#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001640.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_7001640
loop_
_publ_author_name
'Liu, Jian-Qiang'
'Zhang, Ya-Nan'
'Wang, Yao-Yu'
'Jin, Jun-Cheng'
'Lermontova, Elmira Kh.'
'Shi, Qi-Zhen'
_publ_section_title
;
 Interplay of coordinative and supramolecular interactions in formation
 of a series of metal--organic complexes bearing diverse
 dimensionalities
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              5365
_journal_page_last               5378
_journal_paper_doi               10.1039/b822083b
_journal_year                    2009
_chemical_formula_moiety         'C26 H20 Mn N8 O2, C14 H6 Mn N2 O8, 4(H2 O)'
_chemical_formula_sum            'C40 H34 Mn2 N10 O14'
_chemical_formula_weight         988.65
_chemical_name_systematic
;
?
;
_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                 93.743(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.337(3)
_cell_length_b                   17.261(3)
_cell_length_c                   17.477(4)
_cell_measurement_reflns_used    3728
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.93
_cell_volume                     4014.8(15)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10239
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.93
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0388
_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)+(0.0749P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                2109
_reflns_number_total             3728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822083b.txt
_cod_data_source_block           compound7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7001640
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_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 -0.1745(3) 0.1934(2) 0.36587(19) 0.0503(9) Uani 1 1 d . . .
H1 H -0.2118 0.2166 0.3252 0.060 Uiso 1 1 calc R . .
C2 C -0.2186(2) 0.1848(2) 0.43494(19) 0.0509(9) Uani 1 1 d . . .
H2 H -0.2847 0.2004 0.4396 0.061 Uiso 1 1 calc R . .
C3 C -0.1646(2) 0.1532(2) 0.49611(19) 0.0474(9) Uani 1 1 d . . .
H3 H -0.1933 0.1472 0.5428 0.057 Uiso 1 1 calc R . .
C4 C -0.0654(2) 0.12985(19) 0.48775(18) 0.0408(8) Uani 1 1 d . . .
C5 C -0.0276(2) 0.13802(18) 0.41504(17) 0.0392(8) Uani 1 1 d . . .
C6 C 0.0727(2) 0.11073(18) 0.40031(18) 0.0397(7) Uani 1 1 d . . .
C7 C 0.1362(2) 0.07864(18) 0.45982(17) 0.0386(8) Uani 1 1 d . . .
C8 C 0.2303(2) 0.05151(19) 0.44171(19) 0.0457(9) Uani 1 1 d . . .
H8 H 0.2743 0.0304 0.4796 0.055 Uiso 1 1 calc R . .
C9 C 0.2567(3) 0.05623(19) 0.36848(19) 0.0479(9) Uani 1 1 d . . .
H9 H 0.3188 0.0377 0.3556 0.058 Uiso 1 1 calc R . .
C10 C 0.1914(2) 0.08846(19) 0.31292(19) 0.0445(8) Uani 1 1 d . . .
H10 H 0.2113 0.0914 0.2630 0.053 Uiso 1 1 calc R . .
C11 C 0.0009(2) 0.09789(19) 0.54788(17) 0.0412(8) Uani 1 1 d . . .
C12 C 0.0966(2) 0.07531(18) 0.53343(18) 0.0418(8) Uani 1 1 d . . .
C13 C 0.0702(3) 0.0567(2) 0.65269(19) 0.0522(9) Uani 1 1 d . . .
H13 H 0.0813 0.0430 0.7040 0.063 Uiso 1 1 calc R . .
C14 C 0.3870(3) 0.0559(2) 0.1335(2) 0.0484(9) Uani 1 1 d . . .
C15 C 0.4544(2) 0.1042(2) 0.08546(18) 0.0433(8) Uani 1 1 d . . .
C16 C 0.4586(3) 0.1003(2) 0.00745(19) 0.0556(10) Uani 1 1 d . . .
H16 H 0.4168 0.0666 -0.0213 0.067 Uiso 1 1 calc R . .
C17 C 0.5258(3) 0.1471(2) -0.0283(2) 0.0579(10) Uani 1 1 d . . .
H17 H 0.5284 0.1461 -0.0813 0.069 Uiso 1 1 calc R . .
C18 C 0.5888(3) 0.1953(2) 0.01579(19) 0.0517(9) Uani 1 1 d . . .
H18 H 0.6357 0.2263 -0.0069 0.062 Uiso 1 1 calc R . .
C19 C 0.5809(2) 0.19667(19) 0.09402(18) 0.0423(8) Uani 1 1 d . . .
C20 C 0.6489(3) 0.2418(2) 0.1507(2) 0.0475(9) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.19323(4) 0.2500 0.0419(2) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.16000(4) 0.2500 0.0437(2) Uani 1 2 d S . .
N1 N -0.08185(19) 0.17030(16) 0.35493(14) 0.0426(7) Uani 1 1 d . . .
N2 N 0.10085(19) 0.11575(15) 0.32756(14) 0.0419(7) Uani 1 1 d . . .
N3 N 0.51314(19) 0.15317(15) 0.12728(14) 0.0391(6) Uani 1 1 d . . .
N4 N -0.0169(2) 0.08609(16) 0.62410(15) 0.0504(7) Uani 1 1 d . . .
N5 N 0.1390(2) 0.04858(18) 0.60308(17) 0.0485(7) Uani 1 1 d D . .
O1 O 0.39258(17) 0.06934(13) 0.20437(12) 0.0508(6) Uani 1 1 d . . .
O2 O 0.3320(2) 0.00698(16) 0.09991(14) 0.0694(8) Uani 1 1 d . . .
O3 O 0.62414(17) 0.23937(14) 0.22007(13) 0.0546(6) Uani 1 1 d . . .
O4 O 0.72363(18) 0.27369(15) 0.12700(14) 0.0607(7) Uani 1 1 d . . .
O1W O 0.09669(17) 0.28530(14) 0.29206(14) 0.0527(6) Uani 1 1 d D . .
H1W H 0.098(3) 0.3288(14) 0.274(2) 0.079 Uiso 1 1 d D . .
H2W H 0.1531(19) 0.2774(19) 0.3163(19) 0.079 Uiso 1 1 d D . .
O2W O 0.1124(2) 0.41878(16) 0.21377(18) 0.0712(8) Uani 1 1 d D . .
H3W H 0.1708(19) 0.413(3) 0.200(2) 0.107 Uiso 1 1 d D . .
H4W H 0.113(3) 0.456(2) 0.245(2) 0.107 Uiso 1 1 d D . .
O3W O 0.3048(2) 0.36727(17) 0.19092(16) 0.0676(8) Uani 1 1 d D . .
H5W H 0.359(2) 0.377(2) 0.165(2) 0.101 Uiso 1 1 d D . .
H6W H 0.324(3) 0.3264(18) 0.215(2) 0.101 Uiso 1 1 d D . .
H5A H 0.1997(16) 0.035(2) 0.609(2) 0.065(12) 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'
Mn Mn 0.3368 0.7283 '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'
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
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C11 125.0(3) . . ?
C5 C4 C11 117.4(3) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C6 116.5(3) . . ?
C4 C5 C6 121.0(3) . . ?
N2 C6 C7 121.9(3) . . ?
N2 C6 C5 117.4(3) . . ?
C7 C6 C5 120.7(3) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C12 125.8(3) . . ?
C6 C7 C12 116.2(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 123.0(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 N4 110.8(3) . . ?
C12 C11 C4 120.6(3) . . ?
N4 C11 C4 128.6(3) . . ?
C11 C12 N5 105.3(3) . . ?
C11 C12 C7 124.0(3) . . ?
N5 C12 C7 130.7(3) . . ?
N5 C13 N4 115.0(3) . . ?
N5 C13 H13 122.5 . . ?
N4 C13 H13 122.5 . . ?
O2 C14 O1 125.9(3) . . ?
O2 C14 C15 117.7(3) . . ?
O1 C14 C15 116.4(3) . . ?
N3 C15 C16 120.9(3) . . ?
N3 C15 C14 113.1(3) . . ?
C16 C15 C14 126.0(3) . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N3 C19 C18 121.3(3) . . ?
N3 C19 C20 113.4(3) . . ?
C18 C19 C20 125.2(3) . . ?
O4 C20 O3 126.7(3) . . ?
O4 C20 C19 118.2(3) . . ?
O3 C20 C19 115.1(3) . . ?
O1W Mn1 O1W 84.44(13) . 2 ?
O1W Mn1 N1 95.60(10) . 2 ?
O1W Mn1 N1 99.51(10) 2 2 ?
O1W Mn1 N1 99.51(10) . . ?
O1W Mn1 N1 95.60(10) 2 . ?
N1 Mn1 N1 159.55(14) 2 . ?
O1W Mn1 N2 162.97(9) . 2 ?
O1W Mn1 N2 85.00(9) 2 2 ?
N1 Mn1 N2 73.05(9) 2 2 ?
N1 Mn1 N2 94.78(10) . 2 ?
O1W Mn1 N2 85.00(9) . . ?
O1W Mn1 N2 162.97(9) 2 . ?
N1 Mn1 N2 94.78(9) 2 . ?
N1 Mn1 N2 73.05(9) . . ?
N2 Mn1 N2 108.16(13) 2 . ?
N3 Mn2 N3 173.76(14) . 2_655 ?
N3 Mn2 O1 72.54(9) . . ?
N3 Mn2 O1 102.93(9) 2_655 . ?
N3 Mn2 O1 102.93(9) . 2_655 ?
N3 Mn2 O1 72.54(9) 2_655 2_655 ?
O1 Mn2 O1 91.04(12) . 2_655 ?
N3 Mn2 O3 72.12(9) . . ?
N3 Mn2 O3 111.95(9) 2_655 . ?
O1 Mn2 O3 144.38(8) . . ?
O1 Mn2 O3 92.60(9) 2_655 . ?
N3 Mn2 O3 111.95(9) . 2_655 ?
N3 Mn2 O3 72.12(9) 2_655 2_655 ?
O1 Mn2 O3 92.60(9) . 2_655 ?
O1 Mn2 O3 144.38(8) 2_655 2_655 ?
O3 Mn2 O3 104.47(13) . 2_655 ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Mn1 125.2(2) . . ?
C5 N1 Mn1 116.4(2) . . ?
C10 N2 C6 117.9(3) . . ?
C10 N2 Mn1 126.8(2) . . ?
C6 N2 Mn1 114.0(2) . . ?
C19 N3 C15 120.4(3) . . ?
C19 N3 Mn2 120.0(2) . . ?
C15 N3 Mn2 119.5(2) . . ?
C13 N4 C11 102.5(3) . . ?
C13 N5 C12 106.4(3) . . ?
C13 N5 H5A 131(3) . . ?
C12 N5 H5A 123(3) . . ?
C14 O1 Mn2 118.4(2) . . ?
C20 O3 Mn2 118.8(2) . . ?
Mn1 O1W H1W 125(3) . . ?
Mn1 O1W H2W 123(2) . . ?
H1W O1W H2W 108(2) . . ?
H3W O2W H4W 107(2) . . ?
H5W O3W H6W 101(2) . . ?
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 N1 1.325(4) . ?
C1 C2 1.385(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(4) . ?
C4 C11 1.438(4) . ?
C5 N1 1.356(4) . ?
C5 C6 1.457(4) . ?
C6 N2 1.352(4) . ?
C6 C7 1.411(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.424(4) . ?
C8 C9 1.352(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.337(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(4) . ?
C11 N4 1.383(4) . ?
C12 N5 1.387(4) . ?
C13 N5 1.311(4) . ?
C13 N4 1.334(4) . ?
C13 H13 0.9300 . ?
C14 O2 1.241(4) . ?
C14 O1 1.257(4) . ?
C14 C15 1.518(5) . ?
C15 N3 1.338(4) . ?
C15 C16 1.370(4) . ?
C16 C17 1.385(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9300 . ?
C19 N3 1.337(4) . ?
C19 C20 1.514(5) . ?
C20 O4 1.234(4) . ?
C20 O3 1.278(4) . ?
Mn1 O1W 2.146(2) . ?
Mn1 O1W 2.146(2) 2 ?
Mn1 N1 2.230(3) 2 ?
Mn1 N1 2.230(3) . ?
Mn1 N2 2.280(3) 2 ?
Mn1 N2 2.280(3) . ?
Mn2 N3 2.167(2) . ?
Mn2 N3 2.167(2) 2_655 ?
Mn2 O1 2.233(2) . ?
Mn2 O1 2.233(2) 2_655 ?
Mn2 O3 2.237(2) . ?
Mn2 O3 2.237(2) 2_655 ?
N5 H5A 0.844(18) . ?
O1W H1W 0.817(18) . ?
O1W H2W 0.850(17) . ?
O2W H3W 0.836(18) . ?
O2W H4W 0.840(18) . ?
O3W H5W 0.887(18) . ?
O3W H6W 0.855(18) . ?
