#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:08:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180467 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/36/7213657.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_7213657
loop_
_publ_author_name
'Wang, Lei'
'Zhao, Rui'
'Xu, Long-Yang'
'Liu, Ting'
'Zhao, Jiong-Peng'
'Wang, Shi-Ming'
'Liu, Fu-Chen'
_publ_section_title
;
 The synthesis, structure, and magnetic properties of two novel
 manganese(ii) azido/formate coordination polymers with isonicotinic acid
 N-oxide as a coligand
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2070
_journal_paper_doi               10.1039/c3ce42158a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C13 H12 Mn2 N8 O7'
_chemical_formula_weight         502.19
_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                90.66(3)
_cell_angle_beta                 98.89(3)
_cell_angle_gamma                110.09(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3731(17)
_cell_length_b                   8.4927(17)
_cell_length_c                   13.562(3)
_cell_measurement_temperature    293(2)
_cell_volume                     892.7(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9290
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0525
_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)+(0.0412P)²+0.8945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                3400
_reflns_number_total             4061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42158a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        892.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213657
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 0.41814(6) 0.49965(6) 0.32254(3) 0.01733(14) Uani 1 1 d .
Mn2 Mn 0.08991(6) 0.03056(6) 0.19731(4) 0.02157(15) Uani 1 1 d .
C5 C 0.0422(5) 0.2391(5) 0.4425(3) 0.0247(7) Uani 1 1 d .
C6 C -0.0814(4) 0.2682(5) 0.4889(3) 0.0237(7) Uani 1 1 d .
O2 O -0.4596(3) 0.3817(3) 0.43033(17) 0.0248(5) Uani 1 1 d .
O3 O -0.2973(3) 0.3976(3) 0.57981(16) 0.0225(5) Uani 1 1 d .
O4 O 0.7220(3) 0.3711(3) -0.21500(16) 0.0233(5) Uani 1 1 d .
N2 N 0.7675(4) 0.8193(4) 0.3033(2) 0.0268(7) Uani 1 1 d .
C4 C -0.0553(5) 0.3465(5) 0.2960(3) 0.0270(8) Uani 1 1 d .
C3 C -0.1819(5) 0.3732(5) 0.3393(3) 0.0254(8) Uani 1 1 d .
N1 N 0.6661(4) 0.7189(5) 0.3393(3) 0.0437(9) Uani 1 1 d .
C13 C 0.3896(5) -0.0115(5) 0.3593(3) 0.0414(10) Uani 1 1 d .
H13A H 0.4297 -0.0898 0.3968 0.062 Uiso 1 1 calc R
H13B H 0.3745 0.0680 0.4046 0.062 Uiso 1 1 calc R
H13C H 0.4728 0.0468 0.3187 0.062 Uiso 1 1 calc R
N4 N -0.0466(4) 0.1565(4) 0.0853(2) 0.0358(8) Uani 1 1 d .
N8 N 0.6655(3) 0.3397(3) -0.12789(19) 0.0193(6) Uani 1 1 d .
N5 N -0.0349(4) 0.1687(4) 0.0003(2) 0.0277(7) Uani 1 1 d .
O1 O 0.1794(3) 0.2585(3) 0.30489(17) 0.0211(5) Uani 1 1 d .
O6 O 0.3221(4) 0.1420(3) 0.1392(2) 0.0384(7) Uani 1 1 d .
O7 O 0.2287(3) -0.1002(3) 0.2966(2) 0.0302(6) Uani 1 1 d .
O5 O 0.4878(3) 0.4047(3) 0.19500(17) 0.0282(6) Uani 1 1 d .
N7 N 0.0535(3) 0.2798(3) 0.3484(2) 0.0196(6) Uani 1 1 d .
C7 C 0.4390(4) 0.2793(4) 0.1350(2) 0.0214(7) Uani 1 1 d .
N6 N -0.0228(5) 0.1867(4) -0.0839(2) 0.0376(8) Uani 1 1 d .
C1 C -0.3302(4) 0.3758(4) 0.4861(2) 0.0171(6) Uani 1 1 d .
C8 C 0.5292(4) 0.2946(4) 0.0452(2) 0.0189(7) Uani 1 1 d .
C2 C -0.1958(4) 0.3352(4) 0.4373(2) 0.0184(7) Uani 1 1 d .
C10 C 0.7443(5) 0.4497(5) -0.0482(3) 0.0243(7) Uani 1 1 d .
N3 N 0.8669(5) 0.9298(5) 0.2704(3) 0.0483(10) Uani 1 1 d .
C12 C 0.4584(5) 0.1778(4) -0.0360(3) 0.0245(8) Uani 1 1 d .
C9 C 0.6770(4) 0.4304(4) 0.0388(2) 0.0229(7) Uani 1 1 d .
C11 C 0.5290(4) 0.2007(4) -0.1220(3) 0.0238(7) Uani 1 1 d .
H1 H 0.117(5) 0.197(4) 0.470(3) 0.017(9) Uiso 1 1 d .
H2 H 0.478(4) 0.122(4) -0.181(3) 0.020(9) Uiso 1 1 d .
H3 H -0.087(5) 0.240(4) 0.554(3) 0.024(9) Uiso 1 1 d .
H4 H -0.030(5) 0.376(4) 0.230(3) 0.024(9) Uiso 1 1 d .
H5 H 0.842(6) 0.539(5) -0.063(3) 0.041(12) Uiso 1 1 d .
H6 H -0.247(5) 0.425(5) 0.299(3) 0.028(10) Uiso 1 1 d .
H7 H 0.725(5) 0.518(5) 0.091(3) 0.027(10) Uiso 1 1 d .
H8 H 0.368(5) 0.087(5) -0.032(3) 0.037(11) Uiso 1 1 d .
H9 H 0.244(5) -0.178(6) 0.277(3) 0.036(13) Uiso 1 1 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
O2 Mn1 O3 97.79(9) 1_655 2_566
O2 Mn1 O5 96.39(9) 1_655 .
O3 Mn1 O5 164.81(9) 2_566 .
O2 Mn1 N1 88.57(12) 1_655 .
O3 Mn1 N1 96.87(12) 2_566 .
O5 Mn1 N1 88.90(12) . .
O2 Mn1 O4 176.27(8) 1_655 2_665
O3 Mn1 O4 78.53(8) 2_566 2_665
O5 Mn1 O4 87.22(9) . 2_665
N1 Mn1 O4 92.48(12) . 2_665
O2 Mn1 O1 87.53(9) 1_655 .
O3 Mn1 O1 87.52(9) 2_566 .
O5 Mn1 O1 87.66(9) . .
N1 Mn1 O1 174.49(12) . .
O4 Mn1 O1 91.66(9) 2_665 .
O6 Mn2 N3 174.42(13) . 1_445
O6 Mn2 O7 87.27(11) . .
N3 Mn2 O7 90.23(13) 1_445 .
O6 Mn2 O1 86.93(10) . .
N3 Mn2 O1 88.21(12) 1_445 .
O7 Mn2 O1 92.68(10) . .
O6 Mn2 N6 87.81(12) . 2
N3 Mn2 N6 97.04(14) 1_445 2
O7 Mn2 N6 87.10(12) . 2
O1 Mn2 N6 174.74(11) . 2
O6 Mn2 N4 90.15(12) . .
N3 Mn2 N4 92.65(14) 1_445 .
O7 Mn2 N4 175.57(11) . .
O1 Mn2 N4 90.77(11) . .
N6 Mn2 N4 89.21(13) 2 .
N7 C5 C6 119.7(3) . .
N7 C5 H1 116(2) . .
C6 C5 H1 125(2) . .
C5 C6 C2 120.0(3) . .
C5 C6 H3 119(2) . .
C2 C6 H3 121(2) . .
C1 O2 Mn1 151.5(2) . 1_455
C1 O3 Mn1 128.8(2) . 2_566
N8 O4 Mn1 115.57(18) . 2_665
N1 N2 N3 175.0(4) . .
N7 C4 C3 119.8(3) . .
N7 C4 H4 114(2) . .
C3 C4 H4 126(2) . .
C4 C3 C2 120.0(3) . .
C4 C3 H6 114(2) . .
C2 C3 H6 126(2) . .
N2 N1 Mn1 149.5(3) . .
O7 C13 H13A 109.5 . .
O7 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O7 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N5 N4 Mn2 126.8(3) . .
O4 N8 C11 119.5(3) . .
O4 N8 C10 119.2(3) . .
C11 N8 C10 121.3(3) . .
N6 N5 N4 177.7(4) . .
N7 O1 Mn2 114.01(18) . .
N7 O1 Mn1 111.52(18) . .
Mn2 O1 Mn1 131.81(10) . .
C7 O6 Mn2 142.4(2) . .
C13 O7 Mn2 121.8(2) . .
C13 O7 H9 102(3) . .
Mn2 O7 H9 121(3) . .
C7 O5 Mn1 140.9(2) . .
C5 N7 O1 119.6(3) . .
C5 N7 C4 121.8(3) . .
O1 N7 C4 118.6(3) . .
O5 C7 O6 127.6(3) . .
O5 C7 C8 116.6(3) . .
O6 C7 C8 115.8(3) . .
N5 N6 Mn2 122.6(3) . 2
O2 C1 O3 127.2(3) . .
O2 C1 C2 117.3(3) . .
O3 C1 C2 115.4(3) . .
C12 C8 C9 118.2(3) . .
C12 C8 C7 120.2(3) . .
C9 C8 C7 121.5(3) . .
C6 C2 C3 118.6(3) . .
C6 C2 C1 122.1(3) . .
C3 C2 C1 119.2(3) . .
N8 C10 C9 120.3(3) . .
N8 C10 H5 112(2) . .
C9 C10 H5 128(2) . .
N2 N3 Mn2 151.7(3) . 1_665
C11 C12 C8 120.5(3) . .
C11 C12 H8 120(3) . .
C8 C12 H8 120(3) . .
C10 C9 C8 119.8(3) . .
C10 C9 H7 119(2) . .
C8 C9 H7 121(2) . .
N8 C11 C12 119.6(3) . .
N8 C11 H2 119(2) . .
C12 C11 H2 122(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.113(2) 1_655
Mn1 O3 2.129(2) 2_566
Mn1 O5 2.141(2) .
Mn1 N1 2.240(3) .
Mn1 O4 2.258(2) 2_665
Mn1 O1 2.297(2) .
Mn2 O6 2.127(3) .
Mn2 N3 2.167(3) 1_445
Mn2 O7 2.199(3) .
Mn2 O1 2.244(2) .
Mn2 N6 2.245(3) 2
Mn2 N4 2.258(3) .
C5 N7 1.336(4) .
C5 C6 1.379(5) .
C5 H1 0.86(4) .
C6 C2 1.381(5) .
C6 H3 0.93(4) .
O2 C1 1.239(4) .
O2 Mn1 2.113(2) 1_455
O3 C1 1.255(4) .
O3 Mn1 2.129(2) 2_566
O4 N8 1.336(3) .
O4 Mn1 2.258(2) 2_665
N2 N1 1.152(4) .
N2 N3 1.166(4) .
C4 N7 1.348(4) .
C4 C3 1.370(5) .
C4 H4 0.97(4) .
C3 C2 1.384(5) .
C3 H6 0.93(4) .
C13 O7 1.428(5) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
N4 N5 1.174(4) .
N8 C11 1.345(4) .
N8 C10 1.345(4) .
N5 N6 1.170(4) .
O1 N7 1.346(3) .
O6 C7 1.247(4) .
O7 H9 0.77(5) .
O5 C7 1.242(4) .
C7 C8 1.514(4) .
N6 Mn2 2.245(3) 2
C1 C2 1.522(4) .
C8 C12 1.385(5) .
C8 C9 1.387(5) .
C10 C9 1.372(5) .
C10 H5 0.96(4) .
N3 Mn2 2.167(3) 1_665
C12 C11 1.373(5) .
C12 H8 0.88(4) .
C9 H7 0.95(4) .
C11 H2 0.98(3) .
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
N7 C5 C6 C2 1.6(5) . .
N7 C4 C3 C2 1.4(6) . .
N3 N2 N1 Mn1 117(4) . .
O2 Mn1 N1 N2 136.4(6) 1_655 .
O3 Mn1 N1 N2 -125.9(6) 2_566 .
O5 Mn1 N1 N2 40.0(6) . .
O4 Mn1 N1 N2 -47.2(6) 2_665 .
O1 Mn1 N1 N2 91.4(13) . .
O6 Mn2 N4 N5 42.6(3) . .
N3 Mn2 N4 N5 -142.2(3) 1_445 .
O7 Mn2 N4 N5 -11.7(16) . .
O1 Mn2 N4 N5 129.5(3) . .
N6 Mn2 N4 N5 -45.2(3) 2 .
Mn1 O4 N8 C11 83.6(3) 2_665 .
Mn1 O4 N8 C10 -95.1(3) 2_665 .
Mn2 N4 N5 N6 -135(10) . .
O6 Mn2 O1 N7 162.7(2) . .
N3 Mn2 O1 N7 -20.0(2) 1_445 .
O7 Mn2 O1 N7 -110.2(2) . .
N6 Mn2 O1 N7 162.3(11) 2 .
N4 Mn2 O1 N7 72.6(2) . .
O6 Mn2 O1 Mn1 3.10(15) . .
N3 Mn2 O1 Mn1 -179.63(17) 1_445 .
O7 Mn2 O1 Mn1 90.22(15) . .
N6 Mn2 O1 Mn1 2.7(12) 2 .
N4 Mn2 O1 Mn1 -87.00(16) . .
O2 Mn1 O1 N7 105.84(19) 1_655 .
O3 Mn1 O1 N7 7.92(19) 2_566 .
O5 Mn1 O1 N7 -157.7(2) . .
N1 Mn1 O1 N7 150.9(11) . .
O4 Mn1 O1 N7 -70.52(19) 2_665 .
O2 Mn1 O1 Mn2 -94.18(15) 1_655 .
O3 Mn1 O1 Mn2 167.91(15) 2_566 .
O5 Mn1 O1 Mn2 2.32(15) . .
N1 Mn1 O1 Mn2 -49.2(12) . .
O4 Mn1 O1 Mn2 89.47(14) 2_665 .
N3 Mn2 O6 C7 -49.2(15) 1_445 .
O7 Mn2 O6 C7 -112.6(4) . .
O1 Mn2 O6 C7 -19.8(4) . .
N6 Mn2 O6 C7 160.2(4) 2 .
N4 Mn2 O6 C7 71.0(4) . .
O6 Mn2 O7 C13 53.0(3) . .
N3 Mn2 O7 C13 -122.0(3) 1_445 .
O1 Mn2 O7 C13 -33.8(3) . .
N6 Mn2 O7 C13 141.0(3) 2 .
N4 Mn2 O7 C13 107.4(14) . .
O2 Mn1 O5 C7 84.8(4) 1_655 .
O3 Mn1 O5 C7 -74.0(6) 2_566 .
N1 Mn1 O5 C7 173.2(4) . .
O4 Mn1 O5 C7 -94.2(4) 2_665 .
O1 Mn1 O5 C7 -2.4(4) . .
C6 C5 N7 O1 176.9(3) . .
C6 C5 N7 C4 -1.2(5) . .
Mn2 O1 N7 C5 102.7(3) . .
Mn1 O1 N7 C5 -93.5(3) . .
Mn2 O1 N7 C4 -79.1(3) . .
Mn1 O1 N7 C4 84.7(3) . .
C3 C4 N7 C5 -0.3(5) . .
C3 C4 N7 O1 -178.5(3) . .
Mn1 O5 C7 O6 -8.8(6) . .
Mn1 O5 C7 C8 170.2(2) . .
Mn2 O6 C7 O5 25.5(7) . .
Mn2 O6 C7 C8 -153.5(3) . .
N4 N5 N6 Mn2 -165(10) . 2
Mn1 O2 C1 O3 108.6(5) 1_455 .
Mn1 O2 C1 C2 -72.4(5) 1_455 .
Mn1 O3 C1 O2 -13.8(5) 2_566 .
Mn1 O3 C1 C2 167.2(2) 2_566 .
O5 C7 C8 C12 -165.2(3) . .
O6 C7 C8 C12 13.9(5) . .
O5 C7 C8 C9 10.4(5) . .
O6 C7 C8 C9 -170.5(3) . .
C5 C6 C2 C3 -0.5(5) . .
C5 C6 C2 C1 -177.7(3) . .
C4 C3 C2 C6 -0.9(5) . .
C4 C3 C2 C1 176.3(3) . .
O2 C1 C2 C6 -156.8(3) . .
O3 C1 C2 C6 22.4(4) . .
O2 C1 C2 C3 26.1(4) . .
O3 C1 C2 C3 -154.8(3) . .
O4 N8 C10 C9 172.6(3) . .
C11 N8 C10 C9 -6.1(5) . .
N1 N2 N3 Mn2 164(4) . 1_665
C9 C8 C12 C11 -2.9(5) . .
C7 C8 C12 C11 172.9(3) . .
N8 C10 C9 C8 1.5(5) . .
C12 C8 C9 C10 2.9(5) . .
C7 C8 C9 C10 -172.8(3) . .
O4 N8 C11 C12 -172.6(3) . .
C10 N8 C11 C12 6.1(5) . .
C8 C12 C11 N8 -1.6(5) . .
