#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/42/4504279.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_4504279
loop_
_publ_author_name
'Wu, La-Mei'
'Teng, Han-Bing'
'Feng, Xi-Chun'
'Ke, Xian-Bing'
'Zhu, Qi-Feng'
'Su, Jiang-Tao'
'Xu, Wen-Jin'
'Hu, Xian-Ming'
_publ_section_title
;
 Supramolecular Networks in Crystals of Metal(II) Complexes with
 Water-Soluble Salicylaldehyde-2-sulfobenzoylhydrazone Anion Ligand
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1337
_journal_paper_doi               10.1021/cg070196f
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C28 H36 Mn2 N4 O18 S2'
_chemical_formula_weight         890.61
_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                107.715(2)
_cell_angle_beta                 95.322(2)
_cell_angle_gamma                103.939(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1452(11)
_cell_length_b                   10.3790(12)
_cell_length_c                   10.7212(12)
_cell_measurement_reflns_used    1699
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.40
_cell_volume                     925.54(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6971
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0448
_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)+(0.0651P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                2688
_reflns_number_total             3964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070196fsi20070227_112546.cif
_cod_data_source_block           complex_3_cm
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504279
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
Mn1 Mn 0.06582(6) 0.57093(6) 0.89380(5) 0.02727(18) Uani 1 1 d .
S1 S 0.06801(12) 0.98029(10) 0.75679(9) 0.0326(3) Uani 1 1 d .
C1 C 0.2838(4) 0.5388(4) 1.1239(3) 0.0298(8) Uani 1 1 d .
C2 C 0.2964(5) 0.4752(4) 1.2204(4) 0.0392(10) Uani 1 1 d .
H2 H 0.2088 0.4161 1.2324 0.047 Uiso 1 1 calc R
C3 C 0.4343(6) 0.4975(5) 1.2982(4) 0.0495(12) Uani 1 1 d .
H3 H 0.4380 0.4546 1.3625 0.059 Uiso 1 1 calc R
C4 C 0.5691(5) 0.5835(5) 1.2820(4) 0.0476(11) Uani 1 1 d .
H4 H 0.6623 0.5989 1.3351 0.057 Uiso 1 1 calc R
C5 C 0.5605(5) 0.6441(5) 1.1864(4) 0.0407(10) Uani 1 1 d .
H5 H 0.6499 0.7011 1.1747 0.049 Uiso 1 1 calc R
C6 C 0.4212(5) 0.6240(4) 1.1044(3) 0.0326(9) Uani 1 1 d .
C7 C 0.4316(5) 0.6914(4) 1.0049(4) 0.0371(9) Uani 1 1 d .
H7 H 0.5271 0.7463 1.0020 0.045 Uiso 1 1 calc R
C8 C 0.2268(4) 0.7400(4) 0.7403(3) 0.0268(8) Uani 1 1 d .
C9 C 0.2541(4) 0.8175(4) 0.6448(3) 0.0283(8) Uani 1 1 d .
C10 C 0.1840(4) 0.9213(4) 0.6395(3) 0.0283(8) Uani 1 1 d .
C11 C 0.2024(5) 0.9801(4) 0.5397(4) 0.0369(9) Uani 1 1 d .
H11 H 0.1582 1.0515 0.5377 0.044 Uiso 1 1 calc R
C12 C 0.2854(5) 0.9337(4) 0.4442(4) 0.0428(10) Uani 1 1 d .
H12 H 0.2921 0.9702 0.3750 0.051 Uiso 1 1 calc R
C13 C 0.3592(5) 0.8333(4) 0.4491(4) 0.0430(10) Uani 1 1 d .
H13 H 0.4181 0.8046 0.3855 0.052 Uiso 1 1 calc R
C14 C 0.3447(5) 0.7760(4) 0.5495(4) 0.0393(10) Uani 1 1 d .
H14 H 0.3952 0.7093 0.5541 0.047 Uiso 1 1 calc R
N1 N 0.3148(3) 0.6798(3) 0.9190(3) 0.0297(7) Uani 1 1 d .
N2 N 0.3453(4) 0.7526(3) 0.8296(3) 0.0345(7) Uani 1 1 d D
H2A H 0.4415(17) 0.790(4) 0.829(4) 0.041 Uiso 1 1 d D
O1 O 0.1483(3) 0.5184(3) 1.0545(2) 0.0340(6) Uani 1 1 d .
O2 O 0.0978(3) 0.6640(3) 0.7346(2) 0.0305(6) Uani 1 1 d .
O3 O 0.0343(4) 0.3777(3) 0.7294(3) 0.0439(7) Uani 1 1 d D
H3A H 0.029(5) 0.301(2) 0.737(4) 0.066 Uiso 1 1 d D
H3B H 0.047(6) 0.378(4) 0.655(2) 0.066 Uiso 1 1 d D
O4 O 0.0285(5) 0.7732(3) 0.9929(3) 0.0624(10) Uani 1 1 d D
H4A H 0.035(6) 0.832(4) 0.955(4) 0.094 Uiso 1 1 d D
H4B H -0.022(6) 0.792(5) 1.053(4) 0.094 Uiso 1 1 d D
O5 O 0.1368(3) 0.9755(3) 0.8823(2) 0.0416(7) Uani 1 1 d .
O6 O -0.0854(3) 0.8846(3) 0.7067(3) 0.0459(7) Uani 1 1 d .
O7 O 0.0745(4) 1.1236(3) 0.7634(3) 0.0478(8) Uani 1 1 d .
O8 O 0.6585(4) 0.9059(4) 0.8574(4) 0.0754(11) Uani 1 1 d D
H8A H 0.611(7) 0.943(6) 0.817(4) 0.113 Uiso 1 1 d D
H8B H 0.657(7) 0.937(6) 0.9376(14) 0.113 Uiso 1 1 d D
O9 O 0.1255(4) 0.3862(4) 0.4936(3) 0.0571(9) Uani 1 1 d D
H9A H 0.054(4) 0.397(5) 0.449(4) 0.086 Uiso 1 1 d D
H9B H 0.161(5) 0.328(5) 0.446(4) 0.086 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 80.45(10) . 2_567
O1 Mn1 O3 101.55(11) . .
O1 Mn1 O3 90.32(11) 2_567 .
O1 Mn1 O4 101.98(12) . .
O1 Mn1 O4 85.32(12) 2_567 .
O3 Mn1 O4 154.99(14) . .
O1 Mn1 O2 152.58(10) . .
O1 Mn1 O2 126.92(9) 2_567 .
O3 Mn1 O2 81.93(10) . .
O4 Mn1 O2 81.12(10) . .
O1 Mn1 N1 80.99(10) . .
O1 Mn1 N1 159.09(10) 2_567 .
O3 Mn1 N1 102.78(11) . .
O4 Mn1 N1 89.19(13) . .
O2 Mn1 N1 71.78(10) . .
O6 S1 O5 112.83(17) . .
O6 S1 O7 112.42(17) . .
O5 S1 O7 111.86(17) . .
O6 S1 C10 106.82(16) . .
O5 S1 C10 106.08(16) . .
O7 S1 C10 106.26(16) . .
O1 C1 C2 119.9(4) . .
O1 C1 C6 122.5(3) . .
C2 C1 C6 117.5(3) . .
C3 C2 C1 121.9(4) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C2 C3 C4 121.0(4) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 118.2(4) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C4 C5 C6 122.6(4) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C1 118.7(3) . .
C5 C6 C7 116.0(4) . .
C1 C6 C7 125.3(3) . .
N1 C7 C6 123.6(4) . .
N1 C7 H7 118.2 . .
C6 C7 H7 118.2 . .
O2 C8 N2 121.3(3) . .
O2 C8 C9 120.5(3) . .
N2 C8 C9 118.2(3) . .
C10 C9 C14 119.0(3) . .
C10 C9 C8 122.5(3) . .
C14 C9 C8 118.3(3) . .
C11 C10 C9 119.8(3) . .
C11 C10 S1 118.5(3) . .
C9 C10 S1 121.8(3) . .
C12 C11 C10 120.4(3) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 120.9(4) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 119.3(4) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C9 120.6(4) . .
C13 C14 H14 119.7 . .
C9 C14 H14 119.7 . .
C7 N1 N2 116.1(3) . .
C7 N1 Mn1 131.2(3) . .
N2 N1 Mn1 112.6(2) . .
C8 N2 N1 116.6(3) . .
C8 N2 H2A 126(3) . .
N1 N2 H2A 117(3) . .
C1 O1 Mn1 136.2(2) . .
C1 O1 Mn1 124.0(2) . 2_567
Mn1 O1 Mn1 99.55(10) . 2_567
C8 O2 Mn1 117.2(2) . .
Mn1 O3 H3A 125(3) . .
Mn1 O3 H3B 122(3) . .
H3A O3 H3B 111.8(18) . .
Mn1 O4 H4A 120(3) . .
Mn1 O4 H4B 128(3) . .
H4A O4 H4B 108.7(17) . .
H8A O8 H8B 109.6(18) . .
H9A O9 H9B 110.2(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.089(2) .
Mn1 O1 2.154(3) 2_567
Mn1 O3 2.165(3) .
Mn1 O4 2.170(3) .
Mn1 O2 2.212(2) .
Mn1 N1 2.235(3) .
S1 O6 1.452(3) .
S1 O5 1.452(3) .
S1 O7 1.454(3) .
S1 C10 1.782(4) .
C1 O1 1.320(4) .
C1 C2 1.396(5) .
C1 C6 1.425(5) .
C2 C3 1.374(6) .
C2 H2 0.9300 .
C3 C4 1.397(6) .
C3 H3 0.9300 .
C4 C5 1.362(6) .
C4 H4 0.9300 .
C5 C6 1.411(5) .
C5 H5 0.9300 .
C6 C7 1.441(5) .
C7 N1 1.301(5) .
C7 H7 0.9300 .
C8 O2 1.236(4) .
C8 N2 1.331(5) .
C8 C9 1.486(5) .
C9 C10 1.393(5) .
C9 C14 1.406(5) .
C10 C11 1.388(5) .
C11 C12 1.370(5) .
C11 H11 0.9300 .
C12 C13 1.383(5) .
C12 H12 0.9300 .
C13 C14 1.381(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
N1 N2 1.400(4) .
N2 H2A 0.873(10) .
O1 Mn1 2.154(3) 2_567
O3 H3A 0.815(10) .
O3 H3B 0.818(10) .
O4 H4A 0.825(10) .
O4 H4B 0.828(10) .
O8 H8A 0.824(10) .
O8 H8B 0.825(10) .
O9 H9A 0.823(10) .
O9 H9B 0.823(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
N2 H2A O8 0.873(10) 1.997(13) 2.860(5) 169(4) .
O3 H3A O7 0.815(10) 2.075(16) 2.872(4) 165(5) 1_545
O4 H4B O7 0.828(10) 2.05(2) 2.846(4) 161(6) 2_577
O3 H3B O9 0.818(10) 1.952(15) 2.755(4) 167(5) .
O4 H4A O5 0.825(10) 1.97(2) 2.744(4) 157(5) .
O8 H8B O5 0.825(10) 2.36(5) 2.939(5) 128(5) 2_677
C4 H4 O9 0.93 2.49 3.399(5) 167.0 2_667
O9 H9A O2 0.823(10) 2.13(3) 2.865(4) 149(4) 2_566
O9 H9B O6 0.823(10) 2.21(4) 2.886(4) 140(5) 2_566
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -177.7(4) . .
C6 C1 C2 C3 2.6(6) . .
C1 C2 C3 C4 -1.1(6) . .
C2 C3 C4 C5 -0.4(6) . .
C3 C4 C5 C6 0.4(6) . .
C4 C5 C6 C1 1.1(6) . .
C4 C5 C6 C7 -178.0(4) . .
O1 C1 C6 C5 177.7(3) . .
C2 C1 C6 C5 -2.6(5) . .
O1 C1 C6 C7 -3.2(6) . .
C2 C1 C6 C7 176.5(4) . .
C5 C6 C7 N1 177.8(4) . .
C1 C6 C7 N1 -1.2(6) . .
O2 C8 C9 C10 63.3(5) . .
N2 C8 C9 C10 -118.1(4) . .
O2 C8 C9 C14 -111.4(4) . .
N2 C8 C9 C14 67.2(5) . .
C14 C9 C10 C11 1.0(6) . .
C8 C9 C10 C11 -173.7(3) . .
C14 C9 C10 S1 -179.8(3) . .
C8 C9 C10 S1 5.5(5) . .
O6 S1 C10 C11 93.3(3) . .
O5 S1 C10 C11 -146.1(3) . .
O7 S1 C10 C11 -26.9(4) . .
O6 S1 C10 C9 -85.9(3) . .
O5 S1 C10 C9 34.7(4) . .
O7 S1 C10 C9 153.9(3) . .
C9 C10 C11 C12 1.9(6) . .
S1 C10 C11 C12 -177.3(3) . .
C10 C11 C12 C13 -3.6(6) . .
C11 C12 C13 C14 2.1(6) . .
C12 C13 C14 C9 0.9(6) . .
C10 C9 C14 C13 -2.4(6) . .
C8 C9 C14 C13 172.5(4) . .
C6 C7 N1 N2 179.9(3) . .
C6 C7 N1 Mn1 3.5(6) . .
O1 Mn1 N1 C7 -1.6(3) . .
O1 Mn1 N1 C7 26.0(5) 2_567 .
O3 Mn1 N1 C7 -101.5(3) . .
O4 Mn1 N1 C7 100.6(3) . .
O2 Mn1 N1 C7 -178.4(3) . .
O1 Mn1 N1 N2 -178.1(2) . .
O1 Mn1 N1 N2 -150.4(3) 2_567 .
O3 Mn1 N1 N2 82.0(2) . .
O4 Mn1 N1 N2 -75.8(2) . .
O2 Mn1 N1 N2 5.1(2) . .
O2 C8 N2 N1 -2.3(5) . .
C9 C8 N2 N1 179.1(3) . .
C7 N1 N2 C8 179.3(3) . .
Mn1 N1 N2 C8 -3.7(4) . .
C2 C1 O1 Mn1 -174.0(3) . .
C6 C1 O1 Mn1 5.7(5) . .
C2 C1 O1 Mn1 13.8(5) . 2_567
C6 C1 O1 Mn1 -166.5(2) . 2_567
O1 Mn1 O1 C1 -173.4(4) 2_567 .
O3 Mn1 O1 C1 98.2(3) . .
O4 Mn1 O1 C1 -90.3(3) . .
O2 Mn1 O1 C1 3.5(5) . .
N1 Mn1 O1 C1 -3.1(3) . .
O1 Mn1 O1 Mn1 0.0 2_567 2_567
O3 Mn1 O1 Mn1 -88.36(12) . 2_567
O4 Mn1 O1 Mn1 83.09(13) . 2_567
O2 Mn1 O1 Mn1 176.90(15) . 2_567
N1 Mn1 O1 Mn1 170.33(12) . 2_567
N2 C8 O2 Mn1 7.3(4) . .
C9 C8 O2 Mn1 -174.1(2) . .
O1 Mn1 O2 C8 -13.5(4) . .
O1 Mn1 O2 C8 162.6(2) 2_567 .
O3 Mn1 O2 C8 -113.1(2) . .
O4 Mn1 O2 C8 85.4(3) . .
N1 Mn1 O2 C8 -6.7(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345053
