#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/17/2211738.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_2211738
loop_
_publ_author_name
'Wang, Guan-Hua'
'Li, Zhi-Gang'
'Xu, Jing-Wei'
'Hu, Ning-Hai'
_publ_section_title
;catena-Poly[[[di-μ-acetato-κ⁴O:O'-bis[(acetato-κ²O,O')manganese(II)]]-di-μ-4,4'-bipyridine-κ⁴N:N']
 monohydrate]
;
_journal_coeditor_code           BI2121
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m289
_journal_page_last               m291
_journal_paper_doi               10.1107/S1600536806054377
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn2 (C2 H3 O2)4 (C10 H8 N2)2], H2 O'
_chemical_formula_moiety         'C28 H28 Mn2 N4 O8, H2 O'
_chemical_formula_sum            'C28 H30 Mn2 N4 O9'
_chemical_formula_weight         676.44
_chemical_name_systematic
;
catena-Poly[[[di-μ-acetato-κ⁴O:O'-bis[(acetato-κ²O,O')manganese(II)]]-
di-μ-4,4'-bipyridine-κ⁴N:N'] monohydrate]
;
_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                 92.071(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.385(4)
_cell_length_b                   11.664(4)
_cell_length_c                   19.470(6)
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.52
_cell_volume                     3037.7(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker,2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8397
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0637P)²+1.7367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                2304
_reflns_number_total             2970
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2121.cif
_cod_data_source_block           I
_cod_original_cell_volume        3037.6(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211738
_cod_database_fobs_code          2211738
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
Mn Mn1 0.86136(3) 0.24471(3) 0.435998(18) 0.04145(16) Uani d . 1
O O1 0.83301(14) 0.06338(14) 0.45117(9) 0.0555(5) Uani d . 1
O O2 0.7288(2) 0.1241(3) 0.52549(15) 0.1299(14) Uani d . 1
O O3 0.96260(17) 0.37426(17) 0.38979(11) 0.0732(6) Uani d . 1
O O4 0.99446(15) 0.19667(17) 0.36950(10) 0.0633(5) Uani d . 1
O O5 1.0000 0.0591(2) 0.2500 0.0699(8) Uani d S 1
H H5A 1.0049 0.1062 0.2878 0.084 Uiso d . 1
N N1 0.75630(16) 0.23778(16) 0.34171(11) 0.0444(5) Uani d . 1
N N2 0.95895(16) 0.25074(17) 0.53372(11) 0.0450(5) Uani d . 1
C C1 0.7478(2) 0.1450(2) 0.30123(13) 0.0499(6) Uani d . 1
H H1 0.7829 0.0793 0.3143 0.060 Uiso calc R 1
C C2 0.68991(19) 0.1420(2) 0.24147(12) 0.0468(6) Uani d . 1
H H2 0.6861 0.0753 0.2154 0.056 Uiso calc R 1
C C3 0.63728(18) 0.23887(18) 0.22029(12) 0.0386(5) Uani d . 1
C C4 0.64482(18) 0.3345(2) 0.26246(12) 0.0440(6) Uani d . 1
H H4 0.6099 0.4011 0.2509 0.053 Uiso calc R 1
C C5 0.70414(19) 0.3299(2) 0.32128(12) 0.0470(6) Uani d . 1
H H5 0.7083 0.3952 0.3487 0.056 Uiso calc R 1
C C6 1.0020(2) 0.1571(2) 0.56027(13) 0.0538(7) Uani d . 1
H H6 0.9926 0.0881 0.5370 0.065 Uiso calc R 1
C C7 1.0594(2) 0.1566(2) 0.61995(13) 0.0506(6) Uani d . 1
H H7 1.0873 0.0884 0.6364 0.061 Uiso calc R 1
C C8 1.07584(18) 0.25805(18) 0.65567(12) 0.0378(5) Uani d . 1
C C9 1.03171(19) 0.3558(2) 0.62783(13) 0.0459(6) Uani d . 1
H H9 1.0405 0.4261 0.6497 0.055 Uiso calc R 1
C C10 0.97520(19) 0.3485(2) 0.56800(13) 0.0500(6) Uani d . 1
H H10 0.9465 0.4153 0.5502 0.060 Uiso calc R 1
C C11 0.7712(2) 0.0462(3) 0.49604(13) 0.0575(8) Uani d . 1
C C12 0.7510(3) -0.0746(4) 0.5160(2) 0.1208(17) Uani d . 1
H H12A 0.7978 -0.0975 0.5520 0.145 Uiso calc R 1
H H12B 0.7580 -0.1237 0.4769 0.145 Uiso calc R 1
H H12C 0.6843 -0.0806 0.5320 0.145 Uiso calc R 1
C C13 1.0156(2) 0.2997(3) 0.36390(14) 0.0559(7) Uani d . 1
C C14 1.1064(3) 0.3347(4) 0.3254(2) 0.1011(13) Uani d . 1
H H14A 1.1190 0.4149 0.3324 0.121 Uiso calc R 1
H H14B 1.0949 0.3200 0.2773 0.121 Uiso calc R 1
H H14C 1.1632 0.2913 0.3421 0.121 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
O2 Mn1 O1 7_656 . 123.70(13)
O2 Mn1 O3 7_656 . 90.90(14)
O1 Mn1 O3 . . 145.41(7)
O2 Mn1 N2 7_656 . 89.94(8)
O1 Mn1 N2 . . 90.82(7)
O3 Mn1 N2 . . 88.72(8)
O2 Mn1 N1 7_656 . 88.14(8)
O1 Mn1 N1 . . 88.23(7)
O3 Mn1 N1 . . 93.73(8)
N2 Mn1 N1 . . 176.90(7)
O2 Mn1 O4 7_656 . 147.20(13)
O1 Mn1 O4 . . 88.98(7)
O3 Mn1 O4 . . 56.51(7)
N2 Mn1 O4 . . 92.60(8)
N1 Mn1 O4 . . 90.34(8)
C11 O1 Mn1 . . 112.18(19)
C11 O2 Mn1 . 7_656 171.1(2)
C13 O3 Mn1 . . 93.08(17)
C13 O4 Mn1 . . 89.85(16)
C5 N1 C1 . . 116.2(2)
C5 N1 Mn1 . . 120.93(16)
C1 N1 Mn1 . . 122.70(16)
C6 N2 C10 . . 116.5(2)
C6 N2 Mn1 . . 121.89(16)
C10 N2 Mn1 . . 121.61(16)
N1 C1 C2 . . 123.5(2)
N1 C1 H1 . . 118.3
C2 C1 H1 . . 118.3
C1 C2 C3 . . 119.7(2)
C1 C2 H2 . . 120.1
C3 C2 H2 . . 120.1
C2 C3 C4 . . 117.0(2)
C2 C3 C8 . 8_455 122.3(2)
C4 C3 C8 . 8_455 120.7(2)
C5 C4 C3 . . 119.4(2)
C5 C4 H4 . . 120.3
C3 C4 H4 . . 120.3
N1 C5 C4 . . 124.1(2)
N1 C5 H5 . . 117.9
C4 C5 H5 . . 117.9
N2 C6 C7 . . 123.7(2)
N2 C6 H6 . . 118.1
C7 C6 H6 . . 118.1
C6 C7 C8 . . 119.7(2)
C6 C7 H7 . . 120.1
C8 C7 H7 . . 120.1
C9 C8 C7 . . 116.7(2)
C9 C8 C3 . 8_556 121.9(2)
C7 C8 C3 . 8_556 121.4(2)
C10 C9 C8 . . 119.8(2)
C10 C9 H9 . . 120.1
C8 C9 H9 . . 120.1
N2 C10 C9 . . 123.7(2)
N2 C10 H10 . . 118.2
C9 C10 H10 . . 118.2
O2 C11 O1 . . 122.8(4)
O2 C11 C12 . . 119.2(4)
O1 C11 C12 . . 117.9(3)
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
O3 C13 O4 . . 120.5(2)
O3 C13 C14 . . 119.7(3)
O4 C13 C14 . . 119.8(3)
O3 C13 Mn1 . . 58.68(14)
O4 C13 Mn1 . . 61.86(13)
C14 C13 Mn1 . . 177.2(2)
C13 C14 H14A . . 109.5
C13 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C13 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O2 7_656 2.104(2)
Mn1 O1 . 2.1707(19)
Mn1 O3 . 2.240(2)
Mn1 N2 . 2.270(2)
Mn1 N1 . 2.273(2)
Mn1 O4 . 2.3087(19)
O1 C11 . 1.241(3)
O2 C11 . 1.225(4)
O3 C13 . 1.241(3)
O4 C13 . 1.241(4)
O5 H5A . 0.919
N1 C5 . 1.334(3)
N1 C1 . 1.341(3)
N2 C6 . 1.331(3)
N2 C10 . 1.335(3)
C1 C2 . 1.375(3)
C1 H1 . 0.930
C2 C3 . 1.386(3)
C2 H2 . 0.930
C3 C4 . 1.386(3)
C3 C8 8_455 1.478(4)
C4 C5 . 1.371(3)
C4 H4 . 0.930
C5 H5 . 0.930
C6 C7 . 1.370(3)
C6 H6 . 0.930
C7 C8 . 1.386(3)
C7 H7 . 0.930
C8 C9 . 1.385(3)
C8 C3 8_556 1.478(4)
C9 C10 . 1.368(3)
C9 H9 . 0.930
C10 H10 . 0.930
C11 C12 . 1.489(6)
C12 H12A . 0.960
C12 H12B . 0.960
C12 H12C . 0.960
C13 C14 . 1.507(4)
C14 H14A . 0.960
C14 H14B . 0.960
C14 H14C . 0.960
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_publ_flag
O5 H5A O4 0.92 1.92 2.829(2) 171 y
