_wR_factor_obs .0963 _reflns_number_observed 1227 _reflns_number_total 1937 _reflns_observed_criterion >2sigma(I) _cod_data_source_file mu1302.cif _cod_data_source_block je09 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[s^2^(Fo^2^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2006232 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Cu1 .0230(2) .0218(2) .0332(3) -.0014(2) .0125(2) -.0014(2) N2 .0257(10) .0242(10) .0329(13) -.0036(8) .0094(9) -.0013(9) C3 .0324(11) .0256(11) .048(2) .0029(13) .0096(12) .002(2) C4 .048(2) .0248(13) .043(2) -.0044(12) .0064(14) .0008(13) N5 .0356(13) .0350(13) .066(2) -.0169(10) .0083(13) -.0044(13) C6 .0272(12) .0362(15) .053(2) -.0044(11) .0103(13) -.0060(14) N7 .0267(10) .0298(12) .0410(14) .0000(9) .0131(10) -.0017(11) C8 .0219(10) .0267(12) .035(2) -.0006(9) .0031(11) .0032(12) N9 .0268(11) .0458(14) .0365(14) .0133(10) .0087(10) .0009(12) N10 .0241(10) .0375(12) .0387(14) .0023(9) .0099(10) -.0014(11) O11 .0353(10) .0470(12) .0476(13) .0157(9) .0039(9) .0054(11) O12 .0492(13) .095(2) .0408(14) .0268(13) .0201(11) -.0067(14) 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 _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cu1 .5000 .5000 0 .02531(15) Uani d S 1 . Cu N2 .4019(3) .3659(2) -.0008(3) .0271(5) Uani d . 1 . N C3 .4973(4) .2789(2) -.0093(5) .0350(6) Uani d . 1 . C H3 .6322(4) .2735(2) -.0185(5) .042 Uiso calc R 1 . H C4 .3790(4) .2030(2) -.0032(4) .0384(7) Uani d . 1 . C H4 .4092(4) .1362(2) -.0083(4) .046 Uiso calc R 1 . H N5 .2098(4) .2440(2) .0116(4) .0452(7) Uani d . 1 . N H5 .1010(4) .2127(2) .0192(4) .054 Uiso calc R 1 . H C6 .2285(4) .3414(2) .0134(5) .0384(7) Uani d . 1 . C H6 .1253(4) .3853(2) .0239(5) .046 Uiso calc R 1 . H N7 .3053(3) .5434(2) .1734(4) .0318(5) Uani d . 1 . N C8 .2286(3) .5708(2) .3000(4) .0278(6) Uani d . 1 . C N9 .1258(3) .6099(2) .4287(4) .0360(6) Uani d . 1 . N N10 .1844(3) .5830(2) .6158(4) .0330(5) Uani d . 1 . N O11 .3172(3) .5269(2) .6535(3) .0433(5) Uani d . 1 . O O12 .1007(3) .6198(2) .7447(3) .0603(8) Uani d . 1 . O loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 Cu1 N2 . 3_665 180.0 ? N2 Cu1 N7 . . 91.50(10) yes N2 Cu1 O11 . 1_554 90.10(10) yes N7 Cu1 O11 . 1_554 105.80(10) yes N2 Cu1 N7 3_665 . 88.52(9) ? N2 Cu1 N7 . 3_665 88.52(9) ? N2 Cu1 N7 3_665 3_665 91.48(9) ? N7 Cu1 N7 . 3_665 180.0 ? C6 N2 C3 . . 103.6(2) ? C6 N2 Cu1 . . 125.6(2) ? C3 N2 Cu1 . . 130.8(2) ? C4 C3 N2 . . 112.6(3) ? C4 C3 C6 . . 76.4(2) ? N2 C3 C6 . . 36.30(13) ? C4 C3 H3 . . 123.7(2) ? N2 C3 H3 . . 123.67(14) ? C6 C3 H3 . . 159.96(11) ? N5 C4 C3 . . 102.7(3) ? N5 C4 H4 . . 128.6(2) ? C3 C4 H4 . . 128.6(2) ? C4 N5 C6 . . 110.1(2) ? C4 N5 H5 . . 124.9(2) ? C6 N5 H5 . . 124.9(2) ? N2 C6 N5 . . 110.9(3) ? N2 C6 C3 . . 40.1(2) ? N5 C6 C3 . . 70.8(2) ? N2 C6 H6 . . 124.5(2) ? N5 C6 H6 . . 124.5(2) ? C3 C6 H6 . . 164.67(11) ? C8 N7 Cu1 . . 165.5(2) yes N7 C8 N9 . . 172.3(3) yes C8 N9 N10 . . 116.8(2) yes O11 N10 O12 . . 119.0(3) yes O11 N10 N9 . . 120.6(2) yes O12 N10 N9 . . 120.5(2) ? N10 O11 Cu1 . 1_556 123.9(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 N2 . 1.936(2) yes Cu1 N2 3_665 1.936(2) ? Cu1 N7 . 2.011(2) yes Cu1 N7 3_665 2.011(2) ? Cu1 O11 1_554 2.687(3) yes N2 C6 . 1.241(3) yes N2 C3 . 1.351(3) yes C3 C4 . 1.310(4) yes C3 C6 . 2.037(4) ? C3 H3 . .93 ? C4 N5 . 1.292(4) yes C4 H4 . .93 ? N5 C6 . 1.326(4) yes N5 H5 . .86 ? C6 H6 . .93 ? N7 C8 . 1.163(4) yes C8 N9 . 1.335(4) yes N9 N10 . 1.411(3) yes N10 O11 . 1.188(3) yes N10 O12 . 1.249(3) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139055537