#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/85/2208509.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_2208509
loop_
_publ_author_name
'Zeng, Ming-Hua'
'Wu, Mei-Chun'
'Ng, Seik Weng'
_publ_section_title
;
 Tetraaquabis[4-(4-pyridyl)benzoato-κN]manganese(II)
;
_journal_coeditor_code           BT2016
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m661
_journal_page_last               m662
_journal_paper_doi               10.1107/S1600536806006854
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C12 H8 N O2)2 (H2 O)4]'
_chemical_formula_moiety         'C24 H24 Mn N2 O8'
_chemical_formula_sum            'C24 H24 Mn N2 O8'
_chemical_formula_weight         523.39
_chemical_name_systematic
;
Tetraaquabis[4-(4-pyridyl)benzoato-\kN]manganese(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                95.201(2)
_cell_angle_beta                 96.001(3)
_cell_angle_gamma                112.0420(10)
_cell_formula_units_Z            1
_cell_length_a                   6.3442(3)
_cell_length_b                   7.1089(3)
_cell_length_c                   13.2655(6)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.5
_cell_volume                     546.01(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'difference Fourier with Mn1 at (1/2, 1/2, 1/2)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4291
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         3.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             271
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.036
_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)+(0.0522P)²+0.1086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                2103
_reflns_number_total             2694
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2016.cif
_cod_data_source_block           I
_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 

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_database_code               2208509
_cod_database_fobs_code          2208509
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
Mn Mn1 0.5000 0.5000 0.5000 0.03110(10) Uani d S 1
O O1 -0.1498(3) 0.1887(3) -0.36550(10) 0.0460(4) Uani d . 1
O O2 -0.5018(2) 0.0478(2) -0.32340(10) 0.0420(3) Uani d . 1
O O1W 0.6818(2) 0.3008(2) 0.46900(10) 0.0362(3) Uani d D 1
O O2w 0.7473(3) 0.7630(2) 0.44150(10) 0.0447(4) Uani d D 1
N N1 0.3135(3) 0.3900(3) 0.33680(10) 0.0335(4) Uani d . 1
C C1 -0.2855(3) 0.1321(3) -0.30180(10) 0.0332(4) Uani d . 1
C C2 -0.1822(3) 0.1712(3) -0.19030(10) 0.0289(4) Uani d . 1
C C3 0.0515(3) 0.2221(3) -0.16120(10) 0.0348(4) Uani d . 1
C C4 0.1441(3) 0.2599(3) -0.05860(10) 0.0346(4) Uani d . 1
C C5 0.0096(3) 0.2519(3) 0.01830(10) 0.0276(4) Uani d . 1
C C6 -0.2250(3) 0.2004(3) -0.01160(10) 0.0331(4) Uani d . 1
C C7 -0.3185(3) 0.1597(3) -0.11430(10) 0.0332(4) Uani d . 1
C C8 0.4399(3) 0.4080(3) 0.26080(10) 0.0366(4) Uani d . 1
C C9 0.3483(3) 0.3641(3) 0.15830(10) 0.0351(4) Uani d . 1
C C10 0.1119(3) 0.2962(3) 0.12860(10) 0.0281(4) Uani d . 1
C C11 -0.0188(3) 0.2735(3) 0.2077(2) 0.0374(4) Uani d . 1
C C12 0.0856(3) 0.3211(3) 0.3087(2) 0.0397(5) Uani d . 1
H H1w1 0.733(5) 0.257(4) 0.519(2) 0.070(10) Uiso d D 1
H H1w2 0.618(5) 0.191(3) 0.427(2) 0.070(10) Uiso d D 1
H H2w1 0.873(3) 0.780(5) 0.419(2) 0.070(10) Uiso d D 1
H H2w2 0.680(5) 0.833(5) 0.414(2) 0.100(10) Uiso d D 1
H H3 0.1464 0.2308 -0.2110 0.042 Uiso calc R 1
H H4 0.3005 0.2914 -0.0407 0.041 Uiso calc R 1
H H6 -0.3200 0.1933 0.0380 0.040 Uiso calc R 1
H H7 -0.4756 0.1240 -0.1325 0.040 Uiso calc R 1
H H8 0.5985 0.4527 0.2780 0.044 Uiso calc R 1
H H9 0.4451 0.3800 0.1089 0.042 Uiso calc R 1
H H11 -0.1782 0.2258 0.1926 0.045 Uiso calc R 1
H H12 -0.0073 0.3044 0.3597 0.048 Uiso calc 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1w Mn1 O1w . 2_666 180 yes
O1w Mn1 O2w . 2_666 85.66(6) yes
O1w Mn1 O2w . . 94.34(6) yes
O1w Mn1 N1 . . 87.15(5) yes
O1w Mn1 N1 . 2_666 92.85(5) yes
O1w Mn1 O2w 2_666 . 85.66(6) no
O1w Mn1 O2w 2_666 2_666 94.34(6) no
O1w Mn1 N1 2_666 . 92.85(5) no
O1w Mn1 N1 2_666 2_666 87.15(5) no
O2w Mn1 O2w . 2_666 180 yes
O2w Mn1 N1 . . 87.44(6) yes
O2w Mn1 N1 . 2_666 92.56(6) yes
O2w Mn1 N1 2_666 . 92.56(6) no
O2w Mn1 N1 2_666 2_666 87.44(6) no
N1 Mn1 N1 . 2_666 180 yes
C8 N1 C12 . . 116.2(2) no
C8 N1 Mn1 . . 118.20(10) no
C12 N1 Mn1 . . 125.40(10) no
O1 C1 O2 . . 125.2(2) no
O1 C1 C2 . . 117.4(2) no
O2 C1 C2 . . 117.5(2) no
C7 C2 C3 . . 118.3(2) no
C7 C2 C1 . . 120.5(2) no
C3 C2 C1 . . 121.2(2) no
C4 C3 C2 . . 120.5(2) no
C3 C4 C5 . . 121.7(2) no
C4 C5 C6 . . 117.4(2) no
C4 C5 C10 . . 121.3(2) no
C6 C5 C10 . . 121.3(2) no
C7 C6 C5 . . 120.9(2) no
C2 C7 C6 . . 121.2(2) no
N1 C8 C9 . . 123.8(2) no
C8 C9 C10 . . 120.3(2) no
C11 C10 C9 . . 115.7(2) no
C11 C10 C5 . . 123.1(2) no
C9 C10 C5 . . 121.3(2) no
C12 C11 C10 . . 120.6(2) no
N1 C12 C11 . . 123.4(2) no
Mn1 O1w H1w1 . . 118(2) no
Mn1 O1w H1w2 . . 121(2) no
H1w1 O1w H1w2 . . 101(3) no
Mn1 O2w H2w1 . . 132(2) no
Mn1 O2w H2w2 . . 111(2) no
H2w1 O2w H2w2 . . 112(3) no
C4 C3 H3 . . 119.7 no
C2 C3 H3 . . 119.7 no
C3 C4 H4 . . 119.1 no
C5 C4 H4 . . 119.1 no
C7 C6 H6 . . 119.6 no
C5 C6 H6 . . 119.6 no
C2 C7 H7 . . 119.4 no
C6 C7 H7 . . 119.4 no
N1 C8 H8 . . 118.1 no
C9 C8 H8 . . 118.1 no
C8 C9 H9 . . 119.8 no
C10 C9 H9 . . 119.8 no
C12 C11 H11 . . 119.7 no
C10 C11 H11 . . 119.7 no
N1 C12 H12 . . 118.3 no
C11 C12 H12 . . 118.3 no
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
Mn1 O1w . 2.1740(10) yes
Mn1 O1w 2_666 2.1740(10) no
Mn1 O2w . 2.208(2) yes
Mn1 O2w 2_666 2.208(2) no
Mn1 N1 . 2.272(2) yes
Mn1 N1 2_666 2.272(2) no
O1 C1 . 1.253(2) no
O2 C1 . 1.262(2) no
N1 C8 . 1.338(2) no
N1 C12 . 1.339(2) no
C1 C2 . 1.511(3) no
C2 C7 . 1.384(3) no
C2 C3 . 1.389(3) no
C3 C4 . 1.385(3) no
C4 C5 . 1.389(3) no
C5 C6 . 1.396(2) no
C5 C10 . 1.491(2) no
C6 C7 . 1.387(3) no
C8 C9 . 1.380(3) no
C9 C10 . 1.392(3) no
C10 C11 . 1.389(3) no
C11 C12 . 1.383(3) no
O1w H1w1 . 0.850(10) no
O1w H1w2 . 0.850(10) no
O2w H2w1 . 0.850(10) no
O2w H2w2 . 0.850(10) no
C3 H3 . 0.93 no
C4 H4 . 0.93 no
C6 H6 . 0.93 no
C7 H7 . 0.93 no
C8 H8 . 0.93 no
C9 H9 . 0.93 no
C11 H11 . 0.93 no
C12 H12 . 0.93 no
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
O1w H1w1 O1 1_656 0.850(10) 1.810(10) 2.657(2) 174(3) yes
O1w H1w2 O2 2 0.850(10) 1.930(10) 2.779(2) 174(3) yes
O2w H2w1 O1 2_665 0.850(10) 1.900(10) 2.757(2) 179(3) yes
O2w H2w2 O2 2_565 0.850(10) 2.020(10) 2.852(2) 168(3) yes
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
_geom_torsion_publ_flag
O1w Mn1 N1 C8 . -54.4(2) no
O1w Mn1 N1 C8 2_666 125.6(2) no
O2w Mn1 N1 C8 . 40.1(2) no
O2w Mn1 N1 C8 2_666 -139.9(2) no
O1w Mn1 N1 C12 . 130.7(2) no
O1w Mn1 N1 C12 2_666 -49.3(2) no
O2w Mn1 N1 C12 . -134.8(2) no
O2w Mn1 N1 C12 2_666 45.2(2) no
O1 C1 C2 C7 . 164.3(2) no
O2 C1 C2 C7 . -14.6(3) no
O1 C1 C2 C3 . -14.9(3) no
O2 C1 C2 C3 . 166.2(2) no
C7 C2 C3 C4 . 0.1(3) no
C1 C2 C3 C4 . 179.3(2) no
C2 C3 C4 C5 . -1.1(3) no
C3 C4 C5 C6 . 1.1(3) no
C3 C4 C5 C10 . -179.0(2) no
C4 C5 C6 C7 . -0.2(3) no
C10 C5 C6 C7 . 179.9(2) no
C3 C2 C7 C6 . 0.9(3) no
C1 C2 C7 C6 . -178.3(2) no
C5 C6 C7 C2 . -0.8(3) no
C12 N1 C8 C9 . 1.4(3) no
Mn1 N1 C8 C9 . -174.0(2) no
N1 C8 C9 C10 . -0.2(3) no
C8 C9 C10 C11 . -1.2(3) no
C8 C9 C10 C5 . 178.8(2) no
C4 C5 C10 C11 . -174.5(2) no
C6 C5 C10 C11 . 5.4(3) no
C4 C5 C10 C9 . 5.6(3) no
C6 C5 C10 C9 . -174.5(2) no
C9 C10 C11 C12 . 1.4(3) no
C5 C10 C11 C12 . -178.6(2) no
C8 N1 C12 C11 . -1.2(3) no
Mn1 N1 C12 C11 . 173.8(2) no
C10 C11 C12 N1 . -0.2(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308950
