#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011147.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_2011147 loop_ _publ_author_name 'Harvey, Miguel' 'Baggio, Sergio' 'Mombr\'u, Alvaro' 'Baggio, Ricardo' ' Bis(zinc(II) 2,9-dimethyl-1,10-phenanthroline sulfate) ' _publ_section_title ; Three new Zn^II^ sulfate complexes ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 771 _journal_page_last 774 _journal_paper_doi 10.1107/S0108270100004753 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Zn2 (SO4 )2 (C14 H12 N2 )2 ]' _chemical_formula_moiety 'C28 H24 N4 O8 S2 Zn2' _chemical_formula_sum 'C28 H24 N4 O8 S2 Zn2' _chemical_formula_weight 739.37 _chemical_name_systematic ' Bis(zinc(II) 2,9-dimethyl-1,10-phenanthroline sulfate) ' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method SHELXL-97 _cell_angle_alpha 103.738(12) _cell_angle_beta 99.385(14) _cell_angle_gamma 113.357(11) _cell_formula_units_Z 1 _cell_length_a 8.8044(15) _cell_length_b 10.4281(13) _cell_length_c 8.7719(12) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 15 _cell_measurement_theta_min 7.5 _cell_volume 687.7(2) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'MSC/AFC Diffractometer Control Software' _computing_molecular_graphics 'XP in SHELXTL/PC (Sheldrick, 1994)' _computing_publication_material ' PARST (Nardelli, 1983) and CSD (Allen Kennard, 1993)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'Rigaku AFC7S Difractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71070 _diffrn_reflns_av_R_equivalents .031 _diffrn_reflns_av_sigmaI/netI .033 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 4198 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 2.26 _diffrn_standards_decay_% <3 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.957 _exptl_absorpt_correction_T_max .68 _exptl_absorpt_correction_T_min .56 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ;(MSC/AFC Diffractometer Control Software; Molecular Structure Corporation, 1988) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.785 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 376 _exptl_crystal_size_max .40 _exptl_crystal_size_mid .28 _exptl_crystal_size_min .20 _refine_diff_density_max .85 _refine_diff_density_min -.62 _refine_ls_extinction_coef .055(4) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 202 _refine_ls_number_reflns 3175 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all .035 _refine_ls_R_factor_gt .033 _refine_ls_shift/su_max <0.01 _refine_ls_shift/su_mean <0.01 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.054P)^2^+0.430P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .096 _reflns_number_gt 2966 _reflns_number_total 3175 _reflns_threshold_expression I>2\s(I) _cod_data_source_file na1468.cif _cod_data_source_block II _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.054P)^2^+0.430P] 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^)+(0.054P)^2^+0.430P] 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 687.70(17) _cod_original_sg_symbol_H-M P-1 _cod_database_code 2011147 _cod_database_fobs_code 2011147 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -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 Zn .21595(3) .17175(3) .07365(3) .02792(12) Uani d . 1 . . Zn S -.09980(7) .10451(6) .20524(7) .02828(15) Uani d . 1 . . S O1 .0565(2) .0814(2) .1877(2) .0390(4) Uani d . 1 . . O O2 -.2518(2) -.0303(2) .0824(2) .0418(4) Uani d . 1 . . O O3 -.1149(3) .1113(3) .3676(2) .0502(5) Uani d . 1 . . O O4 -.0845(3) .2345(2) .1662(3) .0540(5) Uani d . 1 . . O N1 .4504(2) .3058(2) .2464(2) .0276(4) Uani d . 1 . . N N2 .2461(2) .3651(2) .0375(2) .0282(4) Uani d . 1 . . N C1 .5513(3) .2696(3) .3390(3) .0332(5) Uani d . 1 . . C C2 .7075(3) .3808(3) .4549(3) .0432(6) Uani d . 1 . . C H2B .7814 .3537 .5190 .080 Uiso d R 1 . . H C3 .7539(3) .5269(3) .4768(3) .0437(6) Uani d . 1 . . C H3B .8586 .6023 .5582 .080 Uiso d R 1 . . H C4 .6484(3) .5670(3) .3797(3) .0348(5) Uani d . 1 . . C C5 .6882(4) .7164(3) .3902(3) .0419(6) Uani d . 1 . . C H5A .7891 .7964 .4723 .080 Uiso d R 1 . . H C6 .5860(4) .7461(3) .2865(3) .0424(6) Uani d . 1 . . C H6A .6153 .8472 .2957 .080 Uiso d R 1 . . H C7 .4342(3) .6297(3) .1627(3) .0350(5) Uani d . 1 . . C C8 .3258(4) .6532(3) .0467(4) .0415(6) Uani d . 1 . . C H8A .3514 .7521 .0488 .080 Uiso d R 1 . . H C9 .1849(4) .5351(3) -.0681(3) .0408(6) Uani d . 1 . . C H9A .1119 .5513 -.1474 .080 Uiso d R 1 . . H C10 .1455(3) .3890(3) -.0714(3) .0331(5) Uani d . 1 . . C C11 .4976(3) .4508(2) .2631(3) .0283(4) Uani d . 1 . . C C12 .3884(3) .4818(2) .1521(3) .0288(4) Uani d . 1 . . C C13 .4930(4) .1087(3) .3146(4) .0436(6) Uani d . 1 . . C H13A .3897 .0702 .3474 .052 Uiso calc R 1 . . H H13B .5820 .0967 .3798 .052 Uiso calc R 1 . . H H13C .4700 .0559 .2011 .052 Uiso calc R 1 . . H C14 -.0077(4) .2583(3) -.1956(3) .0414(6) Uani d . 1 . . C H14A .0258 .1841 -.2421 .050 Uiso calc R 1 . . H H14B -.0524 .2882 -.2807 .050 Uiso calc R 1 . . H H14C -.0953 .2183 -.1440 .050 Uiso calc R 1 . . 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 Zn .02259(16) .02048(16) .03504(17) .00519(11) .00683(11) .00878(11) S .0235(3) .0219(3) .0340(3) .0061(2) .0075(2) .0080(2) O1 .0296(8) .0421(10) .0547(10) .0168(8) .0190(8) .0267(8) O2 .0258(8) .0331(9) .0465(10) .0045(7) .0087(7) -.0038(7) O3 .0382(10) .0652(14) .0361(9) .0147(10) .0122(8) .0128(9) O4 .0555(12) .0358(10) .0812(15) .0241(10) .0216(11) .0300(10) N1 .0219(8) .0229(8) .0328(9) .0064(7) .0068(7) .0078(7) N2 .0279(9) .0238(9) .0346(9) .0105(7) .0122(7) .0130(7) C1 .0260(10) .0333(12) .0380(11) .0122(9) .0083(9) .0111(9) C2 .0306(12) .0452(15) .0423(13) .0127(11) -.0002(10) .0105(11) C3 .0296(12) .0383(13) .0410(13) .0035(10) .0033(10) .0014(10) C4 .0279(11) .0269(11) .0365(11) .0025(9) .0120(9) .0041(9) C5 .0370(13) .0235(11) .0455(13) -.0010(9) .0157(11) .0012(9) C6 .0480(15) .0205(10) .0532(14) .0063(10) .0274(12) .0103(10) C7 .0424(13) .0248(11) .0430(12) .0134(10) .0251(10) .0148(9) C8 .0575(16) .0314(12) .0535(14) .0252(12) .0328(13) .0244(11) C9 .0515(15) .0436(15) .0482(14) .0308(13) .0251(12) .0274(12) C10 .0348(12) .0361(12) .0385(11) .0200(10) .0170(9) .0183(10) C11 .0242(10) .0225(10) .0324(10) .0054(8) .0118(8) .0063(8) C12 .0297(10) .0207(10) .0355(10) .0084(8) .0166(9) .0092(8) C13 .0415(14) .0366(13) .0527(15) .0200(11) .0061(11) .0157(11) C14 .0375(13) .0462(15) .0430(13) .0212(12) .0072(10) .0183(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn .2839 1.4301 '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 O2 Zn O1 2 . 112.96(8) n O2 Zn N2 2 . 119.61(8) n O1 Zn N2 . . 121.21(8) n O2 Zn N1 2 . 105.96(8) n O1 Zn N1 . . 106.67(8) n N2 Zn N1 . . 83.00(8) n O4 S O3 . . 113.77(15) n O4 S O2 . . 110.12(13) n O3 S O2 . . 109.26(12) n O4 S O1 . . 108.93(12) n O3 S O1 . . 109.01(12) n O2 S O1 . . 105.41(11) n S O1 Zn . . 126.04(11) n S O2 Zn . 2 120.00(11) n C1 N1 C11 . . 120.07(19) n C1 N1 Zn . . 129.36(16) n C11 N1 Zn . . 110.55(15) n C10 N2 C12 . . 119.9(2) n C10 N2 Zn . . 129.53(16) n C12 N2 Zn . . 110.46(14) n N1 C1 C2 . . 120.3(2) n N1 C1 C13 . . 117.6(2) n C2 C1 C13 . . 122.1(2) n C3 C2 C1 . . 120.3(2) n C3 C2 H2B . . 119.8 n C1 C2 H2B . . 119.8 n C2 C3 C4 . . 120.0(2) n C2 C3 H3B . . 120.0 n C4 C3 H3B . . 120.0 n C11 C4 C3 . . 116.7(2) n C11 C4 C5 . . 119.1(2) n C3 C4 C5 . . 124.2(2) n C6 C5 C4 . . 120.9(2) n C6 C5 H5A . . 119.7 n C4 C5 H5A . . 119.4 n C5 C6 C7 . . 121.4(2) n C5 C6 H6A . . 119.5 n C7 C6 H6A . . 119.2 n C12 C7 C8 . . 116.7(2) n C12 C7 C6 . . 119.3(2) n C8 C7 C6 . . 124.1(2) n C9 C8 C7 . . 119.9(2) n C9 C8 H8A . . 120.2 n C7 C8 H8A . . 119.9 n C8 C9 C10 . . 120.6(2) n C8 C9 H9A . . 119.7 n C10 C9 H9A . . 119.7 n N2 C10 C9 . . 120.2(2) n N2 C10 C14 . . 118.2(2) n C9 C10 C14 . . 121.6(2) n N1 C11 C4 . . 122.5(2) n N1 C11 C12 . . 117.27(19) n C4 C11 C12 . . 120.2(2) n N2 C12 C7 . . 122.7(2) n N2 C12 C11 . . 118.13(19) n C7 C12 C11 . . 119.2(2) n C1 C13 H13A . . 109.5 n C1 C13 H13B . . 109.5 n H13A C13 H13B . . 109.5 n C1 C13 H13C . . 109.5 n H13A C13 H13C . . 109.5 n H13B C13 H13C . . 109.5 n C10 C14 H14A . . 109.5 n C10 C14 H14B . . 109.5 n H14A C14 H14B . . 109.5 n C10 C14 H14C . . 109.5 n H14A C14 H14C . . 109.5 n H14B C14 H14C . . 109.5 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 Zn O2 2 1.923(2) y Zn O1 . 1.928(2) y Zn N2 . 2.035(2) y Zn N1 . 2.049(2) y S O4 . 1.437(2) y S O3 . 1.439(2) y S O2 . 1.499(2) y S O1 . 1.513(2) y N1 C1 . 1.329(3) n N1 C11 . 1.363(3) n N2 C10 . 1.332(3) n N2 C12 . 1.364(3) n C1 C2 . 1.410(3) n C1 C13 . 1.495(4) n C2 C3 . 1.367(4) n C2 H2B . .9599 n C3 C4 . 1.408(4) n C3 H3B . .9600 n C4 C11 . 1.404(3) n C4 C5 . 1.431(4) n C5 C6 . 1.350(4) n C5 H5A . .9600 n C6 C7 . 1.433(4) n C6 H6A . .9600 n C7 C12 . 1.406(3) n C7 C8 . 1.411(4) n C8 C9 . 1.364(4) n C8 H8A . .9600 n C9 C10 . 1.413(3) n C9 H9A . .9599 n C10 C14 . 1.491(4) n C11 C12 . 1.438(3) n C13 H13A . .9600 n C13 H13B . .9600 n C13 H13C . .9600 n C14 H14A . .9600 n C14 H14B . .9600 n C14 H14C . .9600 n loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139057818