#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214614.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_7214614
loop_
_publ_author_name
'Huang, Wen-Huan'
'Luan, Xin-Jun'
'Zhou, Xiang'
'Chen, Jun'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 The influence of ligand configuration, solvent size and solvent polarity
 on the porous shape and void volume in a series of isomeric or isomorphic
 porous MOFs
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10389
_journal_paper_doi               10.1039/c3ce41801d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C208 H Mn12 N8 O80'
_chemical_formula_weight         4550.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.685(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   27.752(4)
_cell_length_b                   21.889(3)
_cell_length_c                   9.5237(13)
_cell_measurement_temperature    293(2)
_cell_volume                     5511.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15507
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.8362
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2245
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5807
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0616
_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)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                2839
_reflns_number_total             5807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41801d.txt
_cod_data_source_block           xb5707_0m
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.7500 0.2500 0.5000 0.0408(3) Uani 1 2 d S
Mn2 Mn 0.75478(2) 0.43248(3) 0.43578(8) 0.0395(2) Uani 1 1 d .
O1 O 0.81674(11) 0.38306(15) 0.4117(4) 0.0489(9) Uani 1 1 d .
O6 O 0.98343(11) 0.20818(15) 0.4357(4) 0.0645(11) Uani 1 1 d .
O3 O 0.99153(11) 0.42783(15) 0.4165(5) 0.0717(12) Uani 1 1 d .
O4 O 1.22601(11) 0.48796(14) 0.6553(4) 0.0566(10) Uani 1 1 d .
O8 O 1.19430(12) 0.08792(16) 0.7439(4) 0.0598(10) Uani 1 1 d .
O7 O 1.20253(12) 0.16207(15) 0.9053(4) 0.0508(9) Uani 1 1 d .
O1W O 0.69059(17) 0.4826(2) 0.5031(5) 0.0990(15) Uani 1 1 d D
H1WA H 0.7032 0.5074 0.5685 0.149 Uiso 1 1 calc RD
O9 O 0.71644(12) 0.21356(16) 0.2848(4) 0.0571(10) Uani 1 1 d .
O2 O 0.81355(11) 0.28200(14) 0.4396(4) 0.0475(9) Uani 1 1 d .
O5 O 1.21344(14) 0.44186(19) 0.8453(4) 0.0814(13) Uani 1 1 d .
N1 N 0.70607(18) 0.17972(19) 0.0517(5) 0.0576(12) Uani 1 1 d .
C8 C 1.04263(16) 0.4323(2) 0.4909(6) 0.0497(14) Uani 1 1 d .
C3 C 0.91677(16) 0.3779(2) 0.4212(5) 0.0451(13) Uani 1 1 d .
H3A H 0.9013 0.4158 0.4158 0.054 Uiso 1 1 calc R
C2 C 0.88968(15) 0.3255(2) 0.4253(5) 0.0344(11) Uani 1 1 d .
C15 C 1.03254(17) 0.1968(2) 0.5241(6) 0.0471(13) Uani 1 1 d .
C4 C 0.91257(16) 0.2693(2) 0.4338(5) 0.0411(12) Uani 1 1 d .
H4A H 0.8948 0.2339 0.4393 0.049 Uiso 1 1 calc R
C1 C 0.83532(16) 0.3307(2) 0.4262(5) 0.0358(11) Uani 1 1 d .
C21 C 1.17783(17) 0.1359(2) 0.7867(6) 0.0456(13) Uani 1 1 d .
C7 C 0.96681(16) 0.3743(2) 0.4251(6) 0.0463(13) Uani 1 1 d .
C20 C 1.12771(16) 0.1591(2) 0.6928(6) 0.0418(12) Uani 1 1 d .
C9 C 1.07242(16) 0.4615(2) 0.4187(6) 0.0491(13) Uani 1 1 d .
H9A H 1.0586 0.4751 0.3223 0.059 Uiso 1 1 calc R
C13 C 1.14351(17) 0.4507(2) 0.6363(5) 0.0386(11) Uani 1 1 d .
C14 C 1.19823(18) 0.4618(2) 0.7168(6) 0.0420(12) Uani 1 1 d .
C19 C 1.10366(17) 0.2076(2) 0.7378(5) 0.0452(13) Uani 1 1 d .
H19A H 1.1200 0.2282 0.8248 0.054 Uiso 1 1 calc R
C5 C 0.96246(17) 0.2661(2) 0.4340(5) 0.0453(13) Uani 1 1 d .
C10 C 1.12268(16) 0.4700(2) 0.4917(5) 0.0420(12) Uani 1 1 d .
H10A H 1.1432 0.4890 0.4437 0.050 Uiso 1 1 calc R
C17 C 1.10255(18) 0.1300(2) 0.5616(6) 0.0539(14) Uani 1 1 d .
H17A H 1.1177 0.0968 0.5310 0.065 Uiso 1 1 calc R
C6 C 0.98965(17) 0.3177(2) 0.4300(6) 0.0544(14) Uani 1 1 d .
H6A H 1.0231 0.3149 0.4306 0.065 Uiso 1 1 calc R
C11 C 1.06263(19) 0.4129(2) 0.6340(6) 0.0546(15) Uani 1 1 d .
H11A H 1.0419 0.3942 0.6818 0.066 Uiso 1 1 calc R
C18 C 1.05579(17) 0.2259(2) 0.6554(6) 0.0517(14) Uani 1 1 d .
H18A H 1.0395 0.2574 0.6881 0.062 Uiso 1 1 calc R
C22 C 0.73305(19) 0.1886(2) 0.1920(6) 0.0468(13) Uani 1 1 d .
C12 C 1.11259(18) 0.4208(2) 0.7059(6) 0.0475(13) Uani 1 1 d .
H12A H 1.1262 0.4064 0.8016 0.057 Uiso 1 1 calc R
C23 C 0.7851(2) 0.1642(3) 0.2166(7) 0.0720(18) Uani 1 1 d .
H23A H 0.7920 0.1311 0.2877 0.086 Uiso 1 1 calc R
H23B H 0.8101 0.1961 0.2524 0.086 Uiso 1 1 calc R
C24 C 0.7859(3) 0.1414(3) 0.0673(8) 0.093(2) Uani 1 1 d .
H24A H 0.8098 0.1648 0.0331 0.112 Uiso 1 1 calc R
H24B H 0.7957 0.0987 0.0730 0.112 Uiso 1 1 calc R
C25 C 0.7329(3) 0.1495(3) -0.0360(7) 0.081(2) Uani 1 1 d .
H25A H 0.7331 0.1743 -0.1203 0.097 Uiso 1 1 calc R
H25B H 0.7177 0.1102 -0.0708 0.097 Uiso 1 1 calc R
C26 C 0.6533(2) 0.1971(3) -0.0092(6) 0.0762(18) Uani 1 1 d .
H26A H 0.6421 0.2164 0.0659 0.114 Uiso 1 1 calc R
H26B H 0.6333 0.1613 -0.0440 0.114 Uiso 1 1 calc R
H26C H 0.6497 0.2249 -0.0895 0.114 Uiso 1 1 calc R
C16 C 1.05559(18) 0.1492(2) 0.4757(6) 0.0606(16) Uani 1 1 d .
H16A H 1.0397 0.1303 0.3861 0.073 Uiso 1 1 calc R
H1WB H 0.6586(13) 0.474(3) 0.511(7) 0.17(4) 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'
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
O9 Mn1 O9 180.000(2) 7_656 .
O9 Mn1 O2 88.89(13) 7_656 .
O9 Mn1 O2 91.11(13) . .
O9 Mn1 O2 91.11(13) 7_656 7_656
O9 Mn1 O2 88.89(13) . 7_656
O2 Mn1 O2 180.00(7) . 7_656
O9 Mn1 O7 84.68(13) 7_656 2_756
O9 Mn1 O7 95.32(13) . 2_756
O2 Mn1 O7 87.67(11) . 2_756
O2 Mn1 O7 92.33(11) 7_656 2_756
O9 Mn1 O7 95.32(13) 7_656 8_455
O9 Mn1 O7 84.68(13) . 8_455
O2 Mn1 O7 92.33(11) . 8_455
O2 Mn1 O7 87.67(11) 7_656 8_455
O7 Mn1 O7 180.00(18) 2_756 8_455
O5 Mn2 O4 105.00(16) 2_756 5_766
O5 Mn2 O1 92.85(14) 2_756 .
O4 Mn2 O1 93.63(12) 5_766 .
O5 Mn2 O8 153.87(14) 2_756 8_455
O4 Mn2 O8 93.02(14) 5_766 8_455
O1 Mn2 O8 104.91(13) . 8_455
O5 Mn2 O1W 78.40(16) 2_756 .
O4 Mn2 O1W 91.98(15) 5_766 .
O1 Mn2 O1W 170.60(16) . .
O8 Mn2 O1W 82.29(15) 8_455 .
O5 Mn2 O7 105.16(15) 2_756 8_455
O4 Mn2 O7 149.08(13) 5_766 8_455
O1 Mn2 O7 91.50(11) . 8_455
O8 Mn2 O7 56.26(12) 8_455 8_455
O1W Mn2 O7 87.53(13) . 8_455
C1 O1 Mn2 141.8(3) . .
C15 O6 C5 119.9(4) . .
C7 O3 C8 118.8(4) . .
C14 O4 Mn2 148.8(3) . 5_766
C21 O8 Mn2 99.6(3) . 8_556
C21 O7 Mn1 143.2(3) . 2_756
C21 O7 Mn2 82.3(3) . 8_556
Mn1 O7 Mn2 113.37(13) 2_756 8_556
Mn2 O1W H1WA 109.5 . .
Mn2 O1W H1WB 139(3) . .
H1WA O1W H1WB 105.1 . .
C22 O9 Mn1 134.5(3) . .
C1 O2 Mn1 140.5(3) . .
C14 O5 Mn2 164.7(4) . 2_756
C22 N1 C25 114.6(5) . .
C22 N1 C26 123.6(5) . .
C25 N1 C26 121.7(5) . .
C11 C8 C9 120.9(4) . .
C11 C8 O3 121.9(4) . .
C9 C8 O3 116.9(5) . .
C2 C3 C7 120.4(4) . .
C2 C3 H3A 119.8 . .
C7 C3 H3A 119.8 . .
C4 C2 C3 120.0(4) . .
C4 C2 C1 120.6(4) . .
C3 C2 C1 119.4(4) . .
C16 C15 C18 121.2(5) . .
C16 C15 O6 113.8(5) . .
C18 C15 O6 124.8(4) . .
C2 C4 C5 119.2(4) . .
C2 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
O1 C1 O2 126.8(4) . .
O1 C1 C2 116.6(4) . .
O2 C1 C2 116.6(4) . .
O8 C21 O7 120.9(5) . .
O8 C21 C20 116.9(5) . .
O7 C21 C20 122.1(5) . .
O3 C7 C3 117.8(4) . .
O3 C7 C6 122.2(4) . .
C3 C7 C6 119.8(4) . .
C17 C20 C19 118.1(4) . .
C17 C20 C21 120.3(5) . .
C19 C20 C21 121.5(5) . .
C10 C9 C8 118.8(5) . .
C10 C9 H9A 120.6 . .
C8 C9 H9A 120.6 . .
C10 C13 C12 118.9(4) . .
C10 C13 C14 120.7(4) . .
C12 C13 C14 120.5(4) . .
O4 C14 O5 123.5(5) . .
O4 C14 C13 120.8(5) . .
O5 C14 C13 115.7(5) . .
C18 C19 C20 121.0(5) . .
C18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C6 C5 C4 121.2(4) . .
C6 C5 O6 121.4(4) . .
C4 C5 O6 117.4(4) . .
C9 C10 C13 121.1(4) . .
C9 C10 H10A 119.5 . .
C13 C10 H10A 119.5 . .
C16 C17 C20 121.4(5) . .
C16 C17 H17A 119.3 . .
C20 C17 H17A 119.3 . .
C5 C6 C7 119.3(4) . .
C5 C6 H6A 120.4 . .
C7 C6 H6A 120.4 . .
C12 C11 C8 120.2(4) . .
C12 C11 H11A 119.9 . .
C8 C11 H11A 119.9 . .
C15 C18 C19 119.2(5) . .
C15 C18 H18A 120.4 . .
C19 C18 H18A 120.4 . .
O9 C22 N1 124.1(5) . .
O9 C22 C23 126.7(5) . .
N1 C22 C23 109.1(5) . .
C11 C12 C13 120.1(5) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C22 C23 C24 105.2(5) . .
C22 C23 H23A 110.7 . .
C24 C23 H23A 110.7 . .
C22 C23 H23B 110.7 . .
C24 C23 H23B 110.7 . .
H23A C23 H23B 108.8 . .
C25 C24 C23 106.5(5) . .
C25 C24 H24A 110.4 . .
C23 C24 H24A 110.4 . .
C25 C24 H24B 110.4 . .
C23 C24 H24B 110.4 . .
H24A C24 H24B 108.6 . .
N1 C25 C24 104.4(5) . .
N1 C25 H25A 110.9 . .
C24 C25 H25A 110.9 . .
N1 C25 H25B 110.9 . .
C24 C25 H25B 110.9 . .
H25A C25 H25B 108.9 . .
N1 C26 H26A 109.5 . .
N1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C15 C16 C17 119.0(5) . .
C15 C16 H16A 120.5 . .
C17 C16 H16A 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O9 2.131(3) 7_656
Mn1 O9 2.131(3) .
Mn1 O2 2.133(3) .
Mn1 O2 2.133(3) 7_656
Mn1 O7 2.352(3) 2_756
Mn1 O7 2.352(3) 8_455
Mn2 O5 2.013(4) 2_756
Mn2 O4 2.086(3) 5_766
Mn2 O1 2.102(3) .
Mn2 O8 2.120(3) 8_455
Mn2 O1W 2.341(4) .
Mn2 O7 2.493(3) 8_455
O1 C1 1.246(5) .
O6 C15 1.390(5) .
O6 C5 1.394(5) .
O3 C7 1.373(5) .
O3 C8 1.383(5) .
O4 C14 1.240(5) .
O4 Mn2 2.086(3) 5_766
O8 C21 1.261(5) .
O8 Mn2 2.120(3) 8_556
O7 C21 1.267(6) .
O7 Mn1 2.352(3) 2_756
O7 Mn2 2.493(3) 8_556
O1W H1WA 0.8200 .
O1W H1WB 0.931(19) .
O9 C22 1.241(5) .
O2 C1 1.252(5) .
O5 C14 1.246(6) .
O5 Mn2 2.013(4) 2_756
N1 C22 1.333(6) .
N1 C25 1.439(6) .
N1 C26 1.452(6) .
C8 C11 1.374(7) .
C8 C9 1.382(6) .
C3 C2 1.377(6) .
C3 C7 1.380(5) .
C3 H3A 0.9300 .
C2 C4 1.376(6) .
C2 C1 1.516(6) .
C15 C16 1.373(6) .
C15 C18 1.376(7) .
C4 C5 1.386(6) .
C4 H4A 0.9300 .
C21 C20 1.496(6) .
C7 C6 1.386(6) .
C20 C17 1.388(6) .
C20 C19 1.389(6) .
C9 C10 1.369(6) .
C9 H9A 0.9300 .
C13 C10 1.387(6) .
C13 C12 1.395(6) .
C13 C14 1.499(6) .
C19 C18 1.381(6) .
C19 H19A 0.9300 .
C5 C6 1.365(6) .
C10 H10A 0.9300 .
C17 C16 1.377(6) .
C17 H17A 0.9300 .
C6 H6A 0.9300 .
C11 C12 1.358(6) .
C11 H11A 0.9300 .
C18 H18A 0.9300 .
C22 C23 1.489(7) .
C12 H12A 0.9300 .
C23 C24 1.514(7) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.511(8) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C16 H16A 0.9300 .
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 0.000 0.000 -0.019 458.3 167.6
2 0.500 0.500 0.072 458.3 167.6
3 0.000 0.324 0.250 6.9 0.5
4 0.500 0.824 0.250 6.9 0.5
5 0.000 0.676 0.750 6.9 1.1
6 0.500 0.176 0.750 6.9 1.1
