#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/74/4307494.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307494
loop_
_publ_author_name
'K. Prabhakara Rao'
'C. N. R. Rao'
_publ_section_title
;
Coordination Polymers and Hybrid Networks of Different Dimensionalities
Formed by Metal Sulfites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2511
_journal_page_last               2518
_journal_paper_doi               10.1021/ic061988m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C12 H12 N2 O5 S Zn'
_chemical_formula_weight         361.67
_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                64.1720(10)
_cell_angle_beta                 69.3950(10)
_cell_angle_gamma                79.3330(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5737(5)
_cell_length_b                   10.3969(6)
_cell_length_c                   10.3986(6)
_cell_measurement_temperature    293(2)
_cell_volume                     689.38(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens Smart-ccd'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2822
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1931
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0387
_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)+(0.0402P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1689
_reflns_number_total             1931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061988msi20061017_014657_1.cif
_cod_data_source_block           '[Zn(C12H8N2)(SO3)].2H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        C12H12N2O5SZn
_cod_database_code               4307494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2121(7) 0.3707(5) 0.4880(4) 0.0500(11) Uani 1 1 d . . .
H1 H 0.1937 0.2962 0.5825 0.060 Uiso 1 1 calc R . .
C2 C 0.2537(7) 0.5045(5) 0.4674(5) 0.0567(12) Uani 1 1 d . . .
H2 H 0.2612 0.5179 0.5481 0.068 Uiso 1 1 calc R . .
C3 C 0.2832(6) 0.6152(5) 0.3314(5) 0.0489(11) Uani 1 1 d . . .
H3 H 0.3094 0.7048 0.3184 0.059 Uiso 1 1 calc R . .
C4 C 0.2736(5) 0.5929(4) 0.2095(4) 0.0357(9) Uani 1 1 d . . .
C5 C 0.2313(5) 0.4565(4) 0.2382(4) 0.0295(8) Uani 1 1 d . . .
C6 C 0.3115(6) 0.7011(4) 0.0600(5) 0.0428(10) Uani 1 1 d . . .
H6 H 0.3400 0.7922 0.0408 0.051 Uiso 1 1 calc R . .
C7 C 0.3065(6) 0.6725(4) -0.0545(4) 0.0417(10) Uani 1 1 d . . .
H7 H 0.3331 0.7441 -0.1511 0.050 Uiso 1 1 calc R . .
C8 C 0.2612(5) 0.5347(4) -0.0286(4) 0.0340(9) Uani 1 1 d . . .
C9 C 0.2227(5) 0.4262(4) 0.1166(4) 0.0294(8) Uani 1 1 d . . .
C10 C 0.2530(6) 0.4976(4) -0.1422(4) 0.0397(10) Uani 1 1 d . . .
H10 H 0.2774 0.5654 -0.2406 0.048 Uiso 1 1 calc R . .
C11 C 0.2094(6) 0.3630(4) -0.1072(4) 0.0431(10) Uani 1 1 d . . .
H11 H 0.2053 0.3379 -0.1817 0.052 Uiso 1 1 calc R . .
C12 C 0.1710(6) 0.2629(4) 0.0403(4) 0.0382(9) Uani 1 1 d . . .
H12 H 0.1403 0.1713 0.0628 0.046 Uiso 1 1 calc R . .
N1 N 0.1764(4) 0.2933(3) 0.1505(3) 0.0315(7) Uani 1 1 d . . .
N2 N 0.1976(5) 0.3454(3) 0.3762(3) 0.0365(8) Uani 1 1 d . . .
O1 O 0.1211(4) -0.0021(3) 0.6098(3) 0.0509(8) Uani 1 1 d . . .
O2 O 0.3172(4) 0.0154(3) 0.3715(3) 0.0450(7) Uani 1 1 d . . .
O3 O 0.1747(4) -0.2107(3) 0.5594(3) 0.0427(7) Uani 1 1 d . . .
O4 O 0.5306(5) -0.0643(4) 0.1389(4) 0.0638(9) Uani 1 1 d D . .
O5 O 0.1067(5) 0.0737(4) 0.8475(4) 0.0646(9) Uani 1 1 d D . .
Zn Zn 0.10430(6) 0.16428(4) 0.38344(4) 0.0358(2) Uani 1 1 d . . .
S S 0.28010(14) -0.08737(10) 0.53674(10) 0.0370(3) Uani 1 1 d . . .
H4A H 0.435(6) -0.026(6) 0.202(5) 0.10(2) Uiso 1 1 d D . .
H4B H 0.654(4) -0.067(7) 0.145(7) 0.12(3) Uiso 1 1 d D . .
H5A H 0.130(12) -0.001(7) 0.934(5) 0.19(4) Uiso 1 1 d D . .
H5B H 0.097(7) 0.031(5) 0.786(4) 0.064(14) Uiso 1 1 d D . .
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'
Zn Zn 0.2839 1.4301 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 122.2(4) . . ?
N2 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C6 119.5(3) . . ?
C3 C4 C6 123.3(4) . . ?
N2 C5 C4 123.8(3) . . ?
N2 C5 C9 116.5(3) . . ?
C4 C5 C9 119.7(3) . . ?
C7 C6 C4 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C4 C6 H6 119.5 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C10 116.4(3) . . ?
C9 C8 C7 119.7(3) . . ?
C10 C8 C7 124.0(3) . . ?
N1 C9 C8 123.2(3) . . ?
N1 C9 C5 117.6(3) . . ?
C8 C9 C5 119.2(3) . . ?
C11 C10 C8 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C8 C10 H10 120.1 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N1 C12 C11 122.4(4) . . ?
N1 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 N1 C9 118.4(3) . . ?
C12 N1 Zn 128.9(3) . . ?
C9 N1 Zn 112.5(2) . . ?
C1 N2 C5 117.0(3) . . ?
C1 N2 Zn 129.6(3) . . ?
C5 N2 Zn 113.1(2) . . ?
S O1 Zn 91.95(13) . . ?
S O2 Zn 101.81(13) . . ?
S O3 Zn 109.33(14) . 2_556 ?
H4A O4 H4B 114(6) . . ?
H5A O5 H5B 107(6) . . ?
O3 Zn O2 148.50(11) 2_556 . ?
O3 Zn N2 98.56(12) 2_556 . ?
O2 Zn N2 111.14(12) . . ?
O3 Zn N1 99.04(11) 2_556 . ?
O2 Zn N1 96.54(10) . . ?
N2 Zn N1 79.44(11) . . ?
O3 Zn O1 98.76(11) 2_556 . ?
O2 Zn O1 65.94(10) . . ?
N2 Zn O1 101.63(11) . . ?
N1 Zn O1 161.79(11) . . ?
O3 Zn S 125.39(8) 2_556 . ?
O2 Zn S 32.62(7) . . ?
N2 Zn S 112.52(9) . . ?
N1 Zn S 129.16(8) . . ?
O1 Zn S 33.54(7) . . ?
O3 S O2 106.14(16) . . ?
O3 S O1 102.04(17) . . ?
O2 S O1 99.67(16) . . ?
O3 S Zn 107.05(11) . . ?
O2 S Zn 45.57(10) . . ?
O1 S Zn 54.50(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.341(5) . ?
C1 C2 1.391(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.352(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(5) . ?
C4 C6 1.430(5) . ?
C5 N2 1.366(4) . ?
C5 C9 1.454(5) . ?
C6 C7 1.361(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.423(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(5) . ?
C8 C10 1.416(5) . ?
C9 N1 1.350(5) . ?
C10 C11 1.358(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.330(5) . ?
C12 H12 0.9300 . ?
N1 Zn 2.115(3) . ?
N2 Zn 2.094(3) . ?
O1 S 1.537(3) . ?
O1 Zn 2.265(3) . ?
O2 S 1.531(3) . ?
O2 Zn 2.028(3) . ?
O3 S 1.524(3) . ?
O3 Zn 2.010(3) 2_556 ?
O4 H4A 0.9499(11) . ?
O4 H4B 0.9500(11) . ?
O5 H5A 0.9499(11) . ?
O5 H5B 0.9499(11) . ?
Zn O3 2.010(3) 2_556 ?
Zn S 2.7802(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4B O5 0.9500(11) 1.831(6) 2.781(6) 179(6) 2_656
O5 H5A O5 0.9499(11) 2.25(7) 2.845(7) 120(6) 2_557
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139128910
