#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/87/2008763.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_2008763 loop_ _publ_author_name 'Namouchi Cherni, Saoussen' 'Driss, Ahmed' 'Jouini, Tahar' _publ_section_title ; Tetraaqua(1,10-phenanthroline-N,N)nickel(II) dinitrate monohydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1248 _journal_page_last 1250 _journal_paper_doi 10.1107/S0108270199004874 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety '[Ni(C12 H8 N2 )(H2 O)4](NO3 )2 , H2 O' _chemical_formula_structural Ni[(C12H8N2)(H2O)4](NO3-)2.H2O _chemical_formula_sum 'C12 H18 N4 Ni O11' _chemical_formula_weight 453.01 _chemical_name_systematic ; Tetraaqua(1,10-Phenanthroline)Nickel(II) Dinitrate Monohydrate ; _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 94.710(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.7830(10) _cell_length_b 13.629(2) _cell_length_c 15.411(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 15.82 _cell_measurement_theta_min 10.77 _cell_volume 1838.5(4) _computing_cell_refinement 'CAD4 EXPRESS' _computing_data_collection 'CAD4 EXPRESS (Duisenberg, 1992; Mac\'i\2\s(I) _[local]_cod_data_source_file cf1300.cif _[local]_cod_data_source_block cher12 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.0044P] 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^)+(0.0343P)^2^+1.0044P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1838.6(5) _cod_database_code 2008763 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 Ni1 0.0381(2) 0.0280(2) 0.0360(2) 0.00340(10) -0.00400(10) 0.00000(10) OW1 0.0410(10) 0.0430(10) 0.0450(10) 0.0020(10) -0.0008(9) 0.0000(10) OW2 0.0660(10) 0.0300(10) 0.0420(10) 0.0060(9) -0.0080(10) 0.0000(9) OW3 0.0410(10) 0.0580(10) 0.0500(10) 0.0030(10) -0.0060(10) -0.0150(10) OW4 0.0500(10) 0.0490(10) 0.0420(10) 0.0110(10) 0.0000(10) 0.0030(10) O1 0.0560(10) 0.0380(10) 0.130(2) 0.0020(10) -0.0020(10) -0.0240(10) O2 0.0460(10) 0.0570(10) 0.0710(10) 0.0140(10) -0.0060(10) -0.0030(10) O3 0.0490(10) 0.0510(10) 0.096(2) 0.0010(10) -0.0110(10) -0.0260(10) O4 0.139(2) 0.0550(10) 0.0570(10) 0.028(2) -0.0270(10) -0.0130(10) O5 0.0560(10) 0.079(2) 0.0510(10) -0.0120(10) 0.0030(10) -0.0080(10) O6 0.0670(10) 0.098(2) 0.0530(10) -0.0200(10) -0.0170(10) 0.01670(10) N1 0.0420(10) 0.0290(10) 0.0390(10) -0.0003(9) -0.0030(10) -0.0008(9) N2 0.0370(10) 0.0280(10) 0.0400(10) 0.0028(9) 0.0019(9) 0.0011(9) N3 0.0420(10) 0.0370(10) 0.0540(10) 0.0020(10) 0.0040(10) -0.0050(10) N4 0.058(2) 0.052(2) 0.0420(10) -0.0020(10) -0.0010(10) 0.0050(10) C1 0.056(2) 0.035(2) 0.048(2) -0.0040(10) -0.0040(10) 0.0000(10) C2 0.060(2) 0.049(2) 0.053(2) -0.016(2) -0.0090(10) -0.0060(10) C3 0.053(2) 0.062(2) 0.043(2) -0.009(2) -0.0110(10) -0.0020(10) C4 0.0400(10) 0.048(2) 0.0360(10) 0.0030(10) -0.0020(10) 0.0010(10) C5 0.0370(10) 0.0340(10) 0.0340(10) 0.0040(10) 0.0030(10) 0.0010(10) C6 0.0360(10) 0.0330(10) 0.0340(10) 0.0030(10) 0.0040(10) 0.0010(10) C7 0.0440(10) 0.0340(10) 0.0400(10) 0.0080(10) 0.0080(10) 0.0030(10) C8 0.057(2) 0.044(2) 0.044(2) 0.0140(10) 0.0040(10) 0.0120(10) C9 0.046(2) 0.062(2) 0.043(2) 0.0120(10) -0.0090(10) 0.0070(10) C10 0.058(2) 0.0310(10) 0.055(2) 0.0050(10) 0.0130(10) 0.0060(10) C11 0.053(2) 0.033(2) 0.059(2) -0.0040(10) 0.0070(10) -0.0040(10) C12 0.0410(10) 0.038(2) 0.050(2) -0.0020(10) -0.0010(10) 0.0000(10) OW5 0.114(2) 0.0500(10) 0.056(2) -0.0110(10) -0.005(2) -0.0050(10) 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 Ni1 0.24748(4) 0.23193(2) 0.02447(2) 0.03440(10) Uani d . 1 . Ni OW1 0.1013(3) 0.2393(2) 0.12590(10) 0.0434(5) Uani d . 1 . O OW2 0.2665(3) 0.08540(10) 0.05610(10) 0.0464(5) Uani d . 1 . O OW3 0.4238(3) 0.2639(2) 0.1159(2) 0.0502(5) Uani d . 1 . O OW4 0.4079(3) 0.2080(2) -0.06740(10) 0.0472(5) Uani d . 1 . O O1 0.7205(3) 0.2198(2) 0.0823(2) 0.0756(8) Uani d . 1 . O O2 0.8668(2) 0.0946(2) 0.08030(10) 0.0590(6) Uani d . 1 . O O3 0.6364(2) 0.0883(2) 0.0191(2) 0.0665(7) Uani d . 1 . O O4 0.4051(4) 0.0494(2) 0.2221(2) 0.0857(9) Uani d . 1 . O O5 0.2813(3) 0.1707(2) 0.27360(10) 0.0622(6) Uani d . 1 . O O6 0.4870(3) 0.1194(2) 0.34250(10) 0.0738(7) Uani d . 1 . O N1 0.0660(2) 0.21530(10) -0.06870(10) 0.0371(5) Uani d . 1 . N N2 0.2163(2) 0.3773(2) -0.01160(10) 0.0354(5) Uani d . 1 . N N3 0.7420(3) 0.1337(2) 0.0610(2) 0.0443(5) Uani d . 1 . N N4 0.3909(3) 0.1134(2) 0.2793(2) 0.0514(6) Uani d . 1 . N C1 -0.0056(4) 0.1345(2) -0.0972(2) 0.0469(7) Uani d . 1 . C C2 -0.1285(4) 0.1361(2) -0.1603(2) 0.0547(8) Uani d . 1 . C C3 -0.1783(4) 0.2231(2) -0.1957(2) 0.0535(8) Uani d . 1 . C C4 -0.1050(3) 0.3106(2) -0.1683(2) 0.0419(6) Uani d . 1 . C C5 0.0177(3) 0.3030(2) -0.1041(2) 0.0351(5) Uani d . 1 . C C6 0.1000(3) 0.3895(2) -0.0742(2) 0.0342(5) Uani d . 1 . C C7 0.0594(3) 0.4816(2) -0.1106(2) 0.0392(6) Uani d . 1 . C C8 -0.0672(4) 0.4866(2) -0.1758(2) 0.0482(7) Uani d . 1 . C C9 -0.1445(4) 0.4063(3) -0.2024(2) 0.0511(8) Uani d . 1 . C C10 0.1462(3) 0.5625(2) -0.0803(2) 0.0475(7) Uani d . 1 . C C11 0.2627(4) 0.5498(2) -0.0173(2) 0.0485(7) Uani d . 1 . C C12 0.2943(3) 0.4562(2) 0.0161(2) 0.0431(6) Uani d . 1 . C OW5 0.4000(4) 0.3850(2) 0.2514(2) 0.0741(8) Uani d . 1 . O HC1 0.032(3) 0.078(2) -0.071(2) 0.050(8) Uiso d . 1 . H HC2 -0.178(3) 0.079(2) -0.176(2) 0.061(9) Uiso d . 1 . H HC3 -0.263(3) 0.225(2) -0.237(2) 0.059(9) Uiso d . 1 . H HC8 -0.094(3) 0.550(2) -0.197(2) 0.052(8) Uiso d . 1 . H HC9 -0.227(3) 0.409(2) -0.239(2) 0.053(9) Uiso d . 1 . H HC10 0.121(3) 0.626(2) -0.104(2) 0.051(8) Uiso d . 1 . H HC11 0.316(3) 0.601(2) 0.001(2) 0.054(9) Uiso d . 1 . H HC12 0.372(3) 0.446(2) 0.057(2) 0.036(7) Uiso d . 1 . H H1W1 0.144(4) 0.220(2) 0.171(2) 0.050(10) Uiso d . 1 . H H2W1 0.029(4) 0.209(3) 0.115(2) 0.070(10) Uiso d . 1 . H H1W2 0.309(4) 0.073(2) 0.104(2) 0.060(10) Uiso d . 1 . H H2W2 0.302(4) 0.040(3) 0.022(3) 0.100(10) Uiso d . 1 . H H1W3 0.508(4) 0.256(2) 0.1088(2) 0.060(10) Uiso d . 1 . H H2W3 0.420(4) 0.302(3) 0.161(2) 0.070(10) Uiso d . 1 . H H1W4 0.433(4) 0.256(3) -0.096(2) 0.070(10) Uiso d . 1 . H H2W4 0.480(4) 0.185(2) -0.043(2) 0.050(10) Uiso d . 1 . H H1W5 0.458(4) 0.435(3) 0.260(2) 0.080(10) Uiso d . 1 . H H2W5 0.389(5) 0.371(4) 0.302(3) 0.11(2) Uiso d . 1 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 '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' 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' 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 OW3 Ni1 OW2 90.11(9) y OW3 Ni1 N1 173.99(9) y OW2 Ni1 N1 95.81(8) y OW3 Ni1 N2 93.25(9) y OW2 Ni1 N2 176.58(8) y N1 Ni1 N2 80.83(8) y OW3 Ni1 OW4 89.10(10) y OW2 Ni1 OW4 87.90(10) y N1 Ni1 OW4 92.12(9) y N2 Ni1 OW4 92.81(9) y OW3 Ni1 OW1 87.30(10) y OW2 Ni1 OW1 85.04(9) y N1 Ni1 OW1 92.19(9) y N2 Ni1 OW1 94.48(8) y OW4 Ni1 OW1 172.04(9) y Ni1 OW1 H1W1 111(2) n Ni1 OW1 H2W1 111(3) n H1W1 OW1 H2W1 109(4) n Ni1 OW2 H1W2 116(2) n Ni1 OW2 H2W2 124(3) n H1W2 OW2 H2W2 104(3) n Ni1 OW3 H1W3 124(3) n Ni1 OW3 H2W3 126(2) n H1W3 OW3 H2W3 108(3) n Ni1 OW4 H1W4 117(2) n Ni1 OW4 H2W4 107(2) n H1W4 OW4 H2W4 109(3) n C1 N1 C5 118.2(2) n C1 N1 Ni1 129.6(2) n C5 N1 Ni1 112.2(2) n C12 N2 C6 117.9(2) n C12 N2 Ni1 129.5(2) n C6 N2 Ni1 112.6(2) n O2 N3 O1 119.8(2) n O2 N3 O3 121.2(2) n O1 N3 O3 119.0(2) n O5 N4 O6 119.3(3) n O5 N4 O4 120.7(3) n O6 N4 O4 120.0(3) n N1 C1 C2 122.5(3) n N1 C1 HC1 114(2) n C2 C1 HC1 123(2) n C3 C2 C1 119.9(3) n C3 C2 HC2 121(2) n C1 C2 HC2 119(2) n C2 C3 C4 119.7(3) n C2 C3 HC3 121(2) n C4 C3 HC3 119(2) n C3 C4 C5 117.1(3) n C3 C4 C9 124.8(3) n C5 C4 C9 118.2(3) n N1 C5 C4 122.7(2) n N1 C5 C6 117.2(2) n C4 C5 C6 120.1(2) n N2 C6 C7 122.9(2) n N2 C6 C5 117.1(2) n C7 C6 C5 119.9(2) n C10 C7 C6 117.2(2) n C10 C7 C8 124.3(3) n C6 C7 C8 118.5(3) n C9 C8 C7 121.3(3) n C9 C8 HC8 122(2) n C7 C8 HC8 116(2) n C8 C9 C4 122.0(3) n C8 C9 HC9 122(2) n C4 C9 HC9 115(2) n C11 C10 C7 119.6(3) n C11 C10 HC10 122(2) n C7 C10 HC10 118(2) n C10 C11 C12 119.6(3) n C10 C11 HC11 118(2) n C12 C11 HC11 122(2) n N2 C12 C11 122.8(3) n N2 C12 HC12 117(2) n C11 C12 HC12 121(2) n H1W5 OW5 H2W5 99(4) n 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 Ni1 OW3 . 2.053(2) y Ni1 OW2 . 2.059(2) y Ni1 N1 . 2.068(2) y Ni1 N2 . 2.070(2) y Ni1 OW4 . 2.103(2) y Ni1 OW1 . 2.105(2) y OW1 H1W1 . 0.80(3) n OW1 H2W1 . 0.76(4) n OW2 H1W2 . 0.82(4) n OW2 H2W2 . 0.88(4) n OW3 H1W3 . 0.76(4) n OW3 H2W3 . 0.87(4) n OW4 H1W4 . 0.84(4) n OW4 H2W4 . 0.78(3) n O1 N3 . 1.237(3) n O2 N3 . 1.233(3) n O3 N3 . 1.250(3) n O4 N4 . 1.252(3) n O5 N4 . 1.237(3) n O6 N4 . 1.238(3) n N1 C1 . 1.325(3) n N1 C5 . 1.367(3) n N2 C12 . 1.327(3) n N2 C6 . 1.357(3) n C1 C2 . 1.393(4) n C1 HC1 . 0.92(3) n C2 C3 . 1.362(4) n C2 HC2 . 0.92(3) n C3 C4 . 1.404(4) n C3 HC3 . 0.93(3) n C4 C5 . 1.406(3) n C4 C9 . 1.437(4) n C5 C6 . 1.438(4) n C6 C7 . 1.408(3) n C7 C10 . 1.399(4) n C7 C8 . 1.439(4) n C8 C9 . 1.335(4) n C8 HC8 . 0.95(3) n C9 HC9 . 0.88(3) n C10 C11 . 1.362(4) n C10 HC10 . 0.96(3) n C11 C12 . 1.395(4) n C11 HC11 . 0.87(3) n C12 HC12 . 0.91(3) n OW5 H1W5 . 0.86(4) n OW5 H2W5 . 0.81(5) n loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag OW1 H1W1 O5 . 0.80(3) 2.03(3) 2.822(3) 171(3) y OW1 H2W1 O2 1_455 0.76(4) 2.15(4) 2.896(3) 166(4) y OW2 H1W2 O4 . 0.82(3) 1.96(4) 2.785(3) 177(3) y OW2 H2W2 O3 3_655 0.88(4) 1.95(4) 2.799(3) 160(4) y OW3 H1W3 O1 . 0.76(4) 2.00(4) 2.764(3) 173(4) y OW3 H2W3 OW5 . 0.87(4) 1.82(4) 2.684(4) 176(4) y OW4 H1W4 O6 4_565 0.84(4) 2.01(4) 2.847(4) 175(3) y OW4 H2W4 O3 . 0.78(3) 2.08(3) 2.833(3) 164(3) y OW5 H1W5 O4 2_655 0.86(4) 1.97(4) 2.830(4) 179(3) y OW5 H2W5 OW4 4_566 0.81(5) 2.28(5) 3.062(4) 161(4) y