#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/05/2200513.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_2200513 loop_ _publ_author_name 'Breneman, Gary L.' 'Howald, Carl W.' 'Parker, O. Jerry' _publ_section_title ; Second crystal form of dinitrito(1,10-phenanthroline)copper(II) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m286 _journal_page_last m287 _journal_paper_doi 10.1107/S1600536801007863 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Cu (N O2)2 (C12 H8 N2)]' _chemical_formula_moiety 'C12 H8 Cu N4 O4' _chemical_formula_structural 'Cu(N O2)2(C12 H8 N2)' _chemical_formula_sum 'C12 H8 Cu N4 O4' _chemical_formula_weight 335.76 _space_group_IT_number 60 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _atom_type_scat_source ; Cromer and Mann (1968) International Tables for X-ray Crystallography (1974, Vol. IV) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.7730(10) _cell_length_b 17.404(2) _cell_length_c 7.4400(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 22.88 _cell_measurement_theta_min 20.24 _cell_volume 1265.5(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Schagen et al., 1989)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics SHELXTL/PC _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXTL/PC (Siemens, 1990)' _diffrn_measured_fraction_theta_full .998 _diffrn_measured_fraction_theta_max .998 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q/2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0186 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1054 _diffrn_reflns_theta_max 23.0 _diffrn_standards_decay_% .25 _diffrn_standards_interval_time 167 _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 1.754 _exptl_absorpt_correction_T_max .875 _exptl_absorpt_correction_T_min .445 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(MolEN; Fair, 1990)' _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.763 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_size_max .50 _exptl_crystal_size_mid .50 _exptl_crystal_size_min .08 _refine_diff_density_max .309 _refine_diff_density_min -.293 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 96 _refine_ls_number_reflns 875 _refine_ls_R_factor_gt .0369 _refine_ls_shift/su_max .001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.6552] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .109 _reflns_number_gt 813 _reflns_number_total 875 _reflns_threshold_expression I>2\s(I) _cod_data_source_file om6023.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 1265.4(3) _cod_database_code 2200513 _cod_database_fobs_code 2200513 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '1/2-x, 1/2-y, 1/2+z' '-x, y, 1/2-z' '1/2+x, 1/2-y, -z' '-x, -y, -z' '1/2+x, 1/2+y, 1/2-z' 'x, -y, 1/2+z' '1/2-x, 1/2+y, 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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu .5000 .71045(3) .2500 .0510(3) Uani d S 1 . . Cu O1 .3632(3) .79139(13) .1925(5) .0793(8) Uani d . 1 . . O O2 .4682(4) .7684(2) -.0416(5) .1065(10) Uani d . 1 . . O N1 .3700(2) .62416(14) .2029(3) .0460(6) Uani d . 1 . . N N2 .3842(4) .80593(18) .0326(6) .0833(10) Uani d . 1 . . N C1 .2404(3) .62665(19) .1528(5) .0567(8) Uani d . 1 . . C H1A .2003 .6763 .1334 .080 Uiso d R 1 . . H C2 .1643(3) .5600(2) .1228(5) .0643(9) Uani d . 1 . . C H2A .0699 .5634 .0873 .080 Uiso d R 1 . . H C3 .2229(3) .4903(2) .1439(4) .0608(9) Uani d . 1 . . C H3A .1727 .4439 .1216 .080 Uiso d R 1 . . H C4 .3608(3) .48441(16) .1971(4) .0476(7) Uani d . 1 . . C C5 .4332(4) .41433(19) .2244(4) .0594(9) Uani d . 1 . . C H5A .3774 .3699 .2028 .080 Uiso d R 1 . . H C6 .4295(3) .55400(16) .2238(3) .0416(7) Uani d . 1 . . C 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 .0507(5) .0292(4) .0731(5) .000 .0010(2) .000 O1 .078(2) .0480(16) .112(2) .0169(12) .0033(19) -.0030(14) O2 .143(3) .089(2) .087(2) -.007(2) .017(2) .014(2) N1 .0418(15) .0362(14) .0601(15) .0018(11) .0059(11) -.0040(11) N2 .111(3) .0518(17) .087(3) .0098(18) -.006(2) .0109(18) C1 .0487(18) .0509(19) .070(2) .0061(14) .0014(16) -.0048(15) C2 .0447(17) .074(2) .074(2) -.0056(16) -.0009(15) -.0115(17) C3 .058(2) .055(2) .070(2) -.0166(16) -.0008(15) -.0086(16) C4 .0570(18) .0385(17) .0473(16) -.0061(13) .0065(14) -.0050(12) C5 .080(2) .0354(17) .063(2) -.0107(17) .0047(17) -.0045(14) C6 .0451(16) .0351(16) .0448(16) .0011(14) .0082(11) .0005(11) 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 O1 Cu N1 93.91(12) yes O1 Cu O2 54.79(15) yes N1 Cu O2 94.32(12) yes N2 O1 Cu 104.0(2) yes N2 O2 Cu 84.3(3) yes C1 N1 C6 118.1(3) ? C1 N1 Cu 129.4(2) yes C6 N1 Cu 112.53(19) yes O2 N2 O1 116.8(4) no N1 C1 C2 121.9(3) no N1 C1 H1A 117.6 no C2 C1 H1A 120.5 no C3 C2 C1 120.2(3) no C3 C2 H2A 119.6 no C1 C2 H2A 120.2 no C2 C3 C4 120.3(3) no C2 C3 H3A 121.3 no C4 C3 H3A 118.4 no C6 C4 C3 115.8(3) no C6 C4 C5 118.9(3) no C3 C4 C5 125.3(3) no C4 C5 H5A 112.6 no N1 C6 C4 123.8(3) no 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 Cu O1 . 1.987(3) yes Cu N1 . 1.997(2) yes Cu O2 . 2.410(4) yes O1 N2 . 1.231(5) yes O2 N2 . 1.184(5) yes N1 C1 . 1.319(4) no N1 C6 . 1.361(4) no C1 C2 . 1.395(5) no C1 H1A . .9600 no C2 C3 . 1.349(5) no C2 H2A . .9600 no C3 C4 . 1.407(5) no C3 H3A . .9600 no C4 C6 . 1.398(4) no C4 C5 . 1.424(5) no C5 H5A . .9600 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139056967