#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/55/2215552.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_2215552
loop_
_publ_author_name
'Wen, Decai'
'Ta, Honggui'
'Zhong, Chunlong'
'Xie, Tianyang'
'Wu, Linhua'
_publ_section_title
Aqua(2,2'-bipyridine-κ²N,N')bis(5-chlorosalicylato-κO)zinc(II)
_journal_coeditor_code           HY2079
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2446
_journal_page_last               m2447
_journal_paper_doi               10.1107/S1600536807042316
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C7 H4 Cl O3)2 (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C24 H18 Cl2 N2 O7 Zn'
_chemical_formula_sum            'C24 H18 Cl2 N2 O7 Zn'
_chemical_formula_weight         582.67
_chemical_name_systematic
;
Aquabis(5-chlorosalicylato-\kO)(2,2'-bipyridine-κ²N,N')zinc(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.72(2)
_cell_angle_beta                 93.208(19)
_cell_angle_gamma                97.93(2)
_cell_formula_units_Z            2
_cell_length_a                   10.114(5)
_cell_length_b                   11.141(6)
_cell_length_c                   11.553(6)
_cell_measurement_reflns_used    4865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      3.06
_cell_volume                     1180.8(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10689
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0575P)²+0.1147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                4269
_reflns_number_total             4865
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2079.cif
_cod_data_source_block           I
_cod_database_code               2215552
_cod_database_fobs_code          2215552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn Zn1 0.93725(2) 0.88977(2) 0.26799(2) 0.03437(9) Uani d . 1
N N1 1.07977(17) 0.94611(18) 0.15880(17) 0.0397(4) Uani d . 1
N N2 0.92448(17) 1.08927(17) 0.31238(16) 0.0377(4) Uani d . 1
O O1 0.84114(15) 0.89774(15) 0.42384(14) 0.0427(3) Uani d . 1
O O2 0.86926(16) 0.70100(16) 0.41829(16) 0.0491(4) Uani d . 1
O O3 0.7135(2) 0.58124(18) 0.51632(19) 0.0605(5) Uani d D 1
H H3B 0.781(2) 0.599(3) 0.486(3) 0.073 Uiso d D 1
O O4 0.78536(14) 0.77602(14) 0.13849(13) 0.0398(3) Uani d . 1
O O5 0.92178(15) 0.63737(17) 0.04523(16) 0.0528(4) Uani d . 1
O O6 0.83933(18) 0.4330(2) -0.14905(18) 0.0645(5) Uani d D 1
H H6B 0.889(3) 0.489(3) -0.088(2) 0.077 Uiso d D 1
O O7 1.06808(15) 0.78652(16) 0.31565(14) 0.0431(3) Uani d D 1
H H7B 1.019(2) 0.749(2) 0.351(2) 0.052 Uiso d D 1
H H7A 1.098(2) 0.7280(19) 0.2633(18) 0.052 Uiso d D 1
C C1 0.70639(19) 0.8041(2) 0.53918(18) 0.0356(4) Uani d . 1
C C2 0.6614(2) 0.6930(2) 0.5648(2) 0.0424(5) Uani d . 1
C C3 0.5595(3) 0.6961(3) 0.6410(2) 0.0548(6) Uani d . 1
H H3A 0.5278 0.6216 0.6560 0.066 Uiso calc R 1
C C4 0.5055(3) 0.8082(3) 0.6941(2) 0.0558(6) Uani d . 1
H H4A 0.4387 0.8105 0.7466 0.067 Uiso calc R 1
C C5 0.5500(2) 0.9180(2) 0.6698(2) 0.0466(5) Uani d . 1
C C6 0.6491(2) 0.9165(2) 0.59318(19) 0.0404(4) Uani d . 1
H H6A 0.6782 0.9910 0.5773 0.049 Uiso calc R 1
C C7 0.81292(19) 0.8010(2) 0.45482(18) 0.0360(4) Uani d . 1
C C8 0.6974(2) 0.58857(19) -0.04858(18) 0.0341(4) Uani d . 1
C C9 0.7182(2) 0.4718(2) -0.1443(2) 0.0428(5) Uani d . 1
C C10 0.6134(3) 0.3919(2) -0.2364(2) 0.0532(6) Uani d . 1
H H10A 0.6279 0.3143 -0.3000 0.064 Uiso calc R 1
C C11 0.4887(2) 0.4273(2) -0.2335(2) 0.0496(5) Uani d . 1
H H11A 0.4180 0.3732 -0.2942 0.060 Uiso calc R 1
C C12 0.4687(2) 0.5434(2) -0.1404(2) 0.0398(5) Uani d . 1
C C13 0.5701(2) 0.6234(2) -0.04767(18) 0.0355(4) Uani d . 1
H H13A 0.5541 0.7005 0.0156 0.043 Uiso calc R 1
C C14 0.8089(2) 0.6724(2) 0.05218(19) 0.0364(4) Uani d . 1
C C15 1.1575(2) 0.8696(2) 0.0834(2) 0.0483(5) Uani d . 1
H H15A 1.1523 0.7833 0.0771 0.058 Uiso calc R 1
C C16 1.2435(3) 0.9120(3) 0.0157(2) 0.0550(6) Uani d . 1
H H16A 1.2951 0.8554 -0.0364 0.066 Uiso calc R 1
C C17 1.2532(3) 1.0403(3) 0.0252(3) 0.0587(6) Uani d . 1
H H17A 1.3111 1.0720 -0.0203 0.070 Uiso calc R 1
C C18 1.1753(3) 1.1200(3) 0.1037(2) 0.0540(6) Uani d . 1
H H18A 1.1808 1.2072 0.1126 0.065 Uiso calc R 1
C C19 1.0892(2) 1.0712(2) 0.16902(19) 0.0376(4) Uani d . 1
C C20 1.0020(2) 1.1516(2) 0.25444(19) 0.0386(4) Uani d . 1
C C21 0.9986(3) 1.2815(2) 0.2744(2) 0.0517(6) Uani d . 1
H H21A 1.0529 1.3231 0.2336 0.062 Uiso calc R 1
C C22 0.9138(3) 1.3490(2) 0.3554(3) 0.0565(6) Uani d . 1
H H22A 0.9101 1.4364 0.3695 0.068 Uiso calc R 1
C C23 0.8360(3) 1.2871(3) 0.4143(2) 0.0553(6) Uani d . 1
H H23A 0.7785 1.3315 0.4693 0.066 Uiso calc R 1
C C24 0.8430(2) 1.1564(2) 0.3917(2) 0.0471(5) Uani d . 1
H H24A 0.7898 1.1142 0.4326 0.057 Uiso calc R 1
Cl Cl1 0.47871(7) 1.05894(8) 0.73805(8) 0.0718(2) Uani d . 1
Cl Cl2 0.31025(6) 0.58675(7) -0.14145(7) 0.06070(18) Uani d . 1
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 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
_geom_angle_publ_flag
O4 Zn1 O7 113.87(7) y
O4 Zn1 O1 96.40(7) y
O7 Zn1 O1 88.52(7) y
O4 Zn1 N2 109.12(7) y
O7 Zn1 N2 136.91(7) y
O1 Zn1 N2 89.69(7) y
O4 Zn1 N1 103.25(8) y
O7 Zn1 N1 90.52(7) y
O1 Zn1 N1 158.89(7) y
N2 Zn1 N1 76.73(7) y
C15 N1 C19 118.18(19) ?
C15 N1 Zn1 126.70(15) ?
C19 N1 Zn1 115.13(14) ?
C24 N2 C20 118.58(19) ?
C24 N2 Zn1 124.50(16) ?
C20 N2 Zn1 116.90(14) ?
C7 O1 Zn1 124.19(13) ?
C2 O3 H3B 106(2) ?
C14 O4 Zn1 117.68(13) ?
C9 O6 H6B 106(2) ?
Zn1 O7 H7B 100.3(17) ?
Zn1 O7 H7A 122.6(18) ?
H7B O7 H7A 105(3) ?
C6 C1 C2 118.89(19) ?
C6 C1 C7 120.63(19) ?
C2 C1 C7 120.48(19) ?
O3 C2 C3 118.2(2) ?
O3 C2 C1 121.9(2) ?
C3 C2 C1 119.9(2) ?
C4 C3 C2 120.2(2) ?
C4 C3 H3A 119.9 ?
C2 C3 H3A 119.9 ?
C3 C4 C5 120.1(2) ?
C3 C4 H4A 119.9 ?
C5 C4 H4A 119.9 ?
C6 C5 C4 120.6(2) ?
C6 C5 Cl1 120.34(19) ?
C4 C5 Cl1 119.05(18) ?
C5 C6 C1 120.3(2) ?
C5 C6 H6A 119.9 ?
C1 C6 H6A 119.9 ?
O2 C7 O1 123.97(19) ?
O2 C7 C1 117.45(19) ?
O1 C7 C1 118.57(18) ?
C13 C8 C9 118.82(19) ?
C13 C8 C14 120.88(18) ?
C9 C8 C14 120.28(18) ?
O6 C9 C10 118.4(2) ?
O6 C9 C8 121.2(2) ?
C10 C9 C8 120.3(2) ?
C11 C10 C9 120.0(2) ?
C11 C10 H10A 120.0 ?
C9 C10 H10A 120.0 ?
C10 C11 C12 119.7(2) ?
C10 C11 H11A 120.2 ?
C12 C11 H11A 120.2 ?
C13 C12 C11 121.4(2) ?
C13 C12 Cl2 120.20(17) ?
C11 C12 Cl2 118.42(17) ?
C12 C13 C8 119.75(19) ?
C12 C13 H13A 120.1 ?
C8 C13 H13A 120.1 ?
O5 C14 O4 123.54(19) ?
O5 C14 C8 118.04(18) ?
O4 C14 C8 118.40(17) ?
N1 C15 C16 123.1(2) ?
N1 C15 H15A 118.4 ?
C16 C15 H15A 118.4 ?
C15 C16 C17 119.0(2) ?
C15 C16 H16A 120.5 ?
C17 C16 H16A 120.5 ?
C18 C17 C16 118.3(2) ?
C18 C17 H17A 120.9 ?
C16 C17 H17A 120.9 ?
C19 C18 C17 120.1(2) ?
C19 C18 H18A 120.0 ?
C17 C18 H18A 120.0 ?
N1 C19 C18 121.3(2) ?
N1 C19 C20 115.92(18) ?
C18 C19 C20 122.8(2) ?
N2 C20 C21 121.5(2) ?
N2 C20 C19 115.30(18) ?
C21 C20 C19 123.2(2) ?
C22 C21 C20 119.3(2) ?
C22 C21 H21A 120.4 ?
C20 C21 H21A 120.4 ?
C23 C22 C21 119.5(2) ?
C23 C22 H22A 120.2 ?
C21 C22 H22A 120.2 ?
C22 C23 C24 119.2(2) ?
C22 C23 H23A 120.4 ?
C24 C23 H23A 120.4 ?
N2 C24 C23 121.9(2) ?
N2 C24 H24A 119.1 ?
C23 C24 H24A 119.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O4 1.9863(17) y
Zn1 O7 2.0507(17) y
Zn1 O1 2.0715(17) y
Zn1 N2 2.104(2) y
Zn1 N1 2.1514(19) y
N1 C15 1.339(3) ?
N1 C19 1.342(3) ?
N2 C24 1.342(3) ?
N2 C20 1.346(3) ?
O1 C7 1.263(3) ?
O2 C7 1.258(2) ?
O3 C2 1.348(3) ?
O3 H3B 0.82(3) ?
O4 C14 1.264(3) ?
O5 C14 1.254(2) ?
O6 C9 1.351(3) ?
O6 H6B 0.82(3) ?
O7 H7B 0.826(10) ?
O7 H7A 0.810(10) ?
C1 C6 1.389(3) ?
C1 C2 1.403(3) ?
C1 C7 1.488(3) ?
C2 C3 1.389(3) ?
C3 C4 1.367(4) ?
C3 H3A 0.9300 ?
C4 C5 1.380(4) ?
C4 H4A 0.9300 ?
C5 C6 1.372(3) ?
C5 Cl1 1.740(2) ?
C6 H6A 0.9300 ?
C8 C13 1.394(3) ?
C8 C9 1.396(3) ?
C8 C14 1.490(3) ?
C9 C10 1.389(3) ?
C10 C11 1.371(4) ?
C10 H10A 0.9300 ?
C11 C12 1.376(3) ?
C11 H11A 0.9300 ?
C12 C13 1.371(3) ?
C12 Cl2 1.736(2) ?
C13 H13A 0.9300 ?
C15 C16 1.356(3) ?
C15 H15A 0.9300 ?
C16 C17 1.380(4) ?
C16 H16A 0.9300 ?
C17 C18 1.372(4) ?
C17 H17A 0.9300 ?
C18 C19 1.372(3) ?
C18 H18A 0.9300 ?
C19 C20 1.479(3) ?
C20 C21 1.380(3) ?
C21 C22 1.379(4) ?
C21 H21A 0.9300 ?
C22 C23 1.352(4) ?
C22 H22A 0.9300 ?
C23 C24 1.389(3) ?
C23 H23A 0.9300 ?
C24 H24A 0.9300 ?
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
O7 H7B O2 . 0.820(10) 1.850(10) 2.640(2) 160(2) y
O7 H7A O6 2_765 0.820(10) 1.980(10) 2.786(3) 171(2) y
O3 H3B O2 . 0.82(3) 1.78(2) 2.516(3) 148(3) y
O6 H6B O5 . 0.82(3) 1.74(2) 2.498(3) 152(2) y
C16 H16A Cl2 1_655 0.93 2.792 3.552(3) 140 y
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
O4 Zn1 N1 C15 -74.08(19)
O7 Zn1 N1 C15 40.62(19)
O1 Zn1 N1 C15 127.8(2)
N2 Zn1 N1 C15 179.06(19)
O4 Zn1 N1 C19 105.74(15)
O7 Zn1 N1 C19 -139.56(15)
O1 Zn1 N1 C19 -52.3(2)
N2 Zn1 N1 C19 -1.13(14)
O4 Zn1 N2 C24 80.39(18)
O7 Zn1 N2 C24 -103.76(18)
O1 Zn1 N2 C24 -16.27(17)
N1 Zn1 N2 C24 -179.96(18)
O4 Zn1 N2 C20 -98.18(15)
O7 Zn1 N2 C20 77.67(17)
O1 Zn1 N2 C20 165.16(14)
N1 Zn1 N2 C20 1.47(14)
O4 Zn1 O1 C7 69.96(17)
O7 Zn1 O1 C7 -43.90(17)
N2 Zn1 O1 C7 179.16(16)
N1 Zn1 O1 C7 -131.49(19)
O7 Zn1 O4 C14 -35.97(16)
O1 Zn1 O4 C14 -127.18(15)
N2 Zn1 O4 C14 140.92(14)
N1 Zn1 O4 C14 60.59(16)
C6 C1 C2 O3 -179.4(2)
C7 C1 C2 O3 1.0(3)
C6 C1 C2 C3 1.3(3)
C7 C1 C2 C3 -178.3(2)
O3 C2 C3 C4 178.8(2)
C1 C2 C3 C4 -1.9(4)
C2 C3 C4 C5 1.5(4)
C3 C4 C5 C6 -0.4(4)
C3 C4 C5 Cl1 179.7(2)
C4 C5 C6 C1 -0.2(3)
Cl1 C5 C6 C1 179.72(16)
C2 C1 C6 C5 -0.2(3)
C7 C1 C6 C5 179.32(19)
Zn1 O1 C7 O2 20.1(3)
Zn1 O1 C7 C1 -159.64(13)
C6 C1 C7 O2 173.64(19)
C2 C1 C7 O2 -6.8(3)
C6 C1 C7 O1 -6.6(3)
C2 C1 C7 O1 172.97(19)
C13 C8 C9 O6 -179.5(2)
C14 C8 C9 O6 -0.9(3)
C13 C8 C9 C10 -0.3(3)
C14 C8 C9 C10 178.3(2)
O6 C9 C10 C11 179.2(2)
C8 C9 C10 C11 -0.1(4)
C9 C10 C11 C12 1.1(4)
C10 C11 C12 C13 -1.8(4)
C10 C11 C12 Cl2 178.80(19)
C11 C12 C13 C8 1.4(3)
Cl2 C12 C13 C8 -179.18(15)
C9 C8 C13 C12 -0.4(3)
C14 C8 C13 C12 -178.97(18)
Zn1 O4 C14 O5 0.9(3)
Zn1 O4 C14 C8 -177.68(13)
C13 C8 C14 O5 -178.77(19)
C9 C8 C14 O5 2.7(3)
C13 C8 C14 O4 -0.1(3)
C9 C8 C14 O4 -178.68(19)
C19 N1 C15 C16 -1.0(3)
Zn1 N1 C15 C16 178.78(19)
N1 C15 C16 C17 0.7(4)
C15 C16 C17 C18 0.2(4)
C16 C17 C18 C19 -0.8(4)
C15 N1 C19 C18 0.4(3)
Zn1 N1 C19 C18 -179.41(17)
C15 N1 C19 C20 -179.48(18)
Zn1 N1 C19 C20 0.7(2)
C17 C18 C19 N1 0.5(4)
C17 C18 C19 C20 -179.6(2)
C24 N2 C20 C21 -0.4(3)
Zn1 N2 C20 C21 178.29(16)
C24 N2 C20 C19 179.77(18)
Zn1 N2 C20 C19 -1.6(2)
N1 C19 C20 N2 0.6(3)
C18 C19 C20 N2 -179.3(2)
N1 C19 C20 C21 -179.3(2)
C18 C19 C20 C21 0.8(3)
N2 C20 C21 C22 -0.1(3)
C19 C20 C21 C22 179.8(2)
C20 C21 C22 C23 0.3(4)
C21 C22 C23 C24 -0.1(4)
C20 N2 C24 C23 0.6(3)
Zn1 N2 C24 C23 -177.97(17)
C22 C23 C24 N2 -0.3(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309313
