#------------------------------------------------------------------------------
#$Date: 2017-09-22 01:48:53 +0300 (Fri, 22 Sep 2017) $
#$Revision: 201124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/64/4126440.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_4126440
loop_
_publ_author_name
'Guo, Ling-Yu'
'Su, Hai-Feng'
'Kurmoo, Mohamedally'
'Tung, Chen-Ho'
'Sun, Di'
'Zheng, Lan-Sun'
_publ_section_title
;
 Core-Shell {Mn7⊆(Mn,Cd)12} Assembled from Core {Mn7} Disc.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08679
_journal_year                    2017
_chemical_formula_sum            'C72 H108 Cl3 Mn7 N24 O27'
_chemical_formula_weight         2232.75
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.2800(10)
_cell_length_b                   15.2800(10)
_cell_length_c                   76.328(11)
_cell_measurement_reflns_used    2587
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.63
_cell_volume                     15433(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            14467
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.873
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6900
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.9002
_exptl_transmission_factor_min   0.9002
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1080P)²+115.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2268
_reflns_number_total             3009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08679_si_002.cif
_cod_data_source_block           Mn7
_cod_database_code               4126440
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-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+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 1.0000 1.0000 0.0000 0.0318(5) Uani 1 6 d S T P
Mn2 Mn 0.88788(7) 0.74648(6) -0.00204(2) 0.0360(3) Uani 1 1 d . . .
O1 O 1.0164(3) 0.8842(3) -0.01441(4) 0.0358(9) Uani 1 1 d . . .
O2 O 1.0153(3) 0.7591(3) 0.01188(5) 0.0451(10) Uani 1 1 d . . .
N1 N 0.9901(4) 0.7697(4) -0.03723(5) 0.0387(11) Uani 1 1 d . . .
N2 N 0.9167(4) 0.6942(4) -0.02748(6) 0.0431(12) Uani 1 1 d . . .
N3 N 0.8260(4) 0.6191(4) 0.01645(6) 0.0447(12) Uani 1 1 d . . .
N4 N 0.8969(4) 0.6216(4) 0.02794(6) 0.0434(12) Uani 1 1 d . . .
C1 C 1.0223(5) 0.8756(4) -0.03240(7) 0.0393(13) Uani 1 1 d . . .
H1A H 1.0927 0.9206 -0.0363 0.047 Uiso 1 1 calc R U .
H1B H 0.9785 0.8970 -0.0383 0.047 Uiso 1 1 calc R U .
C2 C 1.0890(5) 0.8002(6) -0.06498(8) 0.0580(17) Uani 1 1 d . . .
H2A H 1.0592 0.8299 -0.0726 0.087 Uiso 1 1 calc R U .
H2B H 1.1100 0.7604 -0.0720 0.087 Uiso 1 1 calc R U .
H2C H 1.1479 0.8542 -0.0589 0.087 Uiso 1 1 calc R U .
C3 C 1.0123(5) 0.7330(5) -0.05174(7) 0.0449(14) Uani 1 1 d . . .
C4 C 0.9541(6) 0.6305(5) -0.05092(8) 0.0551(17) Uani 1 1 d . . .
H4 H 0.9541 0.5835 -0.0591 0.066 Uiso 1 1 calc R U .
C5 C 0.8942(5) 0.6073(5) -0.03577(8) 0.0496(15) Uani 1 1 d . . .
C6 C 0.8202(7) 0.5076(5) -0.02828(10) 0.072(2) Uani 1 1 d . . .
H6A H 0.7644 0.4713 -0.0366 0.109 Uiso 1 1 calc R U .
H6B H 0.7936 0.5176 -0.0172 0.109 Uiso 1 1 calc R U .
H6C H 0.8536 0.4681 -0.0261 0.109 Uiso 1 1 calc R U .
C7 C 0.6418(5) 0.5176(5) 0.01266(10) 0.0619(18) Uani 1 1 d . . .
H7A H 0.5854 0.4889 0.0210 0.093 Uiso 1 1 calc R U .
H7B H 0.6296 0.4681 0.0034 0.093 Uiso 1 1 calc R U .
H7C H 0.6477 0.5789 0.0074 0.093 Uiso 1 1 calc R U .
C8 C 0.7380(5) 0.5437(4) 0.02212(8) 0.0469(15) Uani 1 1 d . . .
C9 C 0.7515(5) 0.4983(5) 0.03680(8) 0.0527(16) Uani 1 1 d . . .
H9 H 0.7005 0.4432 0.0433 0.063 Uiso 1 1 calc R U .
C10 C 0.8535(5) 0.5489(5) 0.04012(8) 0.0483(15) Uani 1 1 d . . .
C11 C 0.9146(6) 0.5364(6) 0.05432(10) 0.069(2) Uani 1 1 d . . .
H11A H 0.9626 0.5194 0.0490 0.103 Uiso 1 1 calc R U .
H11B H 0.8693 0.4821 0.0623 0.103 Uiso 1 1 calc R U .
H11C H 0.9516 0.5997 0.0609 0.103 Uiso 1 1 calc R U .
C12 C 1.0056(5) 0.6987(5) 0.02542(8) 0.0514(16) Uani 1 1 d . . .
H12A H 1.0324 0.7396 0.0362 0.062 Uiso 1 1 calc R U .
H12B H 1.0449 0.6645 0.0231 0.062 Uiso 1 1 calc R U .
Cl1 Cl 0.6667 0.3333 0.0833 0.0959(17) Uani 1 6 d DS TU P
O5 O 0.7640(6) 0.3333 0.0833 0.100(3) Uani 0.5 2 d DS TU P
O6 O 0.6667 0.3333 0.10204(12) 0.098(2) Uani 0.5 3 d DS TU P
O7 O 0.650(2) 0.3826(19) 0.0978(2) 0.101(3) Uani 0.25 1 d D U P
Cl2 Cl 1.0000 1.0000 -0.08982(7) 0.1160(16) Uani 1 3 d S T P
O3 O 1.0000 1.0000 -0.07234(19) 0.176(8) Uani 1 3 d S T P
O4 O 0.8998(7) 0.9556(9) -0.09628(16) 0.181(5) Uani 1 1 d . . .
O1W O 0.8140(10) 0.7235(12) -0.0771(3) 0.164(9) Uani 0.5 1 d . . P
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
O1 Mn1 O1 82.79(11) . 21_655
O1 Mn1 O1 97.21(11) . 3_675
O1 Mn1 O1 180.00(15) 21_655 3_675
O1 Mn1 O1 180.0 . 19_775
O1 Mn1 O1 97.21(11) 21_655 19_775
O1 Mn1 O1 82.79(11) 3_675 19_775
O1 Mn1 O1 82.79(11) . 20_565
O1 Mn1 O1 97.21(11) 21_655 20_565
O1 Mn1 O1 82.79(11) 3_675 20_565
O1 Mn1 O1 97.21(11) 19_775 20_565
O1 Mn1 O1 97.21(11) . 2_765
O1 Mn1 O1 82.79(11) 21_655 2_765
O1 Mn1 O1 97.21(11) 3_675 2_765
O1 Mn1 O1 82.79(11) 19_775 2_765
O1 Mn1 O1 180.00(15) 20_565 2_765
O2 Mn2 O2 170.57(12) 20_565 .
O2 Mn2 N3 103.26(18) 20_565 .
O2 Mn2 N3 74.35(17) . .
O2 Mn2 N2 91.89(17) 20_565 .
O2 Mn2 N2 97.52(17) . .
N3 Mn2 N2 108.47(18) . .
O2 Mn2 O1 103.98(15) 20_565 .
O2 Mn2 O1 78.13(14) . .
N3 Mn2 O1 152.48(16) . .
N2 Mn2 O1 74.49(16) . .
O2 Mn2 O1 78.85(14) 20_565 20_565
O2 Mn2 O1 92.58(15) . 20_565
N3 Mn2 O1 101.14(16) . 20_565
N2 Mn2 O1 150.29(15) . 20_565
O1 Mn2 O1 80.43(18) . 20_565
C1 O1 Mn1 127.6(3) . .
C1 O1 Mn2 113.3(3) . .
Mn1 O1 Mn2 98.37(13) . .
C1 O1 Mn2 117.2(3) . 21_655
Mn1 O1 Mn2 97.87(13) . 21_655
Mn2 O1 Mn2 96.99(13) . 21_655
C12 O2 Mn2 131.1(4) . 21_655
C12 O2 Mn2 122.4(4) . .
Mn2 O2 Mn2 105.99(16) 21_655 .
C3 N1 N2 111.5(5) . .
C3 N1 C1 129.6(5) . .
N2 N1 C1 118.2(4) . .
C5 N2 N1 105.9(5) . .
C5 N2 Mn2 139.7(4) . .
N1 N2 Mn2 113.6(3) . .
C8 N3 N4 104.9(5) . .
C8 N3 Mn2 140.9(4) . .
N4 N3 Mn2 113.6(4) . .
C10 N4 N3 111.2(5) . .
C10 N4 C12 129.5(5) . .
N3 N4 C12 119.3(4) . .
O1 C1 N1 110.4(4) . .
N1 C3 C4 106.4(5) . .
N1 C3 C2 122.6(6) . .
C4 C3 C2 131.0(6) . .
C3 C4 C5 107.2(5) . .
N2 C5 C4 108.9(6) . .
N2 C5 C6 121.1(6) . .
C4 C5 C6 129.9(6) . .
N3 C8 C9 110.9(6) . .
N3 C8 C7 120.3(6) . .
C9 C8 C7 128.8(6) . .
C10 C9 C8 106.1(6) . .
N4 C10 C9 106.9(5) . .
N4 C10 C11 121.6(6) . .
C9 C10 C11 131.6(6) . .
O2 C12 N4 109.8(5) . .
O6 Cl1 O6 180.0 16_544 .
O6 Cl1 O7 39.3(10) 16_544 16_544
O6 Cl1 O7 140.7(10) . 16_544
O6 Cl1 O7 39.3(10) 16_544 17_554
O6 Cl1 O7 140.7(10) . 17_554
O7 Cl1 O7 66.5(16) 16_544 17_554
O6 Cl1 O7 39.3(10) 16_544 18_654
O6 Cl1 O7 140.7(10) . 18_654
O7 Cl1 O7 66.5(16) 16_544 18_654
O7 Cl1 O7 66.5(16) 17_554 18_654
O6 Cl1 O7 140.7(10) 16_544 .
O6 Cl1 O7 39.3(10) . .
O7 Cl1 O7 160(2) 16_544 .
O7 Cl1 O7 128(2) 17_554 .
O7 Cl1 O7 104(2) 18_654 .
O6 Cl1 O7 140.7(10) 16_544 3_665
O6 Cl1 O7 39.3(10) . 3_665
O7 Cl1 O7 104(2) 16_544 3_665
O7 Cl1 O7 160(2) 17_554 3_665
O7 Cl1 O7 128(2) 18_654 3_665
O7 Cl1 O7 66.5(16) . 3_665
O6 Cl1 O7 140.7(10) 16_544 2_655
O6 Cl1 O7 39.3(10) . 2_655
O7 Cl1 O7 128(2) 16_544 2_655
O7 Cl1 O7 104(2) 17_554 2_655
O7 Cl1 O7 160(2) 18_654 2_655
O7 Cl1 O7 66.5(16) . 2_655
O7 Cl1 O7 66.5(16) 3_665 2_655
O7 Cl1 O5 52.1(10) 16_544 .
O7 Cl1 O5 116.0(11) 17_554 .
O7 Cl1 O5 100.1(12) 18_654 .
O7 Cl1 O5 116.0(11) . .
O7 Cl1 O5 52.1(10) 3_665 .
O7 Cl1 O5 100.1(12) 2_655 .
O7 Cl1 O5 100.1(12) 16_544 3_665
O7 Cl1 O5 52.1(10) 17_554 3_665
O7 Cl1 O5 116.0(11) 18_654 3_665
O7 Cl1 O5 100.1(12) . 3_665
O7 Cl1 O5 116.0(11) 3_665 3_665
O7 Cl1 O5 52.1(10) 2_655 3_665
O5 Cl1 O5 120.0 . 3_665
O7 Cl1 O5 116.0(11) 16_544 2_655
O7 Cl1 O5 100.1(12) 17_554 2_655
O7 Cl1 O5 52.1(10) 18_654 2_655
O7 Cl1 O5 52.1(10) . 2_655
O7 Cl1 O5 100.1(12) 3_665 2_655
O7 Cl1 O5 116.0(11) 2_655 2_655
O5 Cl1 O5 119.999(3) . 2_655
O5 Cl1 O5 120.000(2) 3_665 2_655
O7 O5 O7 123.3(14) 16_544 3_665
O7 O5 Cl1 61.7(7) 16_544 .
O7 O5 Cl1 61.7(7) 3_665 .
O7 O6 O7 109.4(9) 3_665 2_655
O7 O6 O7 109.4(9) 3_665 .
O7 O6 O7 109.4(9) 2_655 .
O7 O6 Cl1 70.5(9) 3_665 .
O7 O6 Cl1 70.5(9) 2_655 .
O7 O6 Cl1 70.4(9) . .
O6 O7 O5 133.3(15) . 2_655
O6 O7 Cl1 70.3(10) . .
O5 O7 Cl1 66.3(8) 2_655 .
O6 O7 O7 35.3(4) . 2_655
O5 O7 O7 120.2(8) 2_655 2_655
Cl1 O7 O7 56.8(8) . 2_655
O6 O7 O7 35.3(4) . 3_665
O5 O7 O7 103.0(18) 2_655 3_665
Cl1 O7 O7 56.8(8) . 3_665
O7 O7 O7 59.997(2) 2_655 3_665
O3 Cl2 O4 110.3(6) . .
O3 Cl2 O4 110.4(6) . 3_675
O4 Cl2 O4 108.6(6) . 3_675
O3 Cl2 O4 110.4(6) . 2_765
O4 Cl2 O4 108.6(6) . 2_765
O4 Cl2 O4 108.6(6) 3_675 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.201(3) .
Mn1 O1 2.201(3) 21_655
Mn1 O1 2.201(3) 3_675
Mn1 O1 2.201(3) 19_775
Mn1 O1 2.201(3) 20_565
Mn1 O1 2.201(3) 2_765
Mn2 O2 2.087(4) 20_565
Mn2 O2 2.141(4) .
Mn2 N3 2.199(5) .
Mn2 N2 2.225(5) .
Mn2 O1 2.246(4) .
Mn2 O1 2.263(4) 20_565
O1 C1 1.387(6) .
O1 Mn2 2.263(4) 21_655
O2 C12 1.344(7) .
O2 Mn2 2.087(4) 21_655
N1 C3 1.358(7) .
N1 N2 1.360(7) .
N1 C1 1.483(7) .
N2 C5 1.351(7) .
N3 C8 1.332(8) .
N3 N4 1.379(7) .
N4 C10 1.343(7) .
N4 C12 1.492(8) .
C2 C3 1.499(9) .
C3 C4 1.362(9) .
C4 C5 1.405(9) .
C5 C6 1.485(9) .
C7 C8 1.502(9) .
C8 C9 1.387(9) .
C9 C10 1.373(9) .
C10 C11 1.503(9) .
Cl1 O6 1.428(9) 16_544
Cl1 O6 1.428(9) .
Cl1 O7 1.430(10) 16_544
Cl1 O7 1.430(10) 17_554
Cl1 O7 1.430(10) 18_654
Cl1 O7 1.429(10) .
Cl1 O7 1.429(10) 3_665
Cl1 O7 1.429(10) 2_655
Cl1 O5 1.487(9) .
Cl1 O5 1.487(9) 3_665
Cl1 O5 1.487(9) 2_655
O5 O7 1.28(2) 16_544
O5 O7 1.28(2) 3_665
O6 O7 0.96(2) 3_665
O6 O7 0.96(2) 2_655
O6 O7 0.96(2) .
O7 O5 1.28(2) 2_655
O7 O7 1.57(3) 2_655
O7 O7 1.57(3) 3_665
Cl2 O3 1.334(15) .
Cl2 O4 1.418(9) .
Cl2 O4 1.418(9) 3_675
Cl2 O4 1.418(9) 2_765
O1W O1W 1.78(4) 11_564
