#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501588.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_4501588
loop_
_publ_author_name
'Wang, Tian-Wei'
'Liu, Dong-Sheng'
'Huang, Chang-Cang'
'Sui, Yan'
'Huang, Xi-He'
'Chen, Jian-Zhong'
'You, Xiao-Zeng'
_publ_section_title
;
 Syntheses, Crystal Structures, and Magnetic Properties of Two Mn(II)
 Coordination Polymers Based on the 5-Aminotetrazole Ligand: Effect of
 Sources of Ligand on Construction of Topological Networks
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3429
_journal_paper_doi               10.1021/cg100127w
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C9 H29 Mn7.50 N45 O14.50 S2'
_chemical_formula_sum            'C9 H29 Mn7.5 N45 O14.5 S2'
_chemical_formula_weight         1475.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            8
_cell_length_a                   21.015(2)
_cell_length_b                   21.015(2)
_cell_length_c                   21.015(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     9280.9(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35249
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        None
_diffrn_standards_interval_time  None
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku Corporation, 1998)'
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5868
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_coef       0.00038(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0817P)²+54.7023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                1780
_reflns_number_total             1780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100127w_si_002.cif
_cod_data_source_block           i43d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9281.4(18)
_cod_original_sg_symbol_H-M      I-43d
_cod_original_formula_sum        'C9 H29 Mn7.50 N45 O14.50 S2'
_cod_database_code               4501588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y+1/4, -x+3/4, -z+1/4'
'-x, -y+1/2, z'
'-y+1/4, x+1/4, -z+3/4'
'-x+1/4, z+1/4, -y+3/4'
'x, -y, -z+1/2'
'-x+3/4, -z+1/4, y+1/4'
'-z+3/4, -y+1/4, x+1/4'
'-x+1/2, y, -z'
'z+1/4, -y+3/4, -x+1/4'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-y+3/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
'x+1/4, -z+3/4, -y+1/4'
'x+1/4, z+1/4, y+1/4'
'-z+1/4, y+1/4, -x+3/4'
'z+1/4, y+1/4, x+1/4'
'x+1/2, y+1/2, z+1/2'
'y+3/4, -x+5/4, -z+3/4'
'-x+1/2, -y+1, z+1/2'
'-y+3/4, x+3/4, -z+5/4'
'-x+3/4, z+3/4, -y+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+5/4, -z+3/4, y+3/4'
'-z+5/4, -y+3/4, x+3/4'
'-x+1, y+1/2, -z+1/2'
'z+3/4, -y+5/4, -x+3/4'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+5/4, -x+3/4, z+3/4'
'y+3/4, x+3/4, z+3/4'
'x+3/4, -z+5/4, -y+3/4'
'x+3/4, z+3/4, y+3/4'
'-z+3/4, y+3/4, -x+5/4'
'z+3/4, y+3/4, x+3/4'
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 0.3750 0.0000 0.0179(3) Uani 1 4 d S
Mn2 Mn 0.09864(4) 0.48466(4) 0.03077(4) 0.0218(2) Uani 1 1 d .
S1 S -0.05168(6) 0.44832(6) 0.05168(6) 0.0239(5) Uani 1 3 d S
O1 O -0.0916(2) 0.4084(2) 0.0916(2) 0.0438(19) Uani 1 3 d S
O2 O 0.0162(2) 0.4350(2) 0.0637(2) 0.0383(10) Uani 1 1 d .
O3 O 0.03619(18) 0.53619(18) -0.03619(18) 0.0242(13) Uani 1 3 d SD
OW1 O 0.2108(8) 0.7305(6) 0.0510(5) 0.067(4) Uani 0.50 1 d PD
OW2 O 0.1257(12) 0.6603(12) -0.0344(12) 0.059(6) Uiso 0.25 1 d P
N1 N 0.0735(2) 0.4234(3) 0.1934(2) 0.0388(13) Uani 1 1 d .
H1A H 0.0526 0.4546 0.1771 0.047 Uiso 1 1 calc R
H1B H 0.0631 0.4089 0.2303 0.047 Uiso 1 1 calc R
N2 N 0.1589(2) 0.3495(2) 0.1839(2) 0.0236(9) Uani 1 1 d .
N3 N 0.20299(19) 0.3396(2) 0.1381(2) 0.0223(9) Uani 1 1 d .
N4 N 0.1933(2) 0.3777(2) 0.0907(2) 0.0229(8) Uani 1 1 d .
N5 N 0.1431(2) 0.4158(2) 0.1037(2) 0.0251(9) Uani 1 1 d .
N6 N 0.1790(8) 0.6312(7) -0.0085(11) 0.086(6) Uani 0.50 1 d P
N7 N 0.1991(2) 0.5175(2) 0.0077(3) 0.0360(12) Uani 1 1 d .
N8 N 0.2500 0.4816(3) 0.0000 0.0250(12) Uani 1 2 d S
C2 C 0.1227(2) 0.3972(3) 0.1613(2) 0.0241(10) Uani 1 1 d .
C1A C 0.2167(6) 0.5770(6) -0.0059(6) 0.0289(17) Uiso 0.50 1 d P
C1B C 0.2224(6) 0.5776(6) 0.0196(6) 0.0289(17) Uiso 0.50 1 d P
H1 H 0.0587(3) 0.5587(3) -0.0587(3) 0.035 Uiso 1 3 d SD
HW1A H 0.189(3) 0.704(3) 0.032(3) 0.035 Uiso 1 1 d D
HW1B H 0.218(3) 0.717(3) 0.0868(15) 0.035 Uiso 1 1 d 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'
S S 0.1246 0.1234 '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
N8 Mn1 N8 180.0 32_454 .
N8 Mn1 N4 88.55(11) 32_454 10
N8 Mn1 N4 91.45(11) . 10
N8 Mn1 N4 88.55(11) 32_454 32_454
N8 Mn1 N4 91.45(11) . 32_454
N4 Mn1 N4 177.1(2) 10 32_454
N8 Mn1 N4 91.45(11) 32_454 .
N8 Mn1 N4 88.55(11) . .
N4 Mn1 N4 90.037(6) 10 .
N4 Mn1 N4 90.037(6) 32_454 .
N8 Mn1 N4 91.45(11) 32_454 9
N8 Mn1 N4 88.55(11) . 9
N4 Mn1 N4 90.037(6) 10 9
N4 Mn1 N4 90.037(6) 32_454 9
N4 Mn1 N4 177.1(2) . 9
O2 Mn2 O3 87.9(2) . .
O2 Mn2 N2 96.10(18) . 31_454
O3 Mn2 N2 89.65(11) . 31_454
O2 Mn2 N7 165.90(18) . .
O3 Mn2 N7 105.5(2) . .
N2 Mn2 N7 88.39(17) 31_454 .
O2 Mn2 N3 89.82(18) . 32_454
O3 Mn2 N3 87.19(10) . 32_454
N2 Mn2 N3 173.19(17) 31_454 32_454
N7 Mn2 N3 86.64(17) . 32_454
O2 Mn2 N5 78.91(17) . .
O3 Mn2 N5 166.52(19) . .
N2 Mn2 N5 94.55(16) 31_454 .
N7 Mn2 N5 87.43(18) . .
N3 Mn2 N5 89.87(16) 32_454 .
O1 S1 O2 110.50(19) . .
O1 S1 O2 110.50(19) . 42_454
O2 S1 O2 108.4(2) . 42_454
O1 S1 O2 110.50(19) . 41_455
O2 S1 O2 108.4(2) . 41_455
O2 S1 O2 108.4(2) 42_454 41_455
S1 O2 Mn2 129.5(3) . .
Mn2 O3 Mn2 110.97(15) 42_454 .
Mn2 O3 Mn2 110.97(15) 42_454 41_455
Mn2 O3 Mn2 110.97(15) . 41_455
Mn2 O3 H1 107.93(16) 42_454 .
Mn2 O3 H1 107.93(16) . .
Mn2 O3 H1 107.93(16) 41_455 .
HW1A OW1 HW1B 109(4) . .
C2 N1 H1A 120.0 . .
C2 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C2 N2 N3 104.5(4) . .
C2 N2 Mn2 135.1(3) . 5
N3 N2 Mn2 119.5(3) . 5
N4 N3 N2 110.2(4) . .
N4 N3 Mn2 129.1(3) . 10
N2 N3 Mn2 120.7(3) . 10
N3 N4 N5 109.5(4) . .
N3 N4 Mn1 123.6(3) . .
N5 N4 Mn1 126.8(3) . .
C2 N5 N4 105.0(4) . .
C2 N5 Mn2 130.7(3) . .
N4 N5 Mn2 123.7(3) . .
OW2 N6 C1A 147(2) . .
OW2 N6 C1B 159.3(18) . .
C1A N6 C1B 20.4(6) . .
N8 N7 C1A 106.5(6) . .
N8 N7 C1B 105.0(6) . .
C1A N7 C1B 23.3(6) . .
N8 N7 Mn2 127.3(3) . .
C1A N7 Mn2 125.9(6) . .
C1B N7 Mn2 124.7(6) . .
N7 N8 N7 110.3(6) 9 .
N7 N8 Mn1 124.9(3) 9 .
N7 N8 Mn1 124.9(3) . .
N5 C2 N2 110.8(4) . .
N5 C2 N1 125.3(5) . .
N2 C2 N1 124.0(5) . .
C1B C1A C1B 90(2) . 9
C1B C1A N7 83(2) . .
C1B C1A N7 109.0(11) 9 .
C1B C1A N6 98(2) . .
C1B C1A N6 122.7(13) 9 .
N7 C1A N6 128.2(11) . .
C1B C1A C1A 67(2) . 9
C1B C1A C1A 22.8(6) 9 9
N7 C1A C1A 103.6(7) . 9
N6 C1A C1A 124.7(10) . 9
C1A C1B C1A 90(2) . 9
C1A C1B N7 74(2) . .
C1A C1B N7 107.3(11) 9 .
C1A C1B C1B 67(2) . 9
C1A C1B C1B 22.7(6) 9 9
N7 C1B C1B 100.6(7) . 9
C1A C1B N6 61(2) . .
C1A C1B N6 119.5(12) 9 .
N7 C1B N6 112.6(12) . .
C1B C1B N6 104.9(11) 9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N8 2.240(6) 32_454
Mn1 N8 2.240(6) .
Mn1 N4 2.249(4) 10
Mn1 N4 2.249(4) 32_454
Mn1 N4 2.249(4) .
Mn1 N4 2.249(4) 9
Mn2 O2 2.137(5) .
Mn2 O3 2.208(2) .
Mn2 N2 2.245(4) 31_454
Mn2 N7 2.273(5) .
Mn2 N3 2.276(4) 32_454
Mn2 N5 2.305(4) .
S1 O1 1.454(8) .
S1 O2 1.475(4) .
S1 O2 1.475(4) 42_454
S1 O2 1.475(4) 41_455
O3 Mn2 2.208(2) 42_454
O3 Mn2 2.208(2) 41_455
O3 H1 0.821(10) .
OW1 HW1A 0.820(10) .
OW1 HW1B 0.815(10) .
OW2 N6 1.39(3) .
N1 C2 1.352(7) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N2 C2 1.347(7) .
N2 N3 1.351(6) .
N2 Mn2 2.245(4) 5
N3 N4 1.295(6) .
N3 Mn2 2.276(4) 10
N4 N5 1.352(6) .
N5 C2 1.342(7) .
N6 C1A 1.390(17) .
N6 C1B 1.57(2) .
N7 N8 1.318(6) .
N7 C1A 1.336(12) .
N7 C1B 1.378(13) .
N8 N7 1.318(6) 9
C1A C1B 0.550(14) .
C1A C1B 1.313(13) 9
C1A C1A 1.42(2) 9
C1B C1A 1.313(13) 9
C1B C1B 1.42(2) 9
