#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017231.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_2017231
loop_
_publ_author_name
'Chamayou, Anne-Christine'
'Biswas, Chaitali'
'Ghosh, Ashutosh'
'Janiak, Christoph'
_publ_section_title
;(Acetato-κO)aqua(1H-imidazole-κN³)(picolinato-κ²N,O)copper(II)
 0.87-hydrate: a Z' > 1 structure
;
_journal_coeditor_code           FG3110
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m311
_journal_page_last               m313
_journal_paper_doi               10.1107/S0108270109028005
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C6 H4 N O2) (C2 H3 O2) (C3 H4 N2) (H2 O)] , 0.87H2 O'
_chemical_formula_moiety         'C11 H13 Cu N3 O5 , O0.87'
_chemical_formula_sum            'C11 H13 Cu N3 O5.87'
_chemical_formula_weight         346.44
_chemical_name_systematic
;
(Acetato-κO)aqua(1H-imidazole-κN³)(picolinato-
κ²N,O)copper(II) 0.87-hydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.333(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5708(13)
_cell_length_b                   6.5334(5)
_cell_length_c                   29.437(2)
_cell_measurement_reflns_used    4430
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.790
_cell_volume                     2808.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30383
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.7309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0449P)²+0.4344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3948
_reflns_number_total             5430
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3110.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017231
_cod_database_fobs_code          2017231
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_type_symbol
_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
Cu Cu1 0.01495(2) 0.13836(5) 0.641748(10) 0.02639(11) Uani d . 1 . .
O O1 -0.04407(13) 0.1499(3) 0.57198(7) 0.0363(5) Uani d . 1 . .
O O2 -0.05073(16) 0.4855(3) 0.57431(8) 0.0578(6) Uani d . 1 . .
C C1 -0.1058(3) 0.3207(6) 0.49728(12) 0.0691(11) Uani d . 1 . .
H H1A -0.1317 0.4539 0.4856 0.104 Uiso calc R 1 . .
H H1B -0.1538 0.2180 0.4874 0.104 Uiso calc R 1 . .
H H1C -0.0589 0.2876 0.4838 0.104 Uiso calc R 1 . .
C C2 -0.0639(2) 0.3249(5) 0.55212(10) 0.0395(7) Uani d . 1 . .
O O3 0.02970(15) -0.2227(3) 0.64563(7) 0.0359(5) Uani d D 1 . .
H H3A 0.003(2) -0.299(5) 0.6239(12) 0.054 Uiso d . 1 . .
H H3B 0.022(2) -0.273(5) 0.6670(11) 0.054 Uiso d D 1 . .
N N1 0.13653(15) 0.1873(3) 0.63853(8) 0.0280(5) Uani d . 1 . .
N N2 0.28613(16) 0.2162(4) 0.66223(9) 0.0332(6) Uani d . 1 . .
H H2 0.339(2) 0.225(5) 0.6789(11) 0.050 Uiso d . 1 . .
C C3 0.16382(19) 0.1784(4) 0.59854(10) 0.0315(6) Uani d . 1 . .
H H3 0.1245 0.1626 0.5663 0.038 Uiso calc R 1 . .
C C4 0.25605(19) 0.1960(4) 0.61322(10) 0.0348(6) Uani d . 1 . .
H H4 0.2922 0.1946 0.5934 0.042 Uiso calc R 1 . .
C C5 0.21322(17) 0.2117(4) 0.67618(10) 0.0300(6) Uani d . 1 . .
H H5 0.2159 0.2242 0.7085 0.036 Uiso calc R 1 . .
N N3 -0.10355(14) 0.1332(3) 0.65406(8) 0.0276(5) Uani d . 1 . .
C C6 -0.18899(18) 0.1295(4) 0.62210(10) 0.0318(6) Uani d . 1 . .
H H6 -0.1979 0.1352 0.5889 0.038 Uiso calc R 1 . .
C C7 -0.26473(18) 0.1176(4) 0.63618(11) 0.0338(6) Uani d . 1 . .
H H7 -0.3241 0.1181 0.6129 0.041 Uiso calc R 1 . .
C C8 -0.25204(19) 0.1050(4) 0.68468(10) 0.0363(7) Uani d . 1 . .
H H8 -0.3026 0.0952 0.6950 0.044 Uiso calc R 1 . .
C C9 -0.16380(18) 0.1069(4) 0.71813(10) 0.0324(6) Uani d . 1 . .
H H9 -0.1534 0.0972 0.7515 0.039 Uiso calc R 1 . .
C C10 -0.09148(17) 0.1234(4) 0.70156(9) 0.0269(6) Uani d . 1 . .
C C11 0.00731(17) 0.1286(4) 0.73458(9) 0.0268(6) Uani d . 1 . .
O O4 0.06603(12) 0.1380(3) 0.71380(6) 0.0304(4) Uani d . 1 . .
O O5 0.02501(12) 0.1231(3) 0.77895(6) 0.0333(4) Uani d . 1 . .
Cu Cu2 0.47722(2) 0.13803(5) 0.861393(10) 0.02570(11) Uani d . 1 . .
O O21 0.53677(13) 0.1507(3) 0.93119(6) 0.0353(5) Uani d . 1 . .
O O22 0.5378(2) 0.4847(4) 0.92529(8) 0.0727(8) Uani d . 1 . .
C C21 0.6055(3) 0.3344(6) 1.00374(12) 0.0740(12) Uani d . 1 . .
H H21A 0.6358 0.4655 1.0129 0.111 Uiso calc R 1 . .
H H21B 0.6506 0.2256 1.0132 0.111 Uiso calc R 1 . .
H H21C 0.5614 0.3159 1.0199 0.111 Uiso calc R 1 . .
C C22 0.5561(2) 0.3282(5) 0.94892(11) 0.0443(8) Uani d . 1 . .
O O23 0.47744(16) -0.2188(3) 0.85283(8) 0.0406(5) Uani d D 1 . .
H H23A 0.501(2) -0.301(6) 0.8730(13) 0.061 Uiso d . 1 . .
H H23B 0.491(2) -0.261(5) 0.8317(11) 0.061 Uiso d D 1 . .
N N21 0.35402(14) 0.1320(3) 0.86523(7) 0.0266(5) Uani d . 1 . .
N N22 0.20452(15) 0.1181(3) 0.84211(9) 0.0313(5) Uani d . 1 . .
H H22 0.151(2) 0.117(4) 0.8255(11) 0.047 Uiso d . 1 . .
C C23 0.32837(19) 0.1359(4) 0.90557(10) 0.0306(6) Uani d . 1 . .
H H23 0.3687 0.1427 0.9378 0.037 Uiso calc R 1 . .
C C24 0.23612(19) 0.1283(4) 0.89140(10) 0.0322(6) Uani d . 1 . .
H H24 0.2007 0.1299 0.9116 0.039 Uiso calc R 1 . .
C C25 0.27660(18) 0.1209(4) 0.82773(10) 0.0302(6) Uani d . 1 . .
H H25 0.2730 0.1156 0.7952 0.036 Uiso calc R 1 . .
N N23 0.59503(14) 0.1762(3) 0.84896(8) 0.0267(5) Uani d . 1 . .
C C26 0.68096(18) 0.1712(4) 0.88060(10) 0.0310(6) Uani d . 1 . .
H H26 0.6905 0.1466 0.9135 0.037 Uiso calc R 1 . .
C C27 0.75568(18) 0.2008(4) 0.86681(10) 0.0335(6) Uani d . 1 . .
H H27 0.8152 0.1958 0.8898 0.040 Uiso calc R 1 . .
C C28 0.74218(18) 0.2377(4) 0.81882(10) 0.0329(6) Uani d . 1 . .
H H28 0.7924 0.2594 0.8087 0.040 Uiso calc R 1 . .
C C29 0.65364(17) 0.2426(4) 0.78565(10) 0.0304(6) Uani d . 1 . .
H H29 0.6427 0.2678 0.7527 0.036 Uiso calc R 1 . .
C C30 0.58178(17) 0.2096(4) 0.80209(9) 0.0256(6) Uani d . 1 . .
C C31 0.48344(17) 0.2066(4) 0.76946(9) 0.0273(6) Uani d . 1 . .
O O24 0.42492(12) 0.1806(3) 0.78998(6) 0.0311(4) Uani d . 1 . .
O O25 0.46485(12) 0.2296(3) 0.72527(6) 0.0342(5) Uani d . 1 . .
O O6A -0.1358(10) -0.1813(8) 0.5179(2) 0.093(4) Uani d P 0.625(18) A -1
O O6B -0.2045(18) -0.131(3) 0.5055(6) 0.102(8) Uani d P 0.236(18) B -2
O O26A 0.6386(11) -0.1825(9) 0.9762(2) 0.089(4) Uani d P 0.64(2) C -3
O O26B 0.703(2) -0.136(4) 0.9874(7) 0.085(7) Uani d P 0.23(2) D -4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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
O1 Cu1 N1 . . 93.03(8) ?
O1 Cu1 O4 . . 175.09(8) ?
N1 Cu1 O4 . . 90.96(8) ?
O1 Cu1 N3 . . 93.73(8) ?
N1 Cu1 N3 . . 168.96(9) ?
O4 Cu1 N3 . . 81.90(8) ?
O1 Cu1 O3 . . 95.29(8) ?
N1 Cu1 O3 . . 94.94(8) ?
O4 Cu1 O3 . . 87.21(7) ?
N3 Cu1 O3 . . 93.12(8) ?
C2 O1 Cu1 . . 118.17(18) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O2 C2 O1 . . 124.1(3) ?
O2 C2 C1 . . 121.2(3) ?
O1 C2 C1 . . 114.8(3) ?
Cu1 O3 H3A . . 124(3) ?
Cu1 O3 H3B . . 115(3) ?
H3A O3 H3B . . 102(4) ?
C5 N1 C3 . . 105.2(2) ?
C5 N1 Cu1 . . 125.80(18) ?
C3 N1 Cu1 . . 128.53(18) ?
C5 N2 C4 . . 107.9(2) ?
C5 N2 H2 . . 128(2) ?
C4 N2 H2 . . 124(2) ?
C4 C3 N1 . . 109.3(2) ?
C4 C3 H3 . . 125.4 ?
N1 C3 H3 . . 125.4 ?
C3 C4 N2 . . 106.4(2) ?
C3 C4 H4 . . 126.8 ?
N2 C4 H4 . . 126.8 ?
N1 C5 N2 . . 111.1(2) ?
N1 C5 H5 . . 124.4 ?
N2 C5 H5 . . 124.4 ?
C6 N3 C10 . . 118.4(2) ?
C6 N3 Cu1 . . 128.90(19) ?
C10 N3 Cu1 . . 112.60(17) ?
N3 C6 C7 . . 122.3(3) ?
N3 C6 H6 . . 118.8 ?
C7 C6 H6 . . 118.8 ?
C8 C7 C6 . . 119.0(3) ?
C8 C7 H7 . . 120.5 ?
C6 C7 H7 . . 120.5 ?
C7 C8 C9 . . 119.2(3) ?
C7 C8 H8 . . 120.4 ?
C9 C8 H8 . . 120.4 ?
C10 C9 C8 . . 118.7(3) ?
C10 C9 H9 . . 120.7 ?
C8 C9 H9 . . 120.7 ?
N3 C10 C9 . . 122.3(2) ?
N3 C10 C11 . . 114.3(2) ?
C9 C10 C11 . . 123.3(2) ?
O5 C11 O4 . . 125.3(2) ?
O5 C11 C10 . . 118.9(2) ?
O4 C11 C10 . . 115.8(2) ?
C11 O4 Cu1 . . 115.26(16) ?
O21 Cu2 N21 . . 93.27(8) ?
O21 Cu2 O24 . . 168.85(8) ?
N21 Cu2 O24 . . 90.81(8) ?
O21 Cu2 N23 . . 93.27(8) ?
N21 Cu2 N23 . . 170.93(8) ?
O24 Cu2 N23 . . 81.64(8) ?
O21 Cu2 O23 . . 97.94(8) ?
N21 Cu2 O23 . . 91.39(8) ?
O24 Cu2 O23 . . 92.33(8) ?
N23 Cu2 O23 . . 93.91(8) ?
C22 O21 Cu2 . . 115.70(19) ?
C22 C21 H21A . . 109.5 ?
C22 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C22 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O22 C22 O21 . . 124.1(3) ?
O22 C22 C21 . . 121.0(3) ?
O21 C22 C21 . . 114.8(3) ?
Cu2 O23 H23A . . 128(3) ?
Cu2 O23 H23B . . 117(3) ?
H23A O23 H23B . . 100(4) ?
C25 N21 C23 . . 105.5(2) ?
C25 N21 Cu2 . . 125.37(18) ?
C23 N21 Cu2 . . 129.15(19) ?
C25 N22 C24 . . 107.8(2) ?
C25 N22 H22 . . 128(2) ?
C24 N22 H22 . . 124(2) ?
C24 C23 N21 . . 109.2(2) ?
C24 C23 H23 . . 125.4 ?
N21 C23 H23 . . 125.4 ?
C23 C24 N22 . . 106.4(2) ?
C23 C24 H24 . . 126.8 ?
N22 C24 H24 . . 126.8 ?
N21 C25 N22 . . 111.1(2) ?
N21 C25 H25 . . 124.4 ?
N22 C25 H25 . . 124.4 ?
C26 N23 C30 . . 118.6(2) ?
C26 N23 Cu2 . . 128.74(19) ?
C30 N23 Cu2 . . 112.62(17) ?
N23 C26 C27 . . 122.4(3) ?
N23 C26 H26 . . 118.8 ?
C27 C26 H26 . . 118.8 ?
C26 C27 C28 . . 119.1(3) ?
C26 C27 H27 . . 120.5 ?
C28 C27 H27 . . 120.5 ?
C27 C28 C29 . . 119.2(3) ?
C27 C28 H28 . . 120.4 ?
C29 C28 H28 . . 120.4 ?
C30 C29 C28 . . 118.6(2) ?
C30 C29 H29 . . 120.7 ?
C28 C29 H29 . . 120.7 ?
N23 C30 C29 . . 122.2(2) ?
N23 C30 C31 . . 114.5(2) ?
C29 C30 C31 . . 123.3(2) ?
O25 C31 O24 . . 124.9(2) ?
O25 C31 C30 . . 119.0(2) ?
O24 C31 C30 . . 116.1(2) ?
C31 O24 Cu2 . . 115.06(16) ?
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
Cu1 O1 . 1.9381(18) ?
Cu1 N1 . 1.954(2) ?
Cu1 O4 . 1.9897(18) ?
Cu1 N3 . 2.000(2) ?
Cu1 O3 . 2.369(2) ?
O1 C2 . 1.272(3) ?
O2 C2 . 1.215(4) ?
C1 C2 . 1.517(4) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C1 H1C . 0.9700 ?
O3 H3A . 0.80(3) ?
O3 H3B . 0.76(3) ?
N1 C5 . 1.327(3) ?
N1 C3 . 1.385(3) ?
N2 C5 . 1.335(3) ?
N2 C4 . 1.360(3) ?
N2 H2 . 0.81(3) ?
C3 C4 . 1.353(4) ?
C3 H3 . 0.9400 ?
C4 H4 . 0.9400 ?
C5 H5 . 0.9400 ?
N3 C6 . 1.336(3) ?
N3 C10 . 1.346(3) ?
C6 C7 . 1.381(4) ?
C6 H6 . 0.9400 ?
C7 C8 . 1.374(4) ?
C7 H7 . 0.9400 ?
C8 C9 . 1.385(4) ?
C8 H8 . 0.9400 ?
C9 C10 . 1.378(4) ?
C9 H9 . 0.9400 ?
C10 C11 . 1.508(3) ?
C11 O5 . 1.238(3) ?
C11 O4 . 1.266(3) ?
Cu2 O21 . 1.9401(18) ?
Cu2 N21 . 1.961(2) ?
Cu2 O24 . 1.9923(17) ?
Cu2 N23 . 2.007(2) ?
Cu2 O23 . 2.345(2) ?
O21 C22 . 1.265(4) ?
O22 C22 . 1.213(4) ?
C21 C22 . 1.528(4) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C21 H21C . 0.9700 ?
O23 H23A . 0.79(4) ?
O23 H23B . 0.78(3) ?
N21 C25 . 1.324(3) ?
N21 C23 . 1.379(3) ?
N22 C25 . 1.330(3) ?
N22 C24 . 1.362(3) ?
N22 H22 . 0.81(3) ?
C23 C24 . 1.350(4) ?
C23 H23 . 0.9400 ?
C24 H24 . 0.9400 ?
C25 H25 . 0.9400 ?
N23 C26 . 1.339(3) ?
N23 C30 . 1.340(3) ?
C26 C27 . 1.373(4) ?
C26 H26 . 0.9400 ?
C27 C28 . 1.375(4) ?
C27 H27 . 0.9400 ?
C28 C29 . 1.386(4) ?
C28 H28 . 0.9400 ?
C29 C30 . 1.382(3) ?
C29 H29 . 0.9400 ?
C30 C31 . 1.499(3) ?
C31 O25 . 1.240(3) ?
C31 O24 . 1.268(3) ?
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
O3 H3A O2 1_545 0.80(3) 1.99(3) 2.790(3) 173(4)
O3 H3B O5 2_546 0.76(3) 2.08(3) 2.826(3) 168(4)
N2 H2 O25 . 0.81(3) 1.96(3) 2.758(3) 173(3)
O23 H23A O22 1_545 0.79(4) 2.01(4) 2.792(3) 169(4)
O23 H23B O25 2_646 0.78(3) 2.02(3) 2.765(3) 161(4)
N22 H22 O5 . 0.81(3) 1.96(3) 2.767(3) 173(3)
