#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:40:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179930 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022505.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_7022505
loop_
_publ_author_name
'Wang, Kun'
'Wang, Yan-Qin'
'Zhang, Xiu-Mei'
'Gao, En-Qing'
_publ_section_title
;
 Ferromagnetic interactions through double hydrogen bonding bridges in
 manganese(II) coordination polymers.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4533
_journal_page_last               4538
_journal_paper_doi               10.1039/c2dt32826g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C18 H20 Mn N4 O8'
_chemical_formula_weight         475.32
_chemical_name_systematic
;
?
;
_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                66.809(5)
_cell_angle_beta                 77.466(5)
_cell_angle_gamma                83.677(6)
_cell_formula_units_Z            1
_cell_length_a                   5.453(3)
_cell_length_b                   9.807(5)
_cell_length_c                   10.363(5)
_cell_measurement_reflns_used    1847
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.47
_cell_volume                     497.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0088
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2574
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             245
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1720
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0266
_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)+(0.0327P)²+0.2065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                1618
_reflns_number_total             1720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32826g.txt
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7022505
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 0.5000 0.0000 0.5000 0.02898(13) Uani 1 2 d S
O1 O 0.7178(2) 0.08743(16) 0.28506(12) 0.0440(3) Uani 1 1 d .
O2 O 0.4658(3) 0.06548(18) 0.15091(14) 0.0522(4) Uani 1 1 d .
O3 O 0.2383(2) -0.09601(15) 0.42295(14) 0.0393(3) Uani 1 1 d D
H1 H 0.252(4) -0.040(2) 0.3365(17) 0.059 Uiso 1 1 d D
H2 H 0.093(3) -0.118(3) 0.463(2) 0.059 Uiso 1 1 d D
N1 N 0.7421(3) -0.20587(18) 0.55195(18) 0.0428(4) Uani 1 1 d .
C9 C 0.7399(4) -0.3093(2) 0.6580(2) 0.0482(5) Uani 1 1 d .
O4 O 0.7401(5) -0.4174(2) 0.7663(2) 0.0960(8) Uani 1 1 d .
N4 N 1.2299(3) 0.30409(15) -0.19206(14) 0.0314(3) Uani 1 1 d .
C1 C 0.6569(3) 0.1073(2) 0.16922(18) 0.0337(4) Uani 1 1 d .
C2 C 0.8494(3) 0.18770(19) 0.03663(17) 0.0299(4) Uani 1 1 d .
C3 C 1.0196(3) 0.2804(2) 0.03921(18) 0.0355(4) Uani 1 1 d .
H3A H 1.0066 0.3032 0.1195 0.043 Uiso 1 1 calc R
C4 C 1.2081(3) 0.3389(2) -0.07701(18) 0.0361(4) Uani 1 1 d .
H4A H 1.3211 0.4028 -0.0760 0.043 Uiso 1 1 calc R
C5 C 1.0608(3) 0.2186(2) -0.19918(18) 0.0347(4) Uani 1 1 d .
H5A H 1.0755 0.1989 -0.2813 0.042 Uiso 1 1 calc R
C6 C 0.8674(3) 0.16038(19) -0.08673(17) 0.0333(4) Uani 1 1 d .
H6A H 0.7489 0.1030 -0.0929 0.040 Uiso 1 1 calc R
C7 C 1.4490(3) 0.3544(2) -0.31126(18) 0.0372(4) Uani 1 1 d .
H7A H 1.5146 0.2722 -0.3396 0.045 Uiso 1 1 calc R
H7B H 1.5802 0.3832 -0.2778 0.045 Uiso 1 1 calc R
C8 C 1.3846(3) 0.48321(19) -0.43966(17) 0.0335(4) Uani 1 1 d .
H8A H 1.3357 0.5696 -0.4154 0.040 Uiso 1 1 calc R
H8B H 1.2449 0.4587 -0.4700 0.040 Uiso 1 1 calc R
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
O1 Mn1 O1 180.0 . 2_656
O1 Mn1 O3 90.70(6) . 2_656
O1 Mn1 O3 89.30(6) 2_656 2_656
O1 Mn1 O3 89.30(6) . .
O1 Mn1 O3 90.70(6) 2_656 .
O3 Mn1 O3 180.00(6) 2_656 .
O1 Mn1 N1 90.57(6) . .
O1 Mn1 N1 89.43(6) 2_656 .
O3 Mn1 N1 87.78(7) 2_656 .
O3 Mn1 N1 92.22(7) . .
O1 Mn1 N1 89.43(6) . 2_656
O1 Mn1 N1 90.57(6) 2_656 2_656
O3 Mn1 N1 92.22(7) 2_656 2_656
O3 Mn1 N1 87.78(7) . 2_656
N1 Mn1 N1 180.0 . 2_656
C1 O1 Mn1 129.36(12) . .
Mn1 O3 H1 103.4(16) . .
Mn1 O3 H2 124.5(16) . .
H1 O3 H2 113(2) . .
C9 N1 Mn1 131.00(16) . .
N1 C9 O4 179.0(3) . .
C4 N4 C5 120.97(14) . .
C4 N4 C7 120.14(15) . .
C5 N4 C7 118.83(15) . .
O2 C1 O1 127.91(16) . .
O2 C1 C2 117.32(15) . .
O1 C1 C2 114.72(16) . .
C3 C2 C6 118.78(15) . .
C3 C2 C1 121.14(15) . .
C6 C2 C1 119.93(15) . .
C4 C3 C2 119.86(16) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
N4 C4 C3 120.18(16) . .
N4 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
N4 C5 C6 120.61(16) . .
N4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C2 119.44(16) . .
C5 C6 H6A 120.3 . .
C2 C6 H6A 120.3 . .
N4 C7 C8 112.88(14) . .
N4 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N4 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C7 C8 C8 108.66(18) . 2_864
C7 C8 H8A 110.0 . .
C8 C8 H8A 110.0 2_864 .
C7 C8 H8B 110.0 . .
C8 C8 H8B 110.0 2_864 .
H8A C8 H8B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1632(14) .
Mn1 O1 2.1632(14) 2_656
Mn1 O3 2.2232(14) 2_656
Mn1 O3 2.2232(14) .
Mn1 N1 2.2304(19) .
Mn1 N1 2.2304(19) 2_656
O1 C1 1.250(2) .
O2 C1 1.238(2) .
O3 H1 0.837(15) .
O3 H2 0.822(15) .
N1 C9 1.164(3) .
C9 O4 1.203(3) .
N4 C4 1.342(2) .
N4 C5 1.344(2) .
N4 C7 1.485(2) .
C1 C2 1.521(2) .
C2 C3 1.380(3) .
C2 C6 1.388(2) .
C3 C4 1.373(2) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.368(2) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.507(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C8 1.530(3) 2_864
C8 H8A 0.9700 .
C8 H8B 0.9700 .
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
O3 H1 O2 0.837(15) 1.965(16) 2.719(2) 149(2) .
O3 H2 N1 0.822(15) 2.054(16) 2.865(2) 169(2) 1_455
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 Mn1 O1 C1 -111(100) 2_656 .
O3 Mn1 O1 C1 -161.99(17) 2_656 .
O3 Mn1 O1 C1 18.01(17) . .
N1 Mn1 O1 C1 110.22(17) . .
N1 Mn1 O1 C1 -69.78(17) 2_656 .
O1 Mn1 N1 C9 177.60(19) . .
O1 Mn1 N1 C9 -2.40(19) 2_656 .
O3 Mn1 N1 C9 86.93(19) 2_656 .
O3 Mn1 N1 C9 -93.07(19) . .
N1 Mn1 N1 C9 46(100) 2_656 .
Mn1 N1 C9 O4 167(13) . .
Mn1 O1 C1 O2 -9.2(3) . .
Mn1 O1 C1 C2 173.35(11) . .
O2 C1 C2 C3 157.81(18) . .
O1 C1 C2 C3 -24.5(2) . .
O2 C1 C2 C6 -26.7(3) . .
O1 C1 C2 C6 151.02(17) . .
C6 C2 C3 C4 -2.6(3) . .
C1 C2 C3 C4 173.01(17) . .
C5 N4 C4 C3 3.7(3) . .
C7 N4 C4 C3 -173.55(17) . .
C2 C3 C4 N4 -1.1(3) . .
C4 N4 C5 C6 -2.5(3) . .
C7 N4 C5 C6 174.82(16) . .
N4 C5 C6 C2 -1.3(3) . .
C3 C2 C6 C5 3.8(3) . .
C1 C2 C6 C5 -171.86(16) . .
C4 N4 C7 C8 -104.0(2) . .
C5 N4 C7 C8 78.7(2) . .
N4 C7 C8 C8 -174.83(17) . 2_864
