#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:29:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180184 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/80/7108022.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_7108022
loop_
_publ_author_name
'Le Wang'
'Jason Morales'
'Tao Wu'
'Xiang Zhao'
'Ward P. Beyermann'
'Xianhui Bu'
'Pingyun Feng'
_publ_section_title
;
 Assembly of super-supertetrahedral metal-organic clusters into a
 hierarchical porous cubic framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              7498
_journal_paper_doi               10.1039/c2cc32907g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C54 H36 Mn10 N24 O33'
_chemical_formula_sum            'C54 H36 Mn10 N24 O33'
_chemical_formula_weight         2098.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_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            16
_cell_length_a                   39.6914(12)
_cell_length_b                   39.6914(12)
_cell_length_c                   39.6914(12)
_cell_measurement_reflns_used    2736
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.79
_cell_volume                     62530(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17844
_diffrn_reflns_theta_full        20.79
_diffrn_reflns_theta_max         20.79
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             16672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                2287
_reflns_number_total             1453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32907g.txt
_cod_data_source_block           a
_cod_original_cell_volume        62530(6)
_cod_original_sg_symbol_H-M      F-43c
_cod_database_code               7108022
#BEGIN Tags that were not found in dictionaries:
_exptl_crystal_f_000'            16732.77
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, z+1'
'-y+1/2, -x+1, z+1'
'y+1/2, -x+1, -z+1'
'-y+1/2, x+1, -z+1'
'x+1/2, z+1, y+1'
'-x+1/2, z+1, -y+1'
'-x+1/2, -z+1, y+1'
'x+1/2, -z+1, -y+1'
'z+1/2, y+1, x+1'
'z+1/2, -y+1, -x+1'
'-z+1/2, y+1, -x+1'
'-z+1/2, -y+1, x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, z+1'
'-y+1, -x+1/2, z+1'
'y+1, -x+1/2, -z+1'
'-y+1, x+1/2, -z+1'
'x+1, z+1/2, y+1'
'-x+1, z+1/2, -y+1'
'-x+1, -z+1/2, y+1'
'x+1, -z+1/2, -y+1'
'z+1, y+1/2, x+1'
'z+1, -y+1/2, -x+1'
'-z+1, y+1/2, -x+1'
'-z+1, -y+1/2, x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, z+1/2'
'-y+1, -x+1, z+1/2'
'y+1, -x+1, -z+1/2'
'-y+1, x+1, -z+1/2'
'x+1, z+1, y+1/2'
'-x+1, z+1, -y+1/2'
'-x+1, -z+1, y+1/2'
'x+1, -z+1, -y+1/2'
'z+1, y+1, x+1/2'
'z+1, -y+1, -x+1/2'
'-z+1, y+1, -x+1/2'
'-z+1, -y+1, x+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
O1 O 0.94264(8) 0.87850(7) 0.42305(8) 0.0817(12) Uani 1 1 d .
H1 H 0.9440 0.8579 0.4216 0.123 Uiso 1 1 calc R
O2 O 0.91295(5) 0.79591(5) 0.22491(6) 0.0321(7) Uani 1 1 d .
O3 O 0.92220(5) 0.75853(5) 0.29200(6) 0.0308(7) Uani 1 1 d .
O4 O 0.85482(5) 0.83221(6) 0.25273(5) 0.0340(7) Uani 1 1 d .
O5 O 0.85601(7) 0.7500 0.2500 0.0328(10) Uani 1 2 d S
O6 O 0.85318(5) 0.78755(5) 0.31738(5) 0.0284(7) Uani 1 1 d .
N1 N 0.91276(6) 0.83446(6) 0.30536(6) 0.0200(8) Uani 1 1 d .
N2 N 0.89105(7) 0.85144(7) 0.32629(7) 0.0347(9) Uani 1 1 d .
N3 N 0.90843(6) 0.87053(6) 0.34718(6) 0.0181(7) Uiso 1 1 d .
N4 N 0.94183(7) 0.86562(7) 0.34009(6) 0.0337(9) Uani 1 1 d .
C1 C 0.94316(9) 0.84534(8) 0.31604(8) 0.0282(11) Uani 1 1 d .
C2 C 0.97695(9) 0.83018(10) 0.30308(9) 0.0427(11) Uiso 1 1 d .
C3 C 0.98221(8) 0.82358(7) 0.26947(8) 0.0280(11) Uani 1 1 d .
H3 H 0.9651 0.8269 0.2538 0.034 Uiso 1 1 calc R
C4 C 1.01157(8) 0.81257(8) 0.26017(8) 0.0257(9) Uiso 1 1 d .
H4 H 1.0149 0.8084 0.2374 0.031 Uiso 1 1 calc R
C6 C 1.03299(9) 0.81598(9) 0.31757(9) 0.0398(10) Uiso 1 1 d .
H6 H 1.0497 0.8129 0.3338 0.048 Uiso 1 1 calc R
C7 C 1.00296(8) 0.82914(8) 0.32558(9) 0.0327(9) Uiso 1 1 d .
H7 H 0.9997 0.8378 0.3471 0.039 Uiso 1 1 calc R
C8 C 1.03858(8) 0.80654(8) 0.28198(7) 0.0247(11) Uani 1 1 d .
C9 C 0.93077(8) 0.77175(9) 0.20893(9) 0.0311(11) Uani 1 1 d .
C10 C 0.83071(9) 0.84903(9) 0.25968(9) 0.0325(11) Uani 1 1 d .
H10 H 0.8207 0.8604 0.2418 0.039 Uiso 1 1 calc R
Mn1 Mn 0.886782(12) 0.792188(13) 0.271099(13) 0.02656(14) Uani 1 1 d .
Mn2 Mn 0.836172(11) 0.836172(11) 0.336172(11) 0.0209(2) Uani 1 3 d S
Mn3 Mn 0.896189(14) 0.896189(14) 0.396189(14) 0.0316(2) Uani 1 3 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
C9 O2 Mn1 128.0(2) . .
C9 O3 Mn1 141.2(2) 28_565 .
C10 O4 Mn1 143.2(2) . .
Mn1 O5 Mn1 113.76(13) 28_565 .
C10 O6 Mn2 127.2(2) 33_554 .
C10 O6 Mn1 119.7(2) 33_554 .
Mn2 O6 Mn1 112.73(9) . .
C1 N1 N2 102.4(2) . .
C1 N1 Mn1 142.0(2) . .
N2 N1 Mn1 114.67(17) . .
N3 N2 N1 109.5(2) . .
N3 N2 Mn2 122.8(2) . .
N1 N2 Mn2 124.69(19) . .
N2 N3 N4 107.2(2) . .
N2 N3 Mn3 133.75(19) . .
N4 N3 Mn3 116.84(18) . .
C1 N4 N3 106.8(3) . .
N4 C1 N1 114.1(3) . .
N4 C1 C2 122.5(3) . .
N1 C1 C2 122.9(3) . .
C7 C2 C3 120.9(3) . .
C7 C2 C1 116.5(3) . .
C3 C2 C1 121.6(3) . .
C4 C3 C2 118.4(3) . .
C3 C4 C8 124.7(3) . .
C7 C6 C8 117.3(3) . .
C6 C7 C2 122.0(3) . .
C4 C8 C9 123.6(3) . 91_654
C4 C8 C6 115.7(3) . .
C9 C8 C6 120.7(3) 91_654 .
O3 C9 O2 123.7(3) 28_565 .
O3 C9 C8 119.6(3) 28_565 66_655
O2 C9 C8 116.6(3) . 66_655
O4 C10 O6 128.4(3) . 53_554
O3 Mn1 O2 93.32(8) . .
O3 Mn1 O4 171.92(9) . .
O2 Mn1 O4 86.81(8) . .
O3 Mn1 O5 92.13(8) . .
O2 Mn1 O5 89.77(7) . .
O4 Mn1 O5 95.94(8) . .
O3 Mn1 O6 91.25(8) . .
O2 Mn1 O6 173.54(8) . .
O4 Mn1 O6 89.30(8) . .
O5 Mn1 O6 85.50(7) . .
O3 Mn1 N1 86.18(8) . .
O2 Mn1 N1 103.43(8) . .
O4 Mn1 N1 85.94(8) . .
O5 Mn1 N1 166.76(7) . .
O6 Mn1 N1 81.41(8) . .
O6 Mn2 O6 94.44(8) 53_554 .
O6 Mn2 O6 94.44(8) 53_554 33_554
O6 Mn2 O6 94.44(8) . 33_554
O6 Mn2 N2 95.27(9) 53_554 .
O6 Mn2 N2 83.18(9) . .
O6 Mn2 N2 170.15(9) 33_554 .
O6 Mn2 N2 83.18(9) 53_554 53_554
O6 Mn2 N2 170.15(9) . 53_554
O6 Mn2 N2 95.27(9) 33_554 53_554
N2 Mn2 N2 87.51(10) . 53_554
O6 Mn2 N2 170.15(9) 53_554 33_554
O6 Mn2 N2 95.27(8) . 33_554
O6 Mn2 N2 83.18(9) 33_554 33_554
N2 Mn2 N2 87.51(10) . 33_554
N2 Mn2 N2 87.51(10) 53_554 33_554
N3 Mn3 N3 83.85(9) 53_554 .
N3 Mn3 N3 83.85(9) 53_554 33_554
N3 Mn3 N3 83.85(9) . 33_554
N3 Mn3 O1 95.27(10) 53_554 53_554
N3 Mn3 O1 89.94(9) . 53_554
N3 Mn3 O1 173.78(10) 33_554 53_554
N3 Mn3 O1 173.78(10) 53_554 .
N3 Mn3 O1 95.27(10) . .
N3 Mn3 O1 89.94(9) 33_554 .
O1 Mn3 O1 90.88(11) 53_554 .
N3 Mn3 O1 89.94(9) 53_554 33_554
N3 Mn3 O1 173.78(10) . 33_554
N3 Mn3 O1 95.27(10) 33_554 33_554
O1 Mn3 O1 90.88(11) 53_554 33_554
O1 Mn3 O1 90.88(11) . 33_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Mn3 2.243(3) .
O2 C9 1.350(4) .
O2 Mn1 2.112(2) .
O3 C9 1.250(4) 28_565
O3 Mn1 2.109(2) .
O4 C10 1.199(4) .
O4 Mn1 2.160(2) .
O5 Mn1 2.2355(17) 28_565
O5 Mn1 2.2355(17) .
O6 C10 1.237(4) 33_554
O6 Mn2 2.176(2) .
O6 Mn1 2.278(2) .
N1 C1 1.350(4) .
N1 N2 1.374(4) .
N1 Mn1 2.393(2) .
N2 N3 1.318(3) .
N2 Mn2 2.295(3) .
N3 N4 1.369(3) .
N3 Mn3 2.249(2) .
N4 C1 1.250(4) .
C1 C2 1.557(5) .
C2 C7 1.366(5) .
C2 C3 1.376(5) .
C3 C4 1.298(4) .
C4 C8 1.399(4) .
C6 C7 1.340(5) .
C6 C8 1.478(5) .
C8 C9 1.422(4) 91_654
C9 O3 1.250(4) 28_565
C9 C8 1.422(4) 66_655
C10 O6 1.237(4) 53_554
Mn2 O6 2.176(2) 53_554
Mn2 O6 2.176(2) 33_554
Mn2 N2 2.295(3) 53_554
Mn2 N2 2.295(3) 33_554
Mn3 N3 2.249(2) 53_554
Mn3 N3 2.249(2) 33_554
Mn3 O1 2.243(3) 53_554
Mn3 O1 2.243(3) 33_554
