#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:03:28 +0100 (vie 25 de mar de 2016) $
#$Revision: 179877 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/73/7017336.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_7017336
loop_
_publ_author_name
'Song, Wei-Chao'
'Tao, Jun'
'Hu, Tong-Liang'
'Zeng, Yong-Fei'
'Bu, Xian-He'
_publ_section_title
;
 Isomorphous tetrazolate Mn(II) and Co(II) compounds built on Δ-chain
 showing different magnetic behaviors.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11955
_journal_page_last               11959
_journal_paper_doi               10.1039/c1dt11099c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C7 H5 Mn2 N7 O5'
_chemical_formula_weight         377.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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                   11.085(2)
_cell_length_b                   6.8516(14)
_cell_length_c                   16.646(3)
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1264.3(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    DirectMethod
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  SCX-mini
_diffrn_measurement_method       multi-scan
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12726
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0061(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0229P)²+3.4980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                1371
_reflns_number_total             1553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11099c.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      Pnma
_cod_database_code               7017336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
C1 C 0.5032(5) -0.2500 0.7380(3) 0.0361(11) Uani 1 2 d S
C2 C 0.3857(3) 0.2500 0.8675(2) 0.0159(8) Uani 1 2 d S
C3 C 0.3640(3) 0.2500 0.9496(2) 0.0177(8) Uani 1 2 d S
C4 C 0.5667(4) 0.2500 0.9727(2) 0.0264(10) Uani 1 2 d S
H4A H 0.6318 0.2500 1.0080 0.032 Uiso 1 2 calc SR
C5 C 0.5892(4) 0.2500 0.8913(3) 0.0271(10) Uani 1 2 d S
H5A H 0.6685 0.2500 0.8730 0.033 Uiso 1 2 calc SR
C6 C 0.2858(4) 0.2500 0.8055(2) 0.0195(8) Uani 1 2 d S
C7 C 0.2363(4) 0.2500 0.9848(2) 0.0199(8) Uani 1 2 d S
Mn1 Mn 0.50007(6) 0.2500 0.69653(3) 0.01722(17) Uani 1 2 d S
Mn2 Mn 0.5000 0.0000 0.5000 0.01861(17) Uani 1 2 d S
N1 N 0.5102(3) -0.0888(4) 0.69367(14) 0.0293(6) Uani 1 1 d .
N2 N 0.5223(2) -0.1558(4) 0.61805(13) 0.0218(5) Uani 1 1 d .
N3 N 0.4867(7) -0.2500 0.8201(3) 0.085(3) Uani 1 2 d S
H3A H 0.4804 -0.3587 0.8456 0.102 Uiso 0.50 1 calc PR
H3B H 0.4828 -0.1413 0.8458 0.102 Uiso 0.50 1 calc PR
N4 N 0.4989(3) 0.2500 0.83828(19) 0.0194(7) Uani 1 2 d S
N5 N 0.4554(3) 0.2500 1.0029(2) 0.0278(9) Uani 1 2 d S
O1 O 0.3150(3) 0.2500 0.73301(17) 0.0332(8) Uani 1 2 d S
O2 O 0.1815(3) 0.2500 0.83234(19) 0.0331(8) Uani 1 2 d S
O3 O 0.19171(19) 0.4137(3) 0.99853(12) 0.0285(5) Uani 1 1 d .
O4 O 0.4478(3) 0.2500 0.57053(16) 0.0168(6) Uani 1 2 d S
H4 H 0.383(5) 0.2500 0.568(3) 0.036(17) Uiso 1 2 d S
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
N1 C1 N1 112.2(4) 8 .
N1 C1 N3 123.89(19) 8 .
N1 C1 N3 123.89(19) . .
N4 C2 C3 121.2(3) . .
N4 C2 C6 115.8(3) . .
C3 C2 C6 123.0(3) . .
N5 C3 C2 121.2(4) . .
N5 C3 C7 116.3(3) . .
C2 C3 C7 122.5(3) . .
N5 C4 C5 122.6(4) . .
N5 C4 H4A 118.7 . .
C5 C4 H4A 118.7 . .
N4 C5 C4 121.0(4) . .
N4 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
O2 C6 O1 126.2(4) . .
O2 C6 C2 115.9(3) . .
O1 C6 C2 117.9(3) . .
O3 C7 O3 128.2(4) . 8_565
O3 C7 C3 115.87(19) . .
O3 C7 C3 115.87(19) 8_565 .
O2 Mn1 O1 176.94(11) 6_657 .
O2 Mn1 O4 92.01(12) 6_657 .
O1 Mn1 O4 91.04(11) . .
O2 Mn1 N1 87.03(7) 6_657 8_565
O1 Mn1 N1 92.99(7) . 8_565
O4 Mn1 N1 89.61(6) . 8_565
O2 Mn1 N1 87.03(7) 6_657 .
O1 Mn1 N1 92.99(7) . .
O4 Mn1 N1 89.61(6) . .
N1 Mn1 N1 173.98(14) 8_565 .
O2 Mn1 N4 103.75(12) 6_657 .
O1 Mn1 N4 73.19(11) . .
O4 Mn1 N4 164.24(12) . .
N1 Mn1 N4 91.19(6) 8_565 .
N1 Mn1 N4 91.19(6) . .
O4 Mn2 O4 180.00(12) 5_656 .
O4 Mn2 O3 87.73(10) 5_656 3_556
O4 Mn2 O3 92.27(10) . 3_556
O4 Mn2 O3 92.27(10) 5_656 7_655
O4 Mn2 O3 87.73(10) . 7_655
O3 Mn2 O3 180.00(11) 3_556 7_655
O4 Mn2 N2 93.97(9) 5_656 .
O4 Mn2 N2 86.03(9) . .
O3 Mn2 N2 90.68(8) 3_556 .
O3 Mn2 N2 89.32(8) 7_655 .
O4 Mn2 N2 86.03(9) 5_656 5_656
O4 Mn2 N2 93.97(9) . 5_656
O3 Mn2 N2 89.32(8) 3_556 5_656
O3 Mn2 N2 90.68(8) 7_655 5_656
N2 Mn2 N2 180.0 . 5_656
C1 N1 N2 104.0(3) . .
C1 N1 Mn1 144.6(2) . .
N2 N1 Mn1 111.35(17) . .
N2 N2 N1 109.92(15) 8 .
N2 N2 Mn2 118.32(6) 8 .
N1 N2 Mn2 130.10(19) . .
C1 N3 H3A 120.0 . .
C1 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C5 N4 C2 117.4(3) . .
C5 N4 Mn1 131.1(3) . .
C2 N4 Mn1 111.5(2) . .
C4 N5 C3 116.7(3) . .
C6 O1 Mn1 121.5(3) . .
C6 O2 Mn1 145.4(3) . 6_557
C7 O3 Mn2 128.7(2) . 3_456
Mn2 O4 Mn2 105.22(12) . 4_656
Mn2 O4 Mn1 116.96(9) . .
Mn2 O4 Mn1 116.96(9) 4_656 .
Mn2 O4 H4 104(3) . .
Mn2 O4 H4 104(3) 4_656 .
Mn1 O4 H4 108(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.330(3) 8
C1 N1 1.330(3) .
C1 N3 1.379(6) .
C2 N4 1.346(5) .
C2 C3 1.388(5) .
C2 C6 1.515(5) .
C3 N5 1.347(5) .
C3 C7 1.532(5) .
C4 N5 1.333(6) .
C4 C5 1.378(6) .
C4 H4A 0.9300 .
C5 N4 1.334(5) .
C5 H5A 0.9300 .
C6 O2 1.239(5) .
C6 O1 1.249(5) .
C7 O3 1.247(3) .
C7 O3 1.247(3) 8_565
Mn1 O2 2.068(3) 6_657
Mn1 O1 2.139(3) .
Mn1 O4 2.176(3) .
Mn1 N1 2.325(3) 8_565
Mn1 N1 2.325(3) .
Mn1 N4 2.360(3) .
Mn2 O4 2.1558(17) 5_656
Mn2 O4 2.1558(17) .
Mn2 O3 2.206(2) 3_556
Mn2 O3 2.206(2) 7_655
Mn2 N2 2.250(2) .
Mn2 N2 2.250(2) 5_656
N1 N2 1.346(3) .
N2 N2 1.291(5) 8
N3 H3A 0.8600 .
N3 H3B 0.8600 .
O2 Mn1 2.068(3) 6_557
O3 Mn2 2.206(2) 3_456
O4 Mn2 2.1558(17) 4_656
O4 H4 0.72(5) .
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
N4 C2 C3 N5 0.000(2) . .
C6 C2 C3 N5 180.000(1) . .
N4 C2 C3 C7 180.000(1) . .
C6 C2 C3 C7 0.000(2) . .
N5 C4 C5 N4 0.000(2) . .
N4 C2 C6 O2 180.000(1) . .
C3 C2 C6 O2 0.000(2) . .
N4 C2 C6 O1 0.000(1) . .
C3 C2 C6 O1 180.000(1) . .
N5 C3 C7 O3 88.9(3) . .
C2 C3 C7 O3 -91.1(3) . .
N5 C3 C7 O3 -88.9(3) . 8_565
C2 C3 C7 O3 91.1(3) . 8_565
N1 C1 N1 N2 0.0(6) 8 .
N3 C1 N1 N2 -178.2(6) . .
N1 C1 N1 Mn1 175.46(12) 8 .
N3 C1 N1 Mn1 -2.7(10) . .
O2 Mn1 N1 C1 113.2(6) 6_657 .
O1 Mn1 N1 C1 -63.7(6) . .
O4 Mn1 N1 C1 -154.7(6) . .
N1 Mn1 N1 C1 122.7(11) 8_565 .
N4 Mn1 N1 C1 9.5(6) . .
O2 Mn1 N1 N2 -71.5(2) 6_657 .
O1 Mn1 N1 N2 111.5(2) . .
O4 Mn1 N1 N2 20.5(2) . .
N1 Mn1 N1 N2 -62.0(13) 8_565 .
N4 Mn1 N1 N2 -175.2(2) . .
C1 N1 N2 N2 0.0(3) . 8
Mn1 N1 N2 N2 -177.17(8) . 8
C1 N1 N2 Mn2 164.7(3) . .
Mn1 N1 N2 Mn2 -12.4(3) . .
O4 Mn2 N2 N2 -19.58(9) 5_656 8
O4 Mn2 N2 N2 160.42(9) . 8
O3 Mn2 N2 N2 -107.35(7) 3_556 8
O3 Mn2 N2 N2 72.65(7) 7_655 8
N2 Mn2 N2 N2 -93(100) 5_656 8
O4 Mn2 N2 N1 176.7(3) 5_656 .
O4 Mn2 N2 N1 -3.3(3) . .
O3 Mn2 N2 N1 89.0(3) 3_556 .
O3 Mn2 N2 N1 -91.0(3) 7_655 .
N2 Mn2 N2 N1 103(100) 5_656 .
C4 C5 N4 C2 0.000(2) . .
C4 C5 N4 Mn1 180.000(1) . .
C3 C2 N4 C5 0.000(2) . .
C6 C2 N4 C5 180.000(1) . .
C3 C2 N4 Mn1 180.000(1) . .
C6 C2 N4 Mn1 0.000(1) . .
O2 Mn1 N4 C5 0.000(1) 6_657 .
O1 Mn1 N4 C5 180.000(1) . .
O4 Mn1 N4 C5 180.000(2) . .
N1 Mn1 N4 C5 -87.23(7) 8_565 .
N1 Mn1 N4 C5 87.23(7) . .
O2 Mn1 N4 C2 180.0 6_657 .
O1 Mn1 N4 C2 0.0 . .
O4 Mn1 N4 C2 0.000(2) . .
N1 Mn1 N4 C2 92.77(7) 8_565 .
N1 Mn1 N4 C2 -92.77(7) . .
C5 C4 N5 C3 0.000(2) . .
C2 C3 N5 C4 0.000(2) . .
C7 C3 N5 C4 180.000(2) . .
O2 C6 O1 Mn1 180.000(1) . .
C2 C6 O1 Mn1 0.000(1) . .
O2 Mn1 O1 C6 0.000(7) 6_657 .
O4 Mn1 O1 C6 180.000(1) . .
N1 Mn1 O1 C6 -90.34(6) 8_565 .
N1 Mn1 O1 C6 90.34(6) . .
N4 Mn1 O1 C6 0.000(1) . .
O1 C6 O2 Mn1 0.000(2) . 6_557
C2 C6 O2 Mn1 180.000(1) . 6_557
O3 C7 O3 Mn2 -30.3(6) 8_565 3_456
C3 C7 O3 Mn2 152.3(2) . 3_456
O4 Mn2 O4 Mn2 69(100) 5_656 4_656
O3 Mn2 O4 Mn2 60.42(12) 3_556 4_656
O3 Mn2 O4 Mn2 -119.58(12) 7_655 4_656
N2 Mn2 O4 Mn2 150.94(12) . 4_656
N2 Mn2 O4 Mn2 -29.06(12) 5_656 4_656
O4 Mn2 O4 Mn1 -63(100) 5_656 .
O3 Mn2 O4 Mn1 -71.32(13) 3_556 .
O3 Mn2 O4 Mn1 108.68(13) 7_655 .
N2 Mn2 O4 Mn1 19.20(13) . .
N2 Mn2 O4 Mn1 -160.80(13) 5_656 .
O2 Mn1 O4 Mn2 63.06(12) 6_657 .
O1 Mn1 O4 Mn2 -116.94(12) . .
N1 Mn1 O4 Mn2 150.07(14) 8_565 .
N1 Mn1 O4 Mn2 -23.96(14) . .
N4 Mn1 O4 Mn2 -116.94(12) . .
O2 Mn1 O4 Mn2 -63.06(12) 6_657 4_656
O1 Mn1 O4 Mn2 116.94(12) . 4_656
N1 Mn1 O4 Mn2 23.96(14) 8_565 4_656
N1 Mn1 O4 Mn2 -150.07(14) . 4_656
N4 Mn1 O4 Mn2 116.94(12) . 4_656
