#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:19:04 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180332 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/01/7200188.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_7200188
loop_
_publ_author_name
'Lin, Jiao-Min'
'Huang, Bei-Shu'
'Guan, Yang-Fan'
'Liu, Zhao-Qing'
'Wang, Dong-Yao'
'Dong, Wen'
_publ_section_title
;
 Syntheses, structures and properties of seven H2BTA coordinating 3-D
 metallic complexes containing 0-, 1-, 2-, and 3-D frameworks (H2BTA =
 bis(tetrazolyl)amine)
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              329
_journal_paper_doi               10.1039/b809415b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C12 H32 Mn7 N54 O14'
_chemical_formula_sum            'C12 H32 Mn7 N54 O14'
_chemical_formula_weight         1541.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.3137(3)
_cell_length_b                   14.3137(3)
_cell_length_c                   13.7292(7)
_cell_measurement_reflns_used    1878
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      1.64
_cell_volume                     2436.01(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11729
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0056(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   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0218
_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)+(0.0393P)²+1.6695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                1719
_reflns_number_total             1870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809415b.txt
_cod_data_source_block           mn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               7200188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.299792(18) 0.502236(18) 0.149714(17) 0.01712(11) Uani 1 1 d . . .
Mn2 Mn 0.0000 0.0000 0.0000 0.01603(14) Uani 1 6 d S . .
O1 O 0.3333 0.6667 0.18262(14) 0.0167(4) Uani 1 3 d S . .
O2 O 0.31301(12) 0.54142(12) -0.00833(10) 0.0271(3) Uani 1 1 d . . .
O3 O 0.31333(10) 0.48321(10) 0.30737(9) 0.0243(3) Uani 1 1 d . . .
N7 N 0.53194(12) 0.51718(11) 0.12787(11) 0.0249(3) Uani 1 1 d . . .
N3 N 0.22366(11) 0.31830(11) 0.13132(10) 0.0207(3) Uani 1 1 d . . .
N5 N 0.21323(12) 0.16340(11) 0.10606(11) 0.0231(3) Uani 1 1 d . . .
N4 N 0.27865(11) 0.26334(12) 0.12727(11) 0.0244(3) Uani 1 1 d . . .
N8 N 0.63761(11) 0.58764(11) 0.11620(11) 0.0239(3) Uani 1 1 d . . .
N6 N 0.11197(11) 0.14682(11) 0.09382(11) 0.0212(3) Uani 1 1 d . . .
N2 N 0.47980(11) 0.56865(11) 0.13973(10) 0.0209(3) Uani 1 1 d . . .
N1 N 0.12641(10) 0.44999(10) 0.13644(10) 0.0191(3) Uani 1 1 d . . .
C1 C 0.64542(12) 0.68398(13) 0.12147(11) 0.0175(3) Uani 1 1 d . . .
N9 N 0.74261(11) 0.77699(11) 0.11230(12) 0.0245(3) Uani 1 1 d . . .
C2 C 0.75672(12) 0.87871(13) 0.11215(11) 0.0181(3) Uani 1 1 d . . .
H1 H 0.314(2) 0.498(2) -0.043(2) 0.044(7) Uiso 1 1 d . . .
H2 H 0.274(3) 0.554(2) -0.026(2) 0.061(10) Uiso 1 1 d . . .
H3 H 0.286(2) 0.417(2) 0.3262(18) 0.043(7) Uiso 1 1 d . . .
H4 H 0.374(3) 0.508(3) 0.329(2) 0.068(10) 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
_geom_angle_publ_flag
O3 Mn1 O1 86.86(6) . . ?
O3 Mn1 N1 101.09(5) . . ?
O1 Mn1 N1 89.22(3) . . ?
O3 Mn1 O2 171.05(5) . . ?
O1 Mn1 O2 89.11(6) . . ?
N1 Mn1 O2 86.82(5) . . ?
O3 Mn1 N2 87.66(5) . . ?
O1 Mn1 N2 88.25(4) . . ?
N1 Mn1 N2 170.74(5) . . ?
O2 Mn1 N2 84.23(5) . . ?
O3 Mn1 N3 89.24(5) . . ?
O1 Mn1 N3 165.85(4) . . ?
N1 Mn1 N3 78.18(5) . . ?
O2 Mn1 N3 96.52(5) . . ?
N2 Mn1 N3 105.20(5) . . ?
N6 Mn2 N6 180.00(9) . 7 ?
N6 Mn2 N6 91.67(5) . 2 ?
N6 Mn2 N6 88.33(5) 7 2 ?
N6 Mn2 N6 91.67(5) . 3 ?
N6 Mn2 N6 88.33(5) 7 3 ?
N6 Mn2 N6 91.67(5) 2 3 ?
N6 Mn2 N6 88.33(5) . 9 ?
N6 Mn2 N6 91.67(5) 7 9 ?
N6 Mn2 N6 88.33(5) 2 9 ?
N6 Mn2 N6 180.00(8) 3 9 ?
N6 Mn2 N6 88.33(5) . 8 ?
N6 Mn2 N6 91.67(5) 7 8 ?
N6 Mn2 N6 180.00(9) 2 8 ?
N6 Mn2 N6 88.33(5) 3 8 ?
N6 Mn2 N6 91.67(5) 9 8 ?
Mn1 O1 Mn1 115.91(3) 3_565 2_665 ?
Mn1 O1 Mn1 115.91(3) 3_565 . ?
Mn1 O1 Mn1 115.91(3) 2_665 . ?
N2 N7 N8 109.93(13) . . ?
C2 N3 N4 103.87(13) 3_565 . ?
C2 N3 Mn1 130.08(11) 3_565 . ?
N4 N3 Mn1 125.70(10) . . ?
N4 N5 N6 109.94(13) . . ?
N5 N4 N3 109.88(13) . . ?
C1 N8 N7 104.57(13) . . ?
C2 N6 N5 104.01(13) 3_565 . ?
C2 N6 Mn2 135.64(11) 3_565 . ?
N5 N6 Mn2 115.16(10) . . ?
N7 N2 N1 109.43(12) . 2_665 ?
N7 N2 Mn1 128.93(11) . . ?
N1 N2 Mn1 121.37(10) 2_665 . ?
C1 N1 N2 104.13(12) 3_565 3_565 ?
C1 N1 Mn1 133.17(11) 3_565 . ?
N2 N1 Mn1 122.66(10) 3_565 . ?
N8 C1 N1 111.94(14) . 2_665 ?
N8 C1 N9 121.47(14) . . ?
N1 C1 N9 126.59(14) 2_665 . ?
C2 N9 C1 125.02(14) . . ?
N3 C2 N6 112.26(14) 2_665 2_665 ?
N3 C2 N9 126.41(14) 2_665 . ?
N6 C2 N9 121.32(14) 2_665 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 2.1999(13) . ?
Mn1 O1 2.2012(5) . ?
Mn1 N1 2.2129(13) . ?
Mn1 O2 2.2231(14) . ?
Mn1 N2 2.2613(13) . ?
Mn1 N3 2.3056(14) . ?
Mn2 N6 2.2965(14) . ?
Mn2 N6 2.2965(14) 7 ?
Mn2 N6 2.2965(14) 2 ?
Mn2 N6 2.2965(14) 3 ?
Mn2 N6 2.2965(14) 9 ?
Mn2 N6 2.2965(14) 8 ?
O1 Mn1 2.2012(5) 3_565 ?
O1 Mn1 2.2012(5) 2_665 ?
N7 N2 1.295(2) . ?
N7 N8 1.3438(19) . ?
N3 C2 1.333(2) 3_565 ?
N3 N4 1.3643(19) . ?
N5 N4 1.292(2) . ?
N5 N6 1.3572(19) . ?
N8 C1 1.329(2) . ?
N6 C2 1.339(2) 3_565 ?
N2 N1 1.3572(18) 2_665 ?
N1 C1 1.331(2) 3_565 ?
N1 N2 1.3572(18) 3_565 ?
C1 N1 1.331(2) 2_665 ?
C1 N9 1.368(2) . ?
N9 C2 1.367(2) . ?
C2 N3 1.333(2) 2_665 ?
C2 N6 1.339(2) 2_665 ?
