#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:21:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179373 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/70/4327021.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_4327021
loop_
_publ_author_name
'Seok Jeong'
'Xiaokai Song'
'Sehyun Jeong'
'Minhak Oh'
'Xinfang Liu'
'Dongwook Kim'
'Dohyun Moon'
'Myoung Soo Lah'
_publ_section_title
;
 Metal-Organic Frameworks Based on Unprecedented Trinuclear and
 Pentanuclear Metal-Tetrazole Clusters as Secondary Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12133
_journal_page_last               12140
_journal_paper_doi               10.1021/ic201883f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C45 H41 Mn3 N27 O4'
_chemical_formula_weight         1188.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                   20.792(4)
_cell_length_b                   20.792(4)
_cell_length_c                   13.814(3)
_cell_measurement_reflns_used    5106
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.26
_cell_volume                     5171.8(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3, Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27598
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.8736
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    0.763
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
;
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         4410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0629
_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)+(0.0813P)²+1.0589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                3244
_reflns_number_total             4410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201883f_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        5172(2)
_cod_database_code               4327021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Mn1 Mn 0.62052(2) 0.40103(2) 0.7500 0.01871(15) Uani 1 2 d S
O1M O 0.6667 0.3333 0.7500 0.076(2) Uani 1 6 d S
O1D O 0.57726(13) 0.47211(13) 0.7500 0.0306(5) Uani 1 2 d S
N1 N 0.77588(9) 0.45937(10) 0.63680(14) 0.0246(4) Uani 1 1 d .
N2 N 0.71739(9) 0.47118(10) 0.64401(14) 0.0267(4) Uani 1 1 d .
N3 N 0.72923(11) 0.52843(12) 0.59079(17) 0.0380(5) Uani 1 1 d .
N4 N 0.79582(12) 0.55576(12) 0.54645(18) 0.0402(5) Uani 1 1 d .
C1 C 0.96905(12) 0.46399(12) 0.50930(17) 0.0286(5) Uani 1 1 d .
C2 C 0.90055(12) 0.45795(12) 0.53560(17) 0.0279(5) Uani 1 1 d .
H2 H 0.8588 0.4103 0.5476 0.034 Uiso 1 1 calc R
C3 C 0.89329(12) 0.51983(12) 0.54406(18) 0.0286(5) Uani 1 1 d .
C4 C 0.95463(13) 0.59129(14) 0.5232(2) 0.0367(6) Uani 1 1 d .
H4 H 0.9492 0.6340 0.5273 0.044 Uiso 1 1 calc R
C5 C 1.02139(12) 0.59855(13) 0.4972(2) 0.0355(6) Uani 1 1 d .
H5 H 1.0621 0.6465 0.4832 0.043 Uiso 1 1 calc R
C6 C 0.82226(12) 0.51194(13) 0.57576(17) 0.0294(5) Uani 1 1 d .
N1D N 0.5636(4) 0.5741(3) 0.7500 0.0922(19) Uani 1 2 d S
C1D C 0.6064(3) 0.5416(3) 0.7500 0.0608(13) Uani 1 2 d S
H1D H 0.6590 0.5718 0.7500 0.073 Uiso 1 2 calc SR
C2D C 0.4823(5) 0.5260(6) 0.7500 0.123(3) Uani 1 2 d S
C3D C 0.6064(8) 0.6585(5) 0.7500 0.172(5) Uani 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
O1M Mn1 O1D 178.24(7) . .
O1M Mn1 N1 83.35(4) . 11_657
O1D Mn1 N1 97.94(6) . 11_657
O1M Mn1 N1 83.35(4) . 2_655
O1D Mn1 N1 97.94(6) . 2_655
N1 Mn1 N1 84.85(9) 11_657 2_655
O1M Mn1 N2 82.83(5) . .
O1D Mn1 N2 95.81(7) . .
N1 Mn1 N2 165.79(7) 11_657 .
N1 Mn1 N2 96.80(7) 2_655 .
O1M Mn1 N2 82.83(5) . 10_557
O1D Mn1 N2 95.81(7) . 10_557
N1 Mn1 N2 96.81(7) 11_657 10_557
N1 Mn1 N2 165.79(7) 2_655 10_557
N2 Mn1 N2 78.20(10) . 10_557
Mn1 O1M Mn1 120.0 3_665 2_655
Mn1 O1M Mn1 119.998(1) 3_665 .
Mn1 O1M Mn1 120.0 2_655 .
C1D O1D Mn1 133.3(3) . .
C6 N1 N2 104.09(17) . .
C6 N1 Mn1 137.83(14) . 3_665
N2 N1 Mn1 116.19(13) . 3_665
N3 N2 N1 110.09(17) . .
N3 N2 Mn1 129.27(14) . .
N1 N2 Mn1 120.41(14) . .
N2 N3 N4 108.85(18) . .
C6 N4 N3 105.02(19) . .
C5 C1 C2 122.3(2) 7_766 .
C5 C1 C1 119.1(3) 7_766 7_766
C2 C1 C1 118.6(3) . 7_766
C3 C2 C1 121.1(2) . .
C2 C3 C4 120.0(2) . .
C2 C3 C6 119.7(2) . .
C4 C3 C6 120.2(2) . .
C5 C4 C3 120.0(2) . .
C4 C5 C1 121.1(2) . 7_766
N1 C6 N4 111.94(19) . .
N1 C6 C3 123.65(19) . .
N4 C6 C3 124.4(2) . .
C1D N1D C2D 118.5(5) . .
C1D N1D C3D 115.0(7) . .
C2D N1D C3D 126.5(7) . .
O1D C1D N1D 120.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1M 2.0622(6) .
Mn1 O1D 2.079(2) .
Mn1 N1 2.3181(19) 11_657
Mn1 N1 2.3182(19) 2_655
Mn1 N2 2.3217(19) .
Mn1 N2 2.3218(19) 10_557
O1M Mn1 2.0622(6) 3_665
O1M Mn1 2.0622(6) 2_655
O1D C1D 1.256(5) .
N1 C6 1.335(3) .
N1 N2 1.359(2) .
N1 Mn1 2.3181(19) 3_665
N2 N3 1.313(3) .
N3 N4 1.352(3) .
N4 C6 1.341(3) .
C1 C5 1.413(3) 7_766
C1 C2 1.413(3) .
C1 C1 1.427(4) 7_766
C2 C3 1.373(3) .
C3 C4 1.422(3) .
C3 C6 1.469(3) .
C4 C5 1.367(3) .
C5 C1 1.413(3) 7_766
N1D C1D 1.361(7) .
N1D C2D 1.473(10) .
N1D C3D 1.520(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.003 -0.002 -0.010 3057.1 1031.5
