#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/30/2013073.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_2013073 loop_ _publ_author_name 'Okabe, Nobuo' 'Muranishi, Yasunori' _publ_section_title ; Cobalt(II) and nickel(II) complexes of isoquinoline-1-carboxylate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m578 _journal_page_last m580 _journal_paper_doi 10.1107/S0108270102018942 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Ni (C10 H6 N O2)2 (H2 O)2] , 2H2 O' _chemical_formula_moiety 'C20 H16 N2 Ni O6 , 2H2 O' _chemical_formula_sum 'C20 H20 N2 Ni O8' _chemical_formula_weight 475.07 _chemical_name_systematic ; trans-Bisaquabis(isoquinoline-1-carboxylato-N,O)nickel(II) dihydrate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 97.910(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.171(2) _cell_length_b 5.351(4) _cell_length_c 15.107(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296.2 _cell_measurement_theta_max 14.6 _cell_measurement_theta_min 14.0 _cell_volume 974.5(8) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1994) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1999)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999) and DIRDIF94 (Beurskens et al., 1994)' _diffrn_measured_fraction_theta_full 1.00 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measurement_device_type 'Rigaku AFC-5R' _diffrn_measurement_method \w/2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 12 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 2573 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_standards_decay_% none _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.049 _exptl_absorpt_correction_T_max 0.949 _exptl_absorpt_correction_T_min 0.882 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.619 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 492 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.66 _refine_diff_density_min -0.48 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 142 _refine_ls_number_reflns 2225 _refine_ls_R_factor_gt 0.040 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.10P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.143 _reflns_number_gt 1620 _reflns_number_total 2225 _reflns_threshold_expression I>2\s(I) _cod_data_source_file gg1140.cif _cod_data_source_block II _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' 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_sg_symbol_H-M 'P 21/n' _cod_database_code 2013073 _cod_database_fobs_code 2013073 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+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 _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 Ni1 0.0000 0.0000 0.0000 0.0247(2) Uani d S 1.00 . . Ni O1 -0.1028(2) 0.2786(4) -0.05260(10) 0.0326(5) Uani d . 1.00 . . O O1W 0.0552(2) 0.2349(4) 0.11080(10) 0.0357(5) Uani d . 1.00 . . O O2 -0.2785(2) 0.4003(5) -0.0681(2) 0.0458(6) Uani d . 1.00 . . O O2W 0.1974(3) 0.0143(6) 0.2515(2) 0.0637(9) Uani d . 1.00 . . O N1 -0.1374(2) -0.0804(5) 0.0581(2) 0.0257(5) Uani d . 1.00 . . N C1 -0.2225(2) 0.0763(6) 0.0376(2) 0.0254(6) Uani d . 1.00 . . C C2 -0.3216(2) 0.0582(6) 0.0772(2) 0.0258(6) Uani d . 1.00 . . C C3 -0.4114(3) 0.2285(6) 0.0630(2) 0.0338(7) Uani d . 1.00 . . C C4 -0.5022(3) 0.1966(7) 0.1057(2) 0.0405(8) Uani d . 1.00 . . C C5 -0.5099(3) -0.0047(7) 0.1643(2) 0.0408(8) Uani d . 1.00 . . C C6 -0.4256(3) -0.1751(7) 0.1795(2) 0.0362(7) Uani d . 1.00 . . C C7 -0.3292(2) -0.1455(6) 0.1376(2) 0.0278(6) Uani d . 1.00 . . C C8 -0.2379(3) -0.3072(6) 0.1558(2) 0.0324(6) Uani d . 1.00 . . C C9 -0.1451(3) -0.2697(6) 0.1168(2) 0.0326(6) Uani d . 1.00 . . C C10 -0.2023(2) 0.2695(6) -0.0334(2) 0.0279(6) Uani d . 1.00 . . C H1A 0.1010 0.1598 0.1583 0.0474 Uiso calc . 1.00 . . H H1B 0.0810 0.3937 0.1041 0.0474 Uiso calc . 1.00 . . H H2A 0.2079 -0.1609 0.2525 0.0474 Uiso calc . 1.00 . . H H2B 0.1987 0.0461 0.3136 0.0474 Uiso calc . 1.00 . . H H3 -0.4084 0.3630 0.0244 0.0405 Uiso calc . 1.00 . . H H4 -0.5602 0.3106 0.0957 0.0487 Uiso calc . 1.00 . . H H5 -0.5725 -0.0221 0.1927 0.0490 Uiso calc . 1.00 . . H H6 -0.4316 -0.3100 0.2174 0.0434 Uiso calc . 1.00 . . H H8 -0.2411 -0.4408 0.1947 0.0388 Uiso calc . 1.00 . . H H9 -0.0851 -0.3769 0.1308 0.0391 Uiso calc . 1.00 . . H 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 0.0202(3) 0.0241(3) 0.0301(3) 0.0031(2) 0.0050(2) 0.0039(2) O1 0.0280(10) 0.0290(10) 0.0410(10) 0.0053(9) 0.0100(9) 0.0129(9) O1W 0.0390(10) 0.0290(10) 0.0380(10) -0.0018(10) 0.0008(9) -0.0001(9) O2 0.0320(10) 0.056(2) 0.0520(10) 0.0170(10) 0.0120(10) 0.0260(10) O2W 0.089(3) 0.052(2) 0.049(2) 0.0080(10) 0.003(2) 0.0020(10) N1 0.0230(10) 0.0250(10) 0.0290(10) 0.0030(10) 0.0033(9) 0.0045(10) C1 0.0230(10) 0.0240(10) 0.0290(10) 0.0000(10) 0.0040(10) 0.0000(10) C2 0.0210(10) 0.029(2) 0.0270(10) 0.0000(10) 0.0020(10) -0.0020(10) C3 0.031(2) 0.030(2) 0.042(2) 0.0050(10) 0.0080(10) 0.0020(10) C4 0.028(2) 0.041(2) 0.053(2) 0.0090(10) 0.0080(10) 0.000(2) C5 0.029(2) 0.051(2) 0.044(2) 0.000(2) 0.0140(10) -0.006(2) C6 0.036(2) 0.038(2) 0.036(2) -0.0050(10) 0.0110(10) 0.0000(10) C7 0.0270(10) 0.030(2) 0.0270(10) -0.0040(10) 0.0050(10) -0.0010(10) C8 0.037(2) 0.029(2) 0.0320(10) 0.0020(10) 0.0080(10) 0.0060(10) C9 0.032(2) 0.030(2) 0.0370(10) 0.0070(10) 0.0070(10) 0.0080(10) C10 0.0260(10) 0.0280(10) 0.0300(10) 0.0030(10) 0.0050(10) 0.0040(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni 0.339 1.112 ;International Tables for Crystallography (1992, 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_3 _geom_angle _geom_angle_publ_flag O1 Ni1 O1 3_555 180.0 yes O1 Ni1 O1W . 89.14(8) yes O1 Ni1 O1W 3_555 90.86(8) yes O1 Ni1 N1 . 80.00(9) yes O1 Ni1 N1 3_555 100.00(9) yes O1W Ni1 O1W 3_555 180.0 yes O1W Ni1 N1 . 88.56(9) yes O1W Ni1 N1 3_555 91.44(9) yes N1 Ni1 N1 3_555 180.0 yes Ni1 O1 C10 . 115.6(2) yes Ni1 O1W H1A . 116.1 no Ni1 O1W H1B . 122.5 no H1A O1W H1B . 107.9 no H2A O2W H2B . 100.2 no Ni1 N1 C1 . 115.0(2) yes Ni1 N1 C9 . 125.0(2) yes C1 N1 C9 . 119.9(3) no N1 C1 C2 . 122.4(3) no N1 C1 C10 . 113.1(3) no C2 C1 C10 . 124.5(3) no C1 C2 C3 . 125.0(3) no C1 C2 C7 . 116.9(3) no C3 C2 C7 . 118.0(3) no C2 C3 C4 . 120.4(3) no C2 C3 H3 . 119.8 no C4 C3 H3 . 119.8 no C3 C4 C5 . 121.5(3) no C3 C4 H4 . 119.3 no C5 C4 H4 . 119.3 no C4 C5 C6 . 120.2(3) no C4 C5 H5 . 119.9 no C6 C5 H5 . 119.9 no C5 C6 C7 . 119.9(3) no C5 C6 H6 . 120.1 no C7 C6 H6 . 120.1 no C2 C7 C6 . 120.0(3) no C2 C7 C8 . 118.3(3) no C6 C7 C8 . 121.7(3) no C7 C8 C9 . 120.4(3) no C7 C8 H8 . 119.8 no C9 C8 H8 . 119.8 no N1 C9 C8 . 122.0(3) no N1 C9 H9 . 119.0 no C8 C9 H9 . 119.0 no O1 C10 O2 . 124.5(3) no O1 C10 C1 . 115.5(2) no O2 C10 C1 . 120.1(3) no 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 Ni1 O1 . . 2.036(2) yes Ni1 O1W . . 2.127(2) yes Ni1 N1 . . 2.039(3) yes O1 C10 . . 1.285(4) no O1W H1A . . 0.936 no O1W H1B . . 0.916 no O2 C10 . . 1.221(4) no O2W H2A . . 0.946 no O2W H2B . . 0.951 no N1 C1 . . 1.335(4) no N1 C9 . . 1.358(4) no C1 C2 . . 1.421(4) no C1 C10 . . 1.533(4) no C2 C3 . . 1.416(4) no C2 C7 . . 1.433(4) no C3 C4 . . 1.365(5) no C3 H3 . . 0.930 no C4 C5 . . 1.406(5) no C4 H4 . . 0.930 no C5 C6 . . 1.368(5) no C5 H5 . . 0.930 no C6 C7 . . 1.418(5) no C6 H6 . . 0.930 no C7 C8 . . 1.405(4) no C8 C9 . . 1.358(5) no C8 H8 . . 0.930 no C9 H9 . . 0.930 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 O1 O1W 2.833(3) 3_565 O1W O2 3.478(4) 3_565 O1W C10 3.490(4) 3_565 O2 O2W 2.739(4) 4_454 O2 C4 3.418(4) 3_465 O2 C5 3.492(4) 3_455 O2 C9 3.508(4) 1_565 O2W O2W 2.969(3) 2_555 O2W O2W 2.969(3) 2_545 O2W C10 3.506(4) 4_555 C2 C4 3.529(4) 3_455 C3 C8 3.432(4) 1_565 C3 C4 3.469(5) 3_455 C6 C8 3.559(4) 2_455 C9 C10 3.359(4) 1_545 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 O1W H1A O2W . 0.94 1.87 2.810(4) 178 O1W H1B O1 3_565 0.92 1.95 2.833(3) 161 O2W H2B O2 4_555 0.95 1.79 2.739(4) 172 O2W H2A O2W 2_545 0.95 2.09 2.969(4) 154 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag Ni1 O1 C10 O2 -170.0(3) no Ni1 O1 C10 C1 9.4(3) no Ni1 N1 C1 C2 -175.4(2) no Ni1 N1 C1 C10 5.8(3) no Ni1 N1 C9 C8 177.4(2) no O1 Ni1 N1 C1 -1.0(2) no O1 Ni1 N1 C9 -178.3(2) no O1 C10 C1 N1 -10.1(4) no O1 C10 C1 C2 171.1(3) no O1W Ni1 O1 C10 -93.6(2) no O1W Ni1 N1 C1 88.3(2) no O1W Ni1 N1 C9 -88.9(2) no O2 C10 C1 N1 169.3(3) no O2 C10 C1 C2 -9.5(4) no N1 Ni1 O1 C10 -5.0(2) no N1 C1 C2 C3 175.3(3) no N1 C1 C2 C7 -3.1(4) no N1 C9 C8 C7 -1.4(5) no C1 N1 C9 C8 0.3(4) no C1 C2 C3 C4 -178.8(3) no C1 C2 C7 C6 180.0(3) no C1 C2 C7 C8 2.0(4) no C2 C1 N1 C9 2.0(4) no C2 C3 C4 C5 -0.2(5) no C2 C7 C6 C5 -1.9(5) no C2 C7 C8 C9 0.1(4) no C3 C2 C1 C10 -6.0(5) no C3 C2 C7 C6 1.4(4) no C3 C2 C7 C8 -176.5(3) no C3 C4 C5 C6 -0.3(5) no C4 C3 C2 C7 -0.4(4) no C4 C5 C6 C7 1.3(5) no C5 C6 C7 C8 176.0(3) no C6 C7 C8 C9 -177.8(3) no C7 C2 C1 C10 175.5(3) no C9 N1 C1 C10 -176.8(2) no C9 N1 C1 C10 -176.8(2) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168307780