#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:59:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179874 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/70/7017048.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_7017048
loop_
_publ_author_name
'Wang, Yan-Qin'
'Sun, Qian'
'Yue, Qi'
'Cheng, Ai-Ling'
'Song, You'
'Gao, En-Qing'
_publ_section_title
;
 Manganese(ii)-carboxylate-pseudohalide systems derived from
 1,4-bis(4-carboxylatopyridinium-1-methylene)benzene: structures and
 magnetism.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10966
_journal_page_last               10974
_journal_paper_doi               10.1039/c1dt10977d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C12 H17 Mn N4 O7'
_chemical_formula_weight         384.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2233(3)
_cell_length_b                   11.4170(4)
_cell_length_c                   20.3946(8)
_cell_measurement_reflns_used    8012
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.99
_cell_volume                     1681.91(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21730
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_correction_T_min  0.9368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0384
_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)+(0.0578P)²+1.4684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                1681
_reflns_number_total             2234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10977d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pmna
_cod_database_code               7017048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-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 0.2500 -0.24286(4) 0.2500 0.02345(16) Uani 1 2 d S
C1 C 0.0000 -0.0660(3) 0.16870(15) 0.0289(6) Uani 1 2 d S
C2 C 0.0000 0.0266(3) 0.11479(16) 0.0321(7) Uani 1 2 d S
C3 C 0.1625(4) 0.0670(3) 0.08899(15) 0.0546(8) Uani 1 1 d .
H3A H 0.2749 0.0425 0.1065 0.066 Uiso 1 1 calc R
C4 C 0.1596(4) 0.1441(3) 0.03691(16) 0.0582(8) Uani 1 1 d .
H4A H 0.2703 0.1714 0.0194 0.070 Uiso 1 1 calc R
C5 C 0.0000 0.2606(3) -0.04559(18) 0.0439(9) Uani 1 2 d S
H5A H -0.1087 0.2463 -0.0723 0.053 Uiso 0.50 1 calc PR
H5B H 0.1087 0.2463 -0.0723 0.053 Uiso 0.50 1 calc PR
C6 C 0.0000 0.3854(3) -0.02250(16) 0.0387(8) Uani 1 2 d S
C7 C -0.1653(4) 0.4426(2) -0.01141(14) 0.0472(6) Uani 1 1 d .
H7A H -0.2769 0.4044 -0.0192 0.057 Uiso 1 1 calc R
C8 C 0.0000 -0.4329(3) 0.18187(15) 0.0303(7) Uani 1 2 d S
C9 C 0.0000 -0.5622(4) 0.1686(2) 0.0564(11) Uani 1 2 d S
H9A H 0.1253 -0.5898 0.1657 0.085 Uiso 0.50 1 calc PR
H9B H -0.0628 -0.5775 0.1280 0.085 Uiso 0.50 1 calc PR
H9C H -0.0625 -0.6022 0.2037 0.085 Uiso 0.50 1 calc PR
O1 O 0.1533(2) -0.10140(18) 0.18649(9) 0.0488(5) Uani 1 1 d .
O2 O 0.1530(2) -0.38274(16) 0.18721(8) 0.0412(4) Uani 1 1 d .
N1 N 0.0000 -0.2375(3) 0.31195(13) 0.0314(6) Uani 1 2 d S
N2 N 0.0000 -0.2136(3) 0.36858(14) 0.0398(7) Uani 1 2 d S
N3 N 0.0000 -0.1908(5) 0.42375(17) 0.0755(14) Uani 1 2 d S
N4 N 0.0000 0.1794(2) 0.01177(13) 0.0368(7) Uani 1 2 d S
O3 O 0.0000 0.2673(11) 0.3933(8) 0.122(5) Uani 0.50 2 d SP
O3' O 0.0000 0.2451(9) 0.3418(11) 0.137(6) Uani 0.50 2 d SP
O5 O 0.0000 -0.5062(4) 0.3520(2) 0.0850(12) Uani 1 2 d SD
H5W2 H 0.0000 -0.440(3) 0.333(3) 0.127 Uiso 1 2 d SD
H5W1 H 0.0000 -0.560(4) 0.323(3) 0.127 Uiso 1 2 d SD
O4 O 0.2500 0.1489(6) 0.2500 0.173(5) Uani 0.837(12) 2 d SP
O4' O 0.0000 0.061(3) 0.3038(16) 0.116(15) Uani 0.163(12) 2 d SP
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Mn1 O2 84.86(10) . 3
O2 Mn1 O1 179.74(6) . 3
O2 Mn1 O1 95.23(8) 3 3
O2 Mn1 O1 95.23(8) . .
O2 Mn1 O1 179.74(6) 3 .
O1 Mn1 O1 84.68(12) 3 .
O2 Mn1 N1 86.95(8) . 6_656
O2 Mn1 N1 95.43(8) 3 6_656
O1 Mn1 N1 93.28(8) 3 6_656
O1 Mn1 N1 84.34(8) . 6_656
O2 Mn1 N1 95.43(8) . .
O2 Mn1 N1 86.95(8) 3 .
O1 Mn1 N1 84.34(8) 3 .
O1 Mn1 N1 93.28(8) . .
N1 Mn1 N1 176.79(15) 6_656 .
O1 C1 O1 127.7(3) . 8
O1 C1 C2 116.06(15) . .
O1 C1 C2 116.06(15) 8 .
C3 C2 C3 118.4(3) 8 .
C3 C2 C1 120.74(16) 8 .
C3 C2 C1 120.74(16) . .
C2 C3 C4 119.9(3) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
N4 C4 C3 120.4(3) . .
N4 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
N4 C5 C6 110.1(3) . .
N4 C5 H5A 109.6 . .
C6 C5 H5A 109.6 . .
N4 C5 H5B 109.6 . .
C6 C5 H5B 109.6 . .
H5A C5 H5B 108.2 . .
C7 C6 C7 119.9(3) 8 .
C7 C6 C5 120.06(17) 8 .
C7 C6 C5 120.06(17) . .
C6 C7 C7 120.07(17) . 4_565
C6 C7 H7A 120.0 . .
C7 C7 H7A 120.0 4_565 .
O2 C8 O2 124.4(3) . 8
O2 C8 C9 117.80(16) . .
O2 C8 C9 117.80(16) 8 .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C1 O1 Mn1 134.73(17) . .
C8 O2 Mn1 132.55(17) . .
N2 N1 Mn1 124.34(7) . 6_556
N2 N1 Mn1 124.34(7) . .
Mn1 N1 Mn1 109.98(11) 6_556 .
N3 N2 N1 179.7(5) . .
C4 N4 C4 121.0(3) . 8
C4 N4 C5 119.51(15) . .
C4 N4 C5 119.51(15) 8 .
H5W2 O5 H5W1 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.1637(17) .
Mn1 O2 2.1637(17) 3
Mn1 O1 2.1849(17) 3
Mn1 O1 2.1849(17) .
Mn1 N1 2.2048(15) 6_656
Mn1 N1 2.2048(15) .
C1 O1 1.234(2) .
C1 O1 1.234(2) 8
C1 C2 1.525(4) .
C2 C3 1.366(3) 8
C2 C3 1.366(3) .
C3 C4 1.380(4) .
C3 H3A 0.9300 .
C4 N4 1.325(3) .
C4 H4A 0.9300 .
C5 N4 1.493(4) .
C5 C6 1.500(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.380(3) 8
C6 C7 1.380(3) .
C7 C7 1.391(5) 4_565
C7 H7A 0.9300 .
C8 O2 1.249(2) .
C8 O2 1.249(2) 8
C8 C9 1.501(5) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
N1 N2 1.187(4) .
N1 Mn1 2.2048(15) 6_556
N2 N3 1.155(4) .
N4 C4 1.325(3) 8
O3 O3' 1.080(19) .
O5 H5W2 0.85(2) .
O5 H5W1 0.845(19) .
