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#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214613.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_7214613
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            'C50 H44 Mn3 N2 O20'
_chemical_formula_weight         1157.69
_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                 106.34
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.579
_cell_length_b                   21.701
_cell_length_c                   9.515
_cell_measurement_temperature    296(2)
_cell_volume                     5464.638
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15482
_diffrn_reflns_theta_full        27.27
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.758
_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    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         2.121
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1600P)²+4.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2986
_reflns_number_gt                2910
_reflns_number_total             5878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41801d.txt
_cod_data_source_block           xb5950_0m
_cod_original_cell_volume        5464.6
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214613
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 0.24615(4) 0.06681(5) 0.56499(11) 0.0319(3) Uani 1 1 d .
O1W O 0.3093(2) 0.0148(3) 0.4997(7) 0.0751(19) Uani 1 1 d .
H1WA H 0.3004 -0.0224 0.4788 0.113 Uiso 1 1 d R
H1WB H 0.3146 0.0323 0.4254 0.113 Uiso 1 1 d R
Mn2 Mn 0.2500 0.2500 0.5000 0.0362(4) Uani 1 2 d S
O4 O 0.68386(18) 0.2843(2) 1.0472(6) 0.0459(13) Uani 1 1 d .
O2 O 0.29775(18) 0.1612(2) 0.6036(5) 0.0416(13) Uani 1 1 d .
O1 O 0.30531(18) 0.0864(2) 0.7623(6) 0.0486(14) Uani 1 1 d .
C1 C 0.3216(3) 0.1353(4) 0.7225(8) 0.0380(17) Uani 1 1 d .
C2 C 0.3699(3) 0.1605(3) 0.8162(8) 0.0366(17) Uani 1 1 d .
C3 C 0.3955(3) 0.2065(4) 0.7663(8) 0.0454(19) Uani 1 1 d .
H3 H 0.3805 0.2255 0.6769 0.055 Uiso 1 1 calc R
C5 C 0.3920(3) 0.1339(4) 0.9492(9) 0.051(2) Uani 1 1 d .
H5 H 0.3750 0.1024 0.9819 0.061 Uiso 1 1 calc R
O8 O 0.27083(18) 0.4853(2) 0.8414(7) 0.0523(15) Uani 1 1 d .
O7 O 0.2869(2) 0.4387(3) 0.6539(6) 0.0695(19) Uani 1 1 d .
C21 C 0.3004(3) 0.4588(3) 0.7814(8) 0.0365(16) Uani 1 1 d .
C20 C 0.3539(2) 0.4491(3) 0.8641(7) 0.0331(16) Uani 1 1 d .
C19 C 0.3735(3) 0.4689(3) 1.0084(7) 0.0349(16) Uani 1 1 d .
H19 H 0.3522 0.4878 1.0557 0.042 Uiso 1 1 calc R
C17 C 0.3867(3) 0.4222(3) 0.7935(8) 0.0412(18) Uani 1 1 d .
H17 H 0.3745 0.4090 0.6970 0.049 Uiso 1 1 calc R
O5 O 0.68265(17) 0.3852(2) 1.0921(6) 0.0429(12) Uani 1 1 d .
O6 O 0.50632(18) 0.4300(2) 1.0844(7) 0.0606(18) Uani 1 1 d .
O9 O 0.2260(2) 0.2107(3) 0.2848(6) 0.0543(15) Uani 1 1 d .
O3 O 0.51476(18) 0.2090(2) 1.0689(7) 0.0560(16) Uani 1 1 d .
C11 C 0.6086(3) 0.3277(3) 1.0746(7) 0.0351(16) Uani 1 1 d .
C15 C 0.4553(3) 0.4340(3) 1.0110(9) 0.045(2) Uani 1 1 d .
C13 C 0.5814(2) 0.3801(3) 1.0786(8) 0.0381(17) Uani 1 1 d .
H13 H 0.5966 0.4186 1.0823 0.046 Uiso 1 1 calc R
C25 C 0.2360(4) 0.1448(5) -0.0520(10) 0.077(3) Uani 1 1 d .
H25A H 0.2648 0.1199 -0.0048 0.116 Uiso 1 1 calc R
H25B H 0.2458 0.1753 -0.1119 0.116 Uiso 1 1 calc R
H25C H 0.2100 0.1191 -0.1120 0.116 Uiso 1 1 calc R
C10 C 0.5851(3) 0.2702(3) 1.0689(7) 0.0362(16) Uani 1 1 d .
H10 H 0.6031 0.2342 1.0662 0.043 Uiso 1 1 calc R
C12 C 0.6628(2) 0.3327(3) 1.0698(7) 0.0304(15) Uani 1 1 d .
C8 C 0.5353(2) 0.2674(3) 1.0675(8) 0.0361(17) Uani 1 1 d .
C14 C 0.5312(3) 0.3754(4) 1.0770(8) 0.0406(18) Uani 1 1 d .
C7 C 0.4654(3) 0.1979(4) 0.9828(9) 0.046(2) Uani 1 1 d .
C18 C 0.4239(2) 0.4611(4) 1.0824(9) 0.0424(18) Uani 1 1 d .
H18 H 0.4363 0.4739 1.1792 0.051 Uiso 1 1 calc R
N1 N 0.2170(3) 0.1754(3) 0.0594(7) 0.0550(18) Uani 1 1 d .
C6 C 0.4398(3) 0.1528(4) 1.0386(9) 0.054(2) Uani 1 1 d .
H6 H 0.4537 0.1359 1.1309 0.065 Uiso 1 1 calc R
C23 C 0.2963(4) 0.1565(4) 0.2465(11) 0.062(2) Uani 1 1 d .
H23A H 0.3075 0.1555 0.3515 0.092 Uiso 1 1 calc R
H23B H 0.3189 0.1817 0.2107 0.092 Uiso 1 1 calc R
H23C H 0.2960 0.1155 0.2088 0.092 Uiso 1 1 calc R
C9 C 0.5079(3) 0.3185(4) 1.0728(9) 0.0449(19) Uani 1 1 d .
H9 H 0.4743 0.3157 1.0735 0.054 Uiso 1 1 calc R
C4 C 0.4441(3) 0.2249(4) 0.8500(9) 0.049(2) Uani 1 1 d .
H4 H 0.4616 0.2552 0.8151 0.059 Uiso 1 1 calc R
C16 C 0.4373(3) 0.4150(4) 0.8668(10) 0.050(2) Uani 1 1 d .
H16 H 0.4592 0.3975 0.8194 0.060 Uiso 1 1 calc R
C24 C 0.1654(4) 0.2003(4) 0.0094(10) 0.070(3) Uani 1 1 d .
H24A H 0.1578 0.2221 0.0883 0.105 Uiso 1 1 calc R
H24B H 0.1419 0.1671 -0.0220 0.105 Uiso 1 1 calc R
H24C H 0.1630 0.2281 -0.0709 0.105 Uiso 1 1 calc R
C22 C 0.2444(3) 0.1829(4) 0.1975(9) 0.0454(19) Uani 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
O7 Mn1 O8 107.3(3) 7_556 4_546
O7 Mn1 O5 90.3(2) 7_556 8_455
O8 Mn1 O5 94.1(2) 4_546 8_455
O7 Mn1 O1 156.5(2) 7_556 .
O8 Mn1 O1 90.1(2) 4_546 .
O5 Mn1 O1 104.3(2) 8_455 .
O7 Mn1 O1W 81.3(2) 7_556 .
O8 Mn1 O1W 88.7(2) 4_546 .
O5 Mn1 O1W 171.7(2) 8_455 .
O1 Mn1 O1W 83.5(2) . .
O7 Mn1 O2 106.0(2) 7_556 .
O8 Mn1 O2 146.0(2) 4_546 .
O5 Mn1 O2 92.08(18) 8_455 .
O1 Mn1 O2 56.08(18) . .
O1W Mn1 O2 89.9(2) . .
O4 Mn2 O4 180.00(11) 2_656 8_455
O4 Mn2 O9 90.6(2) 2_656 7_556
O4 Mn2 O9 89.4(2) 8_455 7_556
O4 Mn2 O9 89.4(2) 2_656 .
O4 Mn2 O9 90.6(2) 8_455 .
O9 Mn2 O9 180.0 7_556 .
O4 Mn2 O2 87.90(18) 2_656 .
O4 Mn2 O2 92.10(18) 8_455 .
O9 Mn2 O2 86.6(2) 7_556 .
O9 Mn2 O2 93.4(2) . .
O4 Mn2 O2 92.10(18) 2_656 7_556
O4 Mn2 O2 87.90(18) 8_455 7_556
O9 Mn2 O2 93.4(2) 7_556 7_556
O9 Mn2 O2 86.6(2) . 7_556
O2 Mn2 O2 180.0(3) . 7_556
C12 O4 Mn2 142.9(5) . 2_656
C1 O2 Mn2 144.5(5) . .
C1 O2 Mn1 84.2(4) . .
Mn2 O2 Mn1 112.44(19) . .
C1 O1 Mn1 98.8(5) . .
O1 C1 O2 120.3(6) . .
O1 C1 C2 118.0(7) . .
O2 C1 C2 121.7(7) . .
C5 C2 C3 119.1(6) . .
C5 C2 C1 119.3(7) . .
C3 C2 C1 121.3(7) . .
C2 C3 C4 120.4(7) . .
C2 C5 C6 122.0(7) . .
C21 O8 Mn1 146.2(5) . 4_556
C21 O7 Mn1 161.3(6) . 7_556
O7 C21 O8 123.2(7) . .
O7 C21 C20 116.8(7) . .
O8 C21 C20 120.0(7) . .
C19 C20 C17 118.5(6) . .
C19 C20 C21 122.2(6) . .
C17 C20 C21 119.2(7) . .
C18 C19 C20 121.4(6) . .
C16 C17 C20 120.2(7) . .
C12 O5 Mn1 139.6(5) . 8_556
C14 O6 C15 118.5(6) . .
C22 O9 Mn2 139.2(5) . .
C8 O3 C7 118.9(6) . .
C13 C11 C10 119.3(6) . .
C13 C11 C12 119.7(6) . .
C10 C11 C12 121.0(6) . .
C18 C15 C16 121.0(7) . .
C18 C15 O6 118.0(7) . .
C16 C15 O6 120.8(7) . .
C11 C13 C14 119.6(7) . .
C8 C10 C11 119.5(7) . .
O4 C12 O5 126.3(6) . .
O4 C12 C11 117.2(6) . .
O5 C12 C11 116.5(6) . .
C9 C8 C10 122.2(7) . .
C9 C8 O3 121.0(6) . .
C10 C8 O3 116.7(6) . .
O6 C14 C13 116.6(7) . .
O6 C14 C9 122.1(6) . .
C13 C14 C9 121.3(7) . .
C4 C7 C6 121.5(7) . .
C4 C7 O3 124.1(7) . .
C6 C7 O3 114.3(7) . .
C15 C18 C19 119.0(7) . .
C22 N1 C25 123.4(8) . .
C22 N1 C24 120.3(7) . .
C25 N1 C24 116.3(7) . .
C7 C6 C5 117.5(7) . .
C8 C9 C14 118.1(6) . .
C7 C4 C3 119.5(7) . .
C17 C16 C15 119.8(7) . .
O9 C22 N1 119.7(8) . .
O9 C22 C23 120.9(8) . .
N1 C22 C23 119.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 2.028(6) 7_556
Mn1 O8 2.091(5) 4_546
Mn1 O5 2.114(5) 8_455
Mn1 O1 2.155(5) .
Mn1 O1W 2.302(6) .
Mn1 O2 2.462(5) .
Mn2 O4 2.131(5) 2_656
Mn2 O4 2.131(5) 8_455
Mn2 O9 2.144(5) 7_556
Mn2 O9 2.144(5) .
Mn2 O2 2.385(5) .
Mn2 O2 2.385(5) 7_556
O4 C12 1.247(8) .
O4 Mn2 2.131(5) 2_656
O2 C1 1.269(9) .
O1 C1 1.253(9) .
C1 C2 1.483(9) .
C2 C5 1.369(10) .
C2 C3 1.381(10) .
C3 C4 1.413(10) .
C5 C6 1.415(10) .
O8 C21 1.260(9) .
O8 Mn1 2.091(5) 4_556
O7 C21 1.244(9) .
O7 Mn1 2.028(6) 7_556
C21 C20 1.478(9) .
C20 C19 1.394(9) .
C20 C17 1.398(10) .
C19 C18 1.380(9) .
C17 C16 1.382(10) .
O5 C12 1.257(8) .
O5 Mn1 2.114(5) 8_556
O6 C14 1.381(9) .
O6 C15 1.386(8) .
O9 C22 1.244(9) .
O3 C8 1.391(8) .
O3 C7 1.399(8) .
C11 C13 1.369(10) .
C11 C10 1.400(10) .
C11 C12 1.513(9) .
C15 C18 1.375(10) .
C15 C16 1.384(11) .
C13 C14 1.383(9) .
C25 N1 1.467(10) .
C10 C8 1.370(9) .
C8 C9 1.352(10) .
C14 C9 1.388(10) .
C7 C4 1.367(11) .
C7 C6 1.394(11) .
N1 C22 1.328(10) .
N1 C24 1.470(11) .
C23 C22 1.490(12) .
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 0.500 -0.013 415.9 176.3
2 0.500 1.000 0.068 415.9 176.3
