#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/58/2225873.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_2225873
loop_
_publ_author_name
'Cui, Jiang-Dong'
'Zhong, Kai-Long'
'Liu, Yan-Yun'
_publ_section_title
;
 Bis(1,10-phenanthroline-κ²N,N')(sulfato-κ²O,O')zinc(II)
 propane-1,3-diol solvate
;
_journal_coeditor_code           HB5408
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m564
_journal_paper_doi               10.1107/S1600536810014194
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (S O4) (C12 H8 N2)2], C3 H8 O2'
_chemical_formula_moiety         'C24 H16 N4 O4 S Zn, C3 H8 O2'
_chemical_formula_sum            'C27 H24 N4 O6 S Zn'
_chemical_formula_weight         597.96
_chemical_name_systematic
;
Bis(1,10-phenanthroline-κ²N,N')(sulfato-
κ²O,O')zinc(II) propane-1,3-diol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.330(4)
_cell_length_b                   12.406(3)
_cell_length_c                   13.215(3)
_cell_measurement_reflns_used    4259
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      3.1625
_cell_volume                     2554.6(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7464
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.341
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+1.7701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                1932
_reflns_number_total             2241
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5408.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225873
_cod_database_fobs_code          2225873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn Zn1 0.0000 0.31613(4) 0.2500 0.0275(2) Uani d S 1 . .
S S1 0.0000 0.53713(8) 0.2500 0.0261(3) Uani d S 1 . .
O O2 0.05644(17) 0.6038(2) 0.2306(2) 0.0501(7) Uani d . 1 . .
O O1 0.05155(15) 0.46343(17) 0.35278(18) 0.0386(6) Uani d . 1 . .
N N1 0.08295(17) 0.29637(19) 0.1822(2) 0.0279(6) Uani d . 1 . .
N N2 0.09735(17) 0.21096(19) 0.3797(2) 0.0271(6) Uani d . 1 . .
C C9 0.1742(2) 0.1058(3) 0.5575(3) 0.0365(8) Uani d . 1 . .
H H9A 0.1784 0.0812 0.6268 0.044 Uiso calc R 1 . .
C C5 0.2775(2) 0.1280(3) 0.2899(3) 0.0354(8) Uani d . 1 . .
H H5A 0.3165 0.1084 0.2684 0.042 Uiso calc R 1 . .
C C1 0.0755(2) 0.3403(3) 0.0849(3) 0.0347(8) Uani d . 1 . .
H H1A 0.0310 0.3887 0.0408 0.042 Uiso calc R 1 . .
C C7 0.2267(2) 0.1149(2) 0.4258(2) 0.0287(7) Uani d . 1 . .
C C2 0.1314(2) 0.3164(3) 0.0470(3) 0.0370(8) Uani d . 1 . .
H H2A 0.1238 0.3479 -0.0218 0.044 Uiso calc R 1 . .
C C4 0.2084(2) 0.1990(2) 0.2154(3) 0.0302(7) Uani d . 1 . .
C C3 0.1975(2) 0.2465(3) 0.1113(3) 0.0374(8) Uani d . 1 . .
H H3A 0.2353 0.2301 0.0867 0.045 Uiso calc R 1 . .
C C6 0.2869(2) 0.0887(3) 0.3919(3) 0.0348(8) Uani d . 1 . .
H H6A 0.3331 0.0440 0.4405 0.042 Uiso calc R 1 . .
C C8 0.2340(2) 0.0767(2) 0.5317(3) 0.0336(8) Uani d . 1 . .
H H8A 0.2794 0.0321 0.5831 0.040 Uiso calc R 1 . .
C C12 0.14832(19) 0.2268(2) 0.2462(2) 0.0249(6) Uani d . 1 . .
C C10 0.1065(2) 0.1729(3) 0.4796(3) 0.0325(7) Uani d . 1 . .
H H10A 0.0660 0.1918 0.4985 0.039 Uiso calc R 1 . .
C C11 0.15675(19) 0.1826(2) 0.3525(2) 0.0246(6) Uani d . 1 . .
O O3 0.0629(3) 0.8156(2) 0.1807(3) 0.0736(10) Uani d . 1 . .
H H3B 0.0462 0.7553 0.1845 0.110 Uiso calc R 1 . .
C C14 0.0000 0.9448(4) 0.2500 0.0615(17) Uani d S 1 . .
C C13 0.0766(4) 0.8753(4) 0.2756(5) 0.0860(17) Uani d . 1 . .
H H13A 0.1258 0.9217 0.3005 0.103 Uiso calc R 1 . .
H H13B 0.0905 0.8272 0.3412 0.103 Uiso calc R 1 . .
H H14B -0.0159 0.9906 0.1817 0.103 Uiso d R 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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Zn1 N2 2 . 105.08(13) ?
N2 Zn1 N1 2 . 94.08(10) ?
N2 Zn1 N1 . . 77.87(10) y
N2 Zn1 N1 2 2 77.87(10) ?
N2 Zn1 N1 . 2 94.08(10) ?
N1 Zn1 N1 . 2 166.89(13) ?
N2 Zn1 O1 2 . 156.26(9) ?
N2 Zn1 O1 . . 96.15(9) ?
N1 Zn1 O1 . . 100.74(9) ?
N1 Zn1 O1 2 . 90.32(9) ?
N2 Zn1 O1 2 2 96.15(9) ?
N2 Zn1 O1 . 2 156.26(9) ?
N1 Zn1 O1 . 2 90.32(9) ?
N1 Zn1 O1 2 2 100.74(9) ?
O1 Zn1 O1 . 2 65.58(11) y
O2 S1 O2 . 2 110.4(2) n
O2 S1 O1 . 2 110.96(14) ?
O2 S1 O1 2 2 110.01(15) ?
O2 S1 O1 . . 110.01(14) ?
O2 S1 O1 2 . 110.96(14) ?
O1 S1 O1 2 . 104.33(18) n
O2 S1 Zn1 . . 124.79(11) ?
O2 S1 Zn1 2 . 124.79(11) ?
O1 S1 Zn1 2 . 52.17(9) ?
O1 S1 Zn1 . . 52.17(9) ?
S1 O1 Zn1 . . 95.04(11) ?
C1 N1 C12 . . 118.0(3) ?
C1 N1 Zn1 . . 128.2(2) ?
C12 N1 Zn1 . . 113.7(2) ?
C10 N2 C11 . . 118.1(3) ?
C10 N2 Zn1 . . 128.9(2) ?
C11 N2 Zn1 . . 113.02(19) ?
C8 C9 C10 . . 119.7(3) ?
C8 C9 H9A . . 120.2 ?
C10 C9 H9A . . 120.2 ?
C6 C5 C4 . . 120.7(3) ?
C6 C5 H5A . . 119.7 ?
C4 C5 H5A . . 119.7 ?
N1 C1 C2 . . 122.6(3) ?
N1 C1 H1A . . 118.7 ?
C2 C1 H1A . . 118.7 ?
C11 C7 C8 . . 117.3(3) ?
C11 C7 C6 . . 119.6(3) ?
C8 C7 C6 . . 123.1(3) ?
C3 C2 C1 . . 119.5(3) ?
C3 C2 H2A . . 120.3 ?
C1 C2 H2A . . 120.3 ?
C12 C4 C3 . . 116.7(3) ?
C12 C4 C5 . . 119.9(3) ?
C3 C4 C5 . . 123.4(3) ?
C2 C3 C4 . . 119.9(3) ?
C2 C3 H3A . . 120.1 ?
C4 C3 H3A . . 120.1 ?
C5 C6 C7 . . 121.0(3) ?
C5 C6 H6A . . 119.5 ?
C7 C6 H6A . . 119.5 ?
C9 C8 C7 . . 119.4(3) ?
C9 C8 H8A . . 120.3 ?
C7 C8 H8A . . 120.3 ?
N1 C12 C4 . . 123.2(3) ?
N1 C12 C11 . . 117.2(3) ?
C4 C12 C11 . . 119.5(3) ?
N2 C10 C9 . . 123.0(3) ?
N2 C10 H10A . . 118.5 ?
C9 C10 H10A . . 118.5 ?
N2 C11 C7 . . 122.6(3) ?
N2 C11 C12 . . 118.1(3) ?
C7 C11 C12 . . 119.3(3) ?
C13 O3 H3B . . 109.5 ?
C13 C14 C13 2 . 111.2(5) n
C13 C14 H14B 2 . 109.5 ?
C13 C14 H14B . . 109.1 ?
O3 C13 C14 . . 113.7(4) n
O3 C13 H13A . . 108.8 ?
C14 C13 H13A . . 108.8 ?
O3 C13 H13B . . 108.8 ?
C14 C13 H13B . . 108.8 ?
H13A C13 H13B . . 107.7 ?
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
Zn1 N2 2 2.145(3) ?
Zn1 N2 . 2.145(3) y
Zn1 N1 . 2.147(3) y
Zn1 N1 2 2.147(3) ?
Zn1 O1 . 2.174(2) y
Zn1 O1 2 2.174(2) ?
S1 O2 . 1.449(2) n
S1 O2 2 1.449(2) ?
S1 O1 2 1.491(2) ?
S1 O1 . 1.491(2) n
N1 C1 . 1.335(4) ?
N1 C12 . 1.352(4) ?
N2 C10 . 1.327(4) ?
N2 C11 . 1.360(4) ?
C9 C8 . 1.357(5) ?
C9 C10 . 1.395(5) ?
C9 H9A . 0.9300 ?
C5 C6 . 1.356(5) ?
C5 C4 . 1.427(5) ?
C5 H5A . 0.9300 ?
C1 C2 . 1.391(5) ?
C1 H1A . 0.9300 ?
C7 C11 . 1.407(4) ?
C7 C8 . 1.415(4) ?
C7 C6 . 1.429(5) ?
C2 C3 . 1.363(5) ?
C2 H2A . 0.9300 ?
C4 C12 . 1.403(5) ?
C4 C3 . 1.410(4) ?
C3 H3A . 0.9300 ?
C6 H6A . 0.9300 ?
C8 H8A . 0.9300 ?
C12 C11 . 1.439(4) ?
C10 H10A . 0.9300 ?
O3 C13 . 1.361(6) n
O3 H3B . 0.8200 ?
C14 C13 2 1.527(7) ?
C14 C13 . 1.527(7) n
C14 H14B . 0.9728 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
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 H3B O2 . 0.82 1.95 2.727(4) 157
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Zn1 S1 O2 2 . . . -110.63(16) ?
N2 Zn1 S1 O2 . . . . 69.37(16) ?
N1 Zn1 S1 O2 . . . . -10.36(14) ?
N1 Zn1 S1 O2 2 . . . 169.64(14) ?
O1 Zn1 S1 O2 . . . . 89.31(18) ?
O1 Zn1 S1 O2 2 . . . -90.69(18) ?
N2 Zn1 S1 O2 2 . . 2 69.37(16) ?
N2 Zn1 S1 O2 . . . 2 -110.63(16) ?
N1 Zn1 S1 O2 . . . 2 169.64(14) ?
N1 Zn1 S1 O2 2 . . 2 -10.36(14) ?
O1 Zn1 S1 O2 . . . 2 -90.69(18) ?
O1 Zn1 S1 O2 2 . . 2 89.31(18) ?
N2 Zn1 S1 O1 2 . . 2 -19.95(15) ?
N2 Zn1 S1 O1 . . . 2 160.05(15) ?
N1 Zn1 S1 O1 . . . 2 80.33(14) ?
N1 Zn1 S1 O1 2 . . 2 -99.67(14) ?
O1 Zn1 S1 O1 . . . 2 180.0 ?
N2 Zn1 S1 O1 2 . . . 160.05(15) ?
N2 Zn1 S1 O1 . . . . -19.95(15) ?
N1 Zn1 S1 O1 . . . . -99.67(14) ?
N1 Zn1 S1 O1 2 . . . 80.33(14) ?
O1 Zn1 S1 O1 2 . . . 180.0 ?
O2 S1 O1 Zn1 . . . . -119.08(14) ?
O2 S1 O1 Zn1 2 . . . 118.43(14) ?
O1 S1 O1 Zn1 2 . . . 0.0 ?
N2 Zn1 O1 S1 2 . . . -42.3(3) ?
N2 Zn1 O1 S1 . . . . 164.20(12) ?
N1 Zn1 O1 S1 . . . . 85.42(13) ?
N1 Zn1 O1 S1 2 . . . -101.66(13) ?
O1 Zn1 O1 S1 2 . . . 0.0 ?
N2 Zn1 N1 C1 2 . . . 76.3(3) ?
N2 Zn1 N1 C1 . . . . -179.1(3) ?
N1 Zn1 N1 C1 2 . . . 127.8(3) ?
O1 Zn1 N1 C1 . . . . -85.1(3) ?
O1 Zn1 N1 C1 2 . . . -19.9(3) ?
S1 Zn1 N1 C1 . . . . -52.2(3) ?
N2 Zn1 N1 C12 2 . . . -100.9(2) ?
N2 Zn1 N1 C12 . . . . 3.66(19) ?
N1 Zn1 N1 C12 2 . . . -49.37(19) ?
O1 Zn1 N1 C12 . . . . 97.7(2) ?
O1 Zn1 N1 C12 2 . . . 162.9(2) ?
S1 Zn1 N1 C12 . . . . 130.63(19) ?
N2 Zn1 N2 C10 2 . . . -92.4(3) ?
N1 Zn1 N2 C10 . . . . 176.6(3) ?
N1 Zn1 N2 C10 2 . . . -13.9(3) ?
O1 Zn1 N2 C10 . . . . 76.9(3) ?
O1 Zn1 N2 C10 2 . . . 114.9(3) ?
S1 Zn1 N2 C10 . . . . 87.6(3) ?
N2 Zn1 N2 C11 2 . . . 88.39(19) ?
N1 Zn1 N2 C11 . . . . -2.61(19) ?
N1 Zn1 N2 C11 2 . . . 166.92(19) ?
O1 Zn1 N2 C11 . . . . -102.3(2) ?
O1 Zn1 N2 C11 2 . . . -64.3(3) ?
S1 Zn1 N2 C11 . . . . -91.61(19) ?
C12 N1 C1 C2 . . . . 0.6(5) ?
Zn1 N1 C1 C2 . . . . -176.5(2) ?
N1 C1 C2 C3 . . . . -0.8(5) ?
C6 C5 C4 C12 . . . . -1.4(5) ?
C6 C5 C4 C3 . . . . 176.9(3) ?
C1 C2 C3 C4 . . . . 0.1(5) ?
C12 C4 C3 C2 . . . . 0.6(5) ?
C5 C4 C3 C2 . . . . -177.8(3) ?
C4 C5 C6 C7 . . . . 1.7(5) ?
C11 C7 C6 C5 . . . . -0.2(5) ?
C8 C7 C6 C5 . . . . -179.5(3) ?
C10 C9 C8 C7 . . . . -0.1(5) ?
C11 C7 C8 C9 . . . . 0.4(4) ?
C6 C7 C8 C9 . . . . 179.7(3) ?
C1 N1 C12 C4 . . . . 0.2(4) ?
Zn1 N1 C12 C4 . . . . 177.7(2) ?
C1 N1 C12 C11 . . . . 178.3(3) ?
Zn1 N1 C12 C11 . . . . -4.2(3) ?
C3 C4 C12 N1 . . . . -0.8(4) ?
C5 C4 C12 N1 . . . . 177.7(3) ?
C3 C4 C12 C11 . . . . -178.9(3) ?
C5 C4 C12 C11 . . . . -0.4(4) ?
C11 N2 C10 C9 . . . . 0.2(5) ?
Zn1 N2 C10 C9 . . . . -179.0(2) ?
C8 C9 C10 N2 . . . . -0.2(5) ?
C10 N2 C11 C7 . . . . 0.2(4) ?
Zn1 N2 C11 C7 . . . . 179.5(2) ?
C10 N2 C11 C12 . . . . -178.0(3) ?
Zn1 N2 C11 C12 . . . . 1.3(3) ?
C8 C7 C11 N2 . . . . -0.5(4) ?
C6 C7 C11 N2 . . . . -179.8(3) ?
C8 C7 C11 C12 . . . . 177.7(3) ?
C6 C7 C11 C12 . . . . -1.7(4) ?
N1 C12 C11 N2 . . . . 2.0(4) ?
C4 C12 C11 N2 . . . . -179.8(3) ?
N1 C12 C11 C7 . . . . -176.3(2) ?
C4 C12 C11 C7 . . . . 1.9(4) ?
C13 C14 C13 O3 2 . . . 65.1(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139078796
