#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:05:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179951 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/46/7024607.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_7024607
loop_
_publ_author_name
'Zhao, Jiong-Peng'
'Hu, Bo-Wen'
'Yang, Qian'
'Zhang, Xiao-Feng'
'Hu, Tong-Liang'
'Bu, Xian-He'
_publ_section_title
;
 3D Mn(II) coordination polymer with alternating
 azide/azide/formate/formate bridged chains: synthesis, structure and
 magnetic properties.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              56
_journal_page_last               58
_journal_paper_doi               10.1039/b919048a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C14 H13 Mn2 N5 O9'
_chemical_formula_weight         505.17
_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                116.35(3)
_cell_angle_beta                 96.43(3)
_cell_angle_gamma                112.60(3)
_cell_formula_units_Z            2
_cell_length_a                   10.207(2)
_cell_length_b                   10.465(2)
_cell_length_c                   11.200(2)
_cell_measurement_reflns_used    7874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.6
_cell_volume                     930.2(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7911
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       b;ock
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0950P)²+2.7627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                2405
_reflns_number_total             3257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919048a.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 /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_cell_volume        930.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024607
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 0.33403(13) 0.60225(13) 0.28721(11) 0.0202(4) Uani 1 1 d .
Mn2 Mn 0.5000 0.5000 0.0000 0.0222(4) Uani 1 2 d S
Mn3 Mn 0.5000 1.0000 0.5000 0.0225(4) Uani 1 2 d S
O6 O 0.3034(5) 0.4535(6) 0.0670(5) 0.0257(12) Uani 1 1 d .
O1 O 0.5081(6) 0.8262(6) 0.3021(5) 0.0264(12) Uani 1 1 d .
O3 O 0.5124(6) 0.5611(7) 0.3450(6) 0.0326(14) Uani 1 1 d .
N5 N 0.1719(6) 0.3159(7) -0.0211(6) 0.0197(14) Uani 1 1 d .
N1 N 0.3914(7) 0.7785(8) 0.5161(6) 0.0267(15) Uani 1 1 d .
O4 O 0.6380(6) 0.5511(8) 0.1942(6) 0.0385(15) Uani 1 1 d .
C9 C -0.0661(8) 0.1846(10) -0.1880(8) 0.0240(17) Uani 1 1 d .
N2 N 0.4621(8) 0.7857(8) 0.6140(7) 0.0357(18) Uani 1 1 d .
C3 C 0.7575(9) 0.6060(10) 0.4151(8) 0.0259(18) Uani 1 1 d .
C2 C 0.6228(9) 0.5694(9) 0.3088(8) 0.0251(18) Uani 1 1 d .
O2 O 0.5685(7) 0.7540(7) 0.1065(6) 0.0421(16) Uani 1 1 d .
C10 C 0.0668(8) 0.3258(9) -0.0913(8) 0.0226(17) Uani 1 1 d .
H10 H 0.0821 0.4263 -0.0757 0.027 Uiso 1 1 calc R
C13 C -0.0866(9) 0.0377(10) -0.2083(9) 0.0312(19) Uani 1 1 d .
H13 H -0.1748 -0.0587 -0.2742 0.037 Uiso 1 1 calc R
C12 C 0.0237(9) 0.0349(10) -0.1307(9) 0.032(2) Uani 1 1 d .
H12 H 0.0097 -0.0636 -0.1421 0.039 Uiso 1 1 calc R
C11 C 0.1546(9) 0.1753(10) -0.0365(8) 0.0264(18) Uani 1 1 d .
H11 H 0.2303 0.1735 0.0161 0.032 Uiso 1 1 calc R
C7 C 0.8967(10) 0.6504(12) 0.3994(9) 0.041(2) Uani 1 1 d .
H7 H 0.9092 0.6539 0.3197 0.049 Uiso 1 1 calc R
C1 C 0.5764(11) 0.8563(11) 0.2239(10) 0.035(2) Uani 1 1 d .
C6 C 1.0174(11) 0.6895(14) 0.5025(10) 0.050(3) Uani 1 1 d .
H6 H 1.1129 0.7242 0.4948 0.060 Uiso 1 1 calc R
N3 N 0.5261(11) 0.7939(12) 0.7105(10) 0.069(3) Uani 1 1 d .
C5 C 0.9970(9) 0.6776(11) 0.6153(9) 0.034(2) Uani 1 1 d .
H5 H 1.0789 0.7057 0.6856 0.041 Uiso 1 1 calc R
O9 O 0.2711(19) 0.778(3) 0.941(2) 0.216(9) Uani 1 1 d .
C14 C 0.288(3) 0.881(4) 0.911(4) 0.28(2) Uani 1 1 d .
C8 C -0.1848(8) 0.1954(10) -0.2702(8) 0.0264(18) Uani 1 1 d .
O7 O -0.1719(6) 0.3331(7) -0.2271(6) 0.0304(13) Uani 1 1 d .
O8 O -0.2872(6) 0.0638(6) -0.3768(6) 0.0338(14) Uani 1 1 d .
C4 C 0.7421(9) 0.5935(9) 0.5309(7) 0.0235(17) Uani 1 1 d .
H4 H 0.6484 0.5622 0.5427 0.028 Uiso 1 1 calc R
N4 N 0.8598(7) 0.6256(7) 0.6259(6) 0.0231(14) Uani 1 1 d .
O5 O 0.8423(6) 0.6122(7) 0.7365(5) 0.0293(13) Uani 1 1 d .
H1 H 0.639(11) 0.961(12) 0.254(10) 0.05(3) 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'
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
O3 Mn1 O5 95.4(2) . 2_666
O3 Mn1 O6 89.5(2) . .
O5 Mn1 O6 87.3(2) 2_666 .
O3 Mn1 O7 173.3(2) . 2_565
O5 Mn1 O7 91.2(2) 2_666 2_565
O6 Mn1 O7 89.9(2) . 2_565
O3 Mn1 N1 88.4(2) . .
O5 Mn1 N1 99.5(2) 2_666 .
O6 Mn1 N1 173.0(2) . .
O7 Mn1 N1 91.5(2) 2_565 .
O3 Mn1 O1 87.8(2) . .
O5 Mn1 O1 176.36(19) 2_666 .
O6 Mn1 O1 91.08(19) . .
O7 Mn1 O1 85.6(2) 2_565 .
N1 Mn1 O1 82.2(2) . .
O2 Mn2 O2 180.0(2) 2_665 .
O2 Mn2 O4 92.6(3) 2_665 .
O2 Mn2 O4 87.4(3) . .
O2 Mn2 O4 87.4(3) 2_665 2_665
O2 Mn2 O4 92.6(3) . 2_665
O4 Mn2 O4 180.000(1) . 2_665
O2 Mn2 O6 89.5(2) 2_665 .
O2 Mn2 O6 90.5(2) . .
O4 Mn2 O6 91.4(2) . .
O4 Mn2 O6 88.6(2) 2_665 .
O2 Mn2 O6 90.5(2) 2_665 2_665
O2 Mn2 O6 89.5(2) . 2_665
O4 Mn2 O6 88.6(2) . 2_665
O4 Mn2 O6 91.4(2) 2_665 2_665
O6 Mn2 O6 180.0(2) . 2_665
O8 Mn3 O8 180.000(1) 2_565 1_666
O8 Mn3 O1 93.7(2) 2_565 2_676
O8 Mn3 O1 86.3(2) 1_666 2_676
O8 Mn3 O1 86.3(2) 2_565 .
O8 Mn3 O1 93.7(2) 1_666 .
O1 Mn3 O1 180.000(1) 2_676 .
O8 Mn3 N1 90.1(2) 2_565 .
O8 Mn3 N1 89.9(2) 1_666 .
O1 Mn3 N1 97.1(2) 2_676 .
O1 Mn3 N1 82.9(2) . .
O8 Mn3 N1 89.9(2) 2_565 2_676
O8 Mn3 N1 90.1(2) 1_666 2_676
O1 Mn3 N1 82.9(2) 2_676 2_676
O1 Mn3 N1 97.1(2) . 2_676
N1 Mn3 N1 180.000(1) . 2_676
N5 O6 Mn1 120.1(4) . .
N5 O6 Mn2 119.7(4) . .
Mn1 O6 Mn2 118.9(2) . .
C1 O1 Mn3 128.0(5) . .
C1 O1 Mn1 136.4(5) . .
Mn3 O1 Mn1 95.08(19) . .
C2 O3 Mn1 133.1(5) . .
C10 N5 C11 123.1(7) . .
C10 N5 O6 117.9(6) . .
C11 N5 O6 118.9(6) . .
N2 N1 Mn1 126.4(5) . .
N2 N1 Mn3 115.0(5) . .
Mn1 N1 Mn3 94.1(2) . .
C2 O4 Mn2 136.1(5) . .
C13 C9 C10 119.4(7) . .
C13 C9 C8 121.6(7) . .
C10 C9 C8 119.0(7) . .
N3 N2 N1 177.4(10) . .
C7 C3 C4 118.3(7) . .
C7 C3 C2 121.7(7) . .
C4 C3 C2 119.9(7) . .
O3 C2 O4 128.0(7) . .
O3 C2 C3 116.5(7) . .
O4 C2 C3 115.6(7) . .
C1 O2 Mn2 134.9(6) . .
N5 C10 C9 118.9(7) . .
N5 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C12 C13 C9 119.2(8) . .
C12 C13 H13 120.4 . .
C9 C13 H13 120.4 . .
C13 C12 C11 120.6(8) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
N5 C11 C12 118.7(8) . .
N5 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C3 C7 C6 119.4(8) . .
C3 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
O2 C1 O1 126.2(8) . .
O2 C1 H1 115(6) . .
O1 C1 H1 119(6) . .
C5 C6 C7 119.9(8) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
N4 C5 C6 120.3(8) . .
N4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
O7 C8 O8 126.0(7) . .
O7 C8 C9 117.6(7) . .
O8 C8 C9 116.5(7) . .
C8 O7 Mn1 129.2(5) . 2_565
C8 O8 Mn3 132.0(5) . 1_444
N4 C4 C3 120.8(7) . .
N4 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
O5 N4 C4 119.8(6) . .
O5 N4 C5 119.1(6) . .
C4 N4 C5 121.1(7) . .
N4 O5 Mn1 122.1(4) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.123(5) .
Mn1 O5 2.146(5) 2_666
Mn1 O6 2.156(5) .
Mn1 O7 2.159(5) 2_565
Mn1 N1 2.225(6) .
Mn1 O1 2.250(5) .
Mn2 O2 2.133(6) 2_665
Mn2 O2 2.133(6) .
Mn2 O4 2.169(5) .
Mn2 O4 2.169(5) 2_665
Mn2 O6 2.176(5) .
Mn2 O6 2.176(5) 2_665
Mn3 O8 2.112(5) 2_565
Mn3 O8 2.112(5) 1_666
Mn3 O1 2.192(5) 2_676
Mn3 O1 2.192(5) .
Mn3 N1 2.253(7) .
Mn3 N1 2.253(7) 2_676
O6 N5 1.343(7) .
O1 C1 1.250(10) .
O3 C2 1.225(9) .
N5 C10 1.322(9) .
N5 C11 1.340(10) .
N1 N2 1.198(9) .
O4 C2 1.249(9) .
C9 C13 1.376(11) .
C9 C10 1.381(10) .
C9 C8 1.508(10) .
N2 N3 1.148(11) .
C3 C7 1.373(11) .
C3 C4 1.380(10) .
C3 C2 1.509(11) .
O2 C1 1.242(10) .
C10 H10 0.9300 .
C13 C12 1.360(11) .
C13 H13 0.9300 .
C12 C11 1.362(11) .
C12 H12 0.9300 .
C11 H11 0.9300 .
C7 C6 1.376(12) .
C7 H7 0.9300 .
C1 H1 0.90(9) .
C6 C5 1.354(12) .
C6 H6 0.9300 .
C5 N4 1.334(10) .
C5 H5 0.9300 .
O9 C14 1.22(2) .
C8 O7 1.245(9) .
C8 O8 1.253(9) .
O7 Mn1 2.159(5) 2_565
O8 Mn3 2.112(5) 1_444
C4 N4 1.332(9) .
C4 H4 0.9300 .
N4 O5 1.331(8) .
O5 Mn1 2.146(5) 2_666
