#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004924.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_2004924 loop_ _publ_author_name 'Parker, O. J.' 'Wolther, M. P.' 'Breneman, G. L.' _publ_section_title ; Di-\m-isocyanato-bis[isocyanato(1,10-phenanthroline)copper(II)] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1089 _journal_page_last 1091 _journal_paper_doi 10.1107/S0108270195016799 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Cu2 (NCO)4 (C12 H8 N2)2]' _chemical_formula_moiety 'C28 H16 Cu2 N8 O4' _chemical_formula_structural '(Cu (N C O)2 (C12 N2 H8))2' _chemical_formula_sum 'C28 H16 Cu2 N8 O4' _chemical_formula_weight 655.58 _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 ; Cromer & Mann (1968) and International Tables for X-ray Crystallography (1974, Vol. IV) ; _cell_angle_alpha 90 _cell_angle_beta 118.98(1) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.852(2) _cell_length_b 13.714(2) _cell_length_c 13.265(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 22.48 _cell_measurement_theta_min 8.93 _cell_volume 1249.6(5) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 1990)' _computing_publication_material MolEN _computing_structure_refinement MolEN _computing_structure_solution MolEN _diffrn_measurement_device 'Enraf Nonius CAD-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2303 _diffrn_reflns_theta_max 25.0 _diffrn_standards_decay_% 0.80 _diffrn_standards_interval_time 167 _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 1.76 _exptl_absorpt_correction_T_max 0.997 _exptl_absorpt_correction_T_min 0.870 _exptl_absorpt_correction_type '\y scan' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.743 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.57 _refine_diff_density_min -0.24 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.44 _refine_ls_hydrogen_treatment 'H atoms refined as riding' _refine_ls_number_parameters 222 _refine_ls_number_reflns 1814 _refine_ls_R_factor_obs 0.028 _refine_ls_shift/esd_max 0.03 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0004F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.036 _reflns_number_observed 1814 _reflns_number_total 2085 _reflns_observed_criterion I>3\s(I) _cod_data_source_file pt1036.cif _cod_data_source_block CuPhen _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) + 0.0004F^2^]' 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) + 0.0004F^2^]'. 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 2004924 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,1/2-y,1/2+z -x,-1/2+y,-1/2-z 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 Cu 0.03330(10) 0.04020(10) 0.03760(10) -0.00160(10) 0.01800(8) -0.00250(10) O1 0.1340(10) 0.0580(10) 0.0920(10) -0.0360(10) 0.0573(9) -0.0309(9) O2 0.116(2) 0.118(2) 0.0401(9) -0.0160(10) 0.0170(10) -0.0070(10) N1 0.0448(8) 0.0410(10) 0.0578(8) -0.0054(8) 0.0279(6) -0.0045(8) N2 0.0500(10) 0.0700(10) 0.0418(8) -0.0039(9) 0.0189(7) -0.0063(9) N3 0.0343(7) 0.0420(10) 0.0389(7) 0.0011(6) 0.0186(5) 0.0000(6) N4 0.0350(7) 0.0436(9) 0.0412(7) 0.0017(7) 0.0220(5) 0.0026(7) C1 0.0460(10) 0.0530(10) 0.0411(9) -0.0040(10) 0.0215(7) -0.0060(10) C2 0.0500(10) 0.0460(10) 0.0460(10) -0.0020(9) 0.0210(8) 0.0005(9) C3 0.0450(10) 0.0490(10) 0.0490(10) 0.0037(9) 0.0246(7) 0.0093(9) C4 0.0530(10) 0.0670(10) 0.0460(10) 0.0110(10) 0.0247(7) 0.0160(10) C5 0.0400(10) 0.077(2) 0.0365(9) 0.0080(10) 0.0150(7) -0.0010(10) C6 0.0395(9) 0.0530(10) 0.0417(9) 0.0037(9) 0.0204(7) -0.0086(9) C7 0.0410(10) 0.0640(10) 0.0520(10) -0.0060(10) 0.0157(8) -0.0190(10) C8 0.0490(10) 0.0490(10) 0.0700(10) -0.0110(10) 0.0291(8) -0.0160(10) C9 0.0439(9) 0.0430(10) 0.0590(10) -0.0027(9) 0.0302(7) -0.0058(9) C10 0.0610(10) 0.0450(10) 0.0780(10) -0.0070(10) 0.0416(8) 0.0040(10) C11 0.0660(10) 0.0560(10) 0.0650(10) 0.0010(10) 0.0363(8) 0.0170(10) C12 0.0450(10) 0.0550(10) 0.0450(10) 0.0040(10) 0.0230(7) 0.0100(9) C13 0.0331(8) 0.0390(10) 0.0428(8) 0.0030(8) 0.0215(6) -0.0027(8) C14 0.0323(8) 0.0430(10) 0.0415(8) 0.0022(8) 0.0216(6) -0.0046(8) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Cu 0.15358(3) 0.00811(2) 0.95188(2) 2.900(6) O1 -0.0654(3) -0.2688(2) 0.9251(2) 7.38(7) O2 -0.2023(4) -0.0172(2) 0.5922(2) 7.92(8) N1 0.0354(3) -0.1078(1) 0.9807(2) 3.69(4) N2 -0.0221(3) 0.0117(2) 0.7883(2) 4.37(5) N3 0.3831(2) 0.0039(1) 1.1146(1) 2.99(4) N4 0.3058(2) 0.1260(1) 0.9443(1) 3.04(4) C1 -0.0133(3) -0.1864(2) 0.9512(2) 3.66(5) C2 -0.1083(4) -0.0034(2) 0.6937(2) 3.82(6) C3 0.4204(3) -0.0600(2) 1.1981(2) 3.72(5) C4 0.5767(3) -0.0496(2) 1.3088(2) 4.34(6) C5 0.6988(3) 0.0286(2) 1.3350(2) 4.17(6) C6 0.6630(3) 0.0982(2) 1.2489(2) 3.51(5) C7 0.7790(3) 0.1837(2) 1.2661(2) 4.33(6) C8 0.7367(3) 0.2469(2) 1.1795(2) 4.38(6) C9 0.5773(3) 0.2309(2) 1.0666(2) 3.65(5) C10 0.5250(3) 0.2935(2) 0.9723(2) 4.59(6) C11 0.3711(3) 0.2696(2) 0.8682(2) 4.78(6) C12 0.2650(3) 0.1857(2) 0.8564(2) 3.75(5) C13 0.4612(3) 0.1484(2) 1.0481(2) 2.93(5) C14 0.5041(3) 0.0815(2) 1.1400(2) 2.95(4) H3 0.337 -0.115 1.182 4.3(5) H4 0.599 -0.097 1.366 4.7(6) H5 0.806 0.036 1.410 5.0(6) H7 0.887 0.196 1.340 5.1(6) H8 0.815 0.304 1.194 5.6(6) H10 0.596 0.352 0.981 5.5(6) H11 0.337 0.311 0.803 6.0(7) H12 0.159 0.170 0.783 4.8(6) 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 _geom_angle_publ_flag N1 Cu N2 . 95.27(9) yes N1 Cu N3 . 91.70(8) yes N1 Cu N4 . 172.26(8) yes N2 Cu N3 . 167.98(9) yes N2 Cu N4 . 92.35(9) yes N3 Cu N4 . 80.56(7) yes Cu N1 C1 . 143.3(2) yes Cu N2 C2 . 166.3(2) yes Cu N3 C3 . 128.8(2) yes Cu N3 C14 . 113.3(2) yes C3 N3 C14 . 117.8(2) yes Cu N4 C12 . 129.2(2) yes Cu N4 C13 . 112.80(10) yes C12 N4 C13 . 117.7(2) yes O1 C1 N1 . 176.7(3) yes O2 C2 N2 . 178.3(3) yes N3 C3 C4 . 122.5(2) yes C3 C4 C5 . 120.0(2) yes C4 C5 C6 . 119.1(2) yes C5 C6 C14 . 117.0(2) yes C5 C6 C7 . 124.3(2) yes C7 C6 C14 . 118.6(2) yes C6 C7 C8 . 121.1(2) yes C7 C8 C9 . 121.6(2) yes C8 C9 C10 . 124.6(2) yes C8 C9 C13 . 118.3(2) yes C10 C9 C13 . 117.0(2) yes C9 C10 C11 . 119.2(3) yes C10 C11 C12 . 120.3(3) yes N4 C12 C11 . 122.4(3) yes N4 C13 C9 . 123.3(2) yes N4 C13 C14 . 116.3(2) yes C9 C13 C14 . 120.4(2) yes N3 C14 C6 . 123.6(2) yes N3 C14 C13 . 116.4(2) yes C6 C14 C13 . 120.0(2) yes Cu N1 Cu 2_557 92.59(8) yes Cu N1 C1 2_557 118.9(2) yes N1 Cu N1 2_557 87.41(8) yes N1 Cu N2 2_557 99.49(9) yes N1 Cu N3 2_557 90.58(8) yes N1 Cu N4 2_557 92.73(7) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu Cu . 2_557 3.2373(5) yes Cu N1 . . 1.970(2) yes Cu N2 . . 1.927(2) yes Cu N3 . . 2.035(2) yes Cu N4 . . 2.042(2) yes O1 C1 . . 1.193(3) yes Cu N1 2_557 . 2.481(2) yes O2 C2 . . 1.196(4) yes N1 C1 . . 1.147(3) yes N2 C2 . . 1.119(4) yes N3 C3 . . 1.329(3) yes N3 C14 . . 1.356(3) yes N4 C12 . . 1.330(3) yes N4 C13 . . 1.360(3) yes C3 C4 . . 1.391(4) yes C4 C5 . . 1.366(4) yes C5 C6 . . 1.409(4) yes C6 C7 . . 1.434(4) yes C6 C14 . . 1.396(3) yes C7 C8 . . 1.346(4) yes C8 C9 . . 1.428(4) yes C9 C10 . . 1.405(4) yes C9 C13 . . 1.398(3) yes C10 C11 . . 1.363(4) yes C11 C12 . . 1.385(4) yes C13 C14 . . 1.430(3) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139054928