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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/7/21/46/7214609.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_7214609
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            'C84 H76 Mn6 O48'
_chemical_formula_weight         2183.09
_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                 102.71
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.579
_cell_length_b                   9.446
_cell_length_c                   27.370
_cell_measurement_temperature    296(2)
_cell_volume                     4181.255
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10324
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.990
_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    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0500
_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)+(0.0950P)²+0.1742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                2746
_reflns_number_total             3733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41801d.txt
_cod_data_source_block           xb5544_0m
_cod_original_cell_volume        4181.2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214609
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
C1 C 0.2700(3) 0.6440(5) -0.16788(16) 0.0252(10) Uani 1 1 d .
C2 C 0.3125(3) 0.6284(4) -0.11283(15) 0.0232(9) Uani 1 1 d .
C3 C 0.2901(3) 0.5198(5) -0.08477(15) 0.0263(10) Uani 1 1 d .
H3 H 0.2494 0.4557 -0.0995 0.032 Uiso 1 1 calc R
C4 C 0.3282(3) 0.5069(5) -0.03506(16) 0.0274(10) Uani 1 1 d .
C5 C 0.3899(3) 0.6003(5) -0.01226(16) 0.0315(11) Uani 1 1 d .
H5 H 0.4166 0.5893 0.0211 0.038 Uiso 1 1 calc R
C6 C 0.3726(3) 0.7243(5) -0.09048(16) 0.0302(11) Uani 1 1 d .
H6 H 0.3874 0.7985 -0.1090 0.036 Uiso 1 1 calc R
C7 C 0.4102(3) 0.7094(5) -0.04059(16) 0.0310(11) Uani 1 1 d .
C8 C 0.4877(3) 0.8397(5) 0.02853(15) 0.0336(11) Uani 1 1 d .
H2WA H 0.5235 1.3996 0.1681 0.040 Uiso 1 1 d RD
H1WA H 0.1335 0.8374 -0.3156 0.041 Uiso 1 1 d RD
H4WA H 0.4504 0.6606 0.2105 0.051 Uiso 1 1 d RD
H3WA H 0.5474 0.5769 0.1255 0.040 Uiso 1 1 d RD
H3WB H 0.4869 0.6743 0.1356 0.040 Uiso 1 1 d RD
H4WB H 0.4363 0.6964 0.2435 0.050 Uiso 1 1 d RD
C9 C 0.5698(3) 0.8448(5) 0.05408(18) 0.0368(12) Uani 1 1 d .
H9 H 0.6116 0.8158 0.0385 0.044 Uiso 1 1 calc R
C10 C 0.5888(3) 0.8934(5) 0.10291(17) 0.0300(11) Uani 1 1 d .
H10 H 0.6438 0.8978 0.1201 0.036 Uiso 1 1 calc R
C11 C 0.4256(3) 0.8797(5) 0.05183(18) 0.0366(12) Uani 1 1 d .
H11 H 0.3706 0.8751 0.0346 0.044 Uiso 1 1 calc R
C12 C 0.4448(3) 0.9264(5) 0.10028(17) 0.0311(11) Uani 1 1 d .
H12 H 0.4026 0.9523 0.1159 0.037 Uiso 1 1 calc R
C13 C 0.5272(3) 0.9357(4) 0.12667(15) 0.0243(10) Uani 1 1 d .
C14 C 0.5492(3) 0.9968(5) 0.17851(16) 0.0266(10) Uani 1 1 d .
C15 C 0.3177(3) 0.3977(5) 0.04282(16) 0.0305(11) Uani 1 1 d .
C16 C 0.3548(3) 0.2825(5) 0.06841(18) 0.0352(12) Uani 1 1 d .
H16 H 0.3762 0.2106 0.0517 0.042 Uiso 1 1 calc R
C17 C 0.3603(3) 0.2741(5) 0.11915(16) 0.0277(10) Uani 1 1 d .
H17 H 0.3849 0.1952 0.1366 0.033 Uiso 1 1 calc R
C18 C 0.2875(3) 0.5070(5) 0.06700(17) 0.0334(11) Uani 1 1 d .
H18 H 0.2627 0.5853 0.0492 0.040 Uiso 1 1 calc R
C19 C 0.2950(3) 0.4982(5) 0.11844(16) 0.0287(10) Uani 1 1 d .
H19 H 0.2761 0.5722 0.1354 0.034 Uiso 1 1 calc R
C20 C 0.3301(3) 0.3802(4) 0.14480(16) 0.0231(9) Uani 1 1 d .
C21 C 0.3332(3) 0.3655(5) 0.19945(16) 0.0236(10) Uani 1 1 d .
Mn1 Mn 0.28101(4) 0.90241(7) -0.25008(2) 0.0217(2) Uani 1 1 d .
Mn2 Mn 0.5000 1.21615(10) 0.2500 0.0255(3) Uani 1 2 d S
O1 O 0.2852(2) 0.7558(3) -0.18898(11) 0.0370(8) Uani 1 1 d .
O2 O 0.2243(2) 0.5463(3) -0.18780(11) 0.0325(8) Uani 1 1 d .
O3 O 0.4741(2) 0.8032(4) -0.02146(12) 0.0483(10) Uani 1 1 d .
O4 O 0.4954(2) 1.0631(4) 0.19375(13) 0.0545(11) Uani 1 1 d .
O5 O 0.6221(2) 0.9779(3) 0.20359(11) 0.0322(8) Uani 1 1 d .
O6 O 0.3045(2) 0.3941(3) -0.00934(11) 0.0426(10) Uani 1 1 d .
O7 O 0.36243(18) 0.2470(3) 0.22028(10) 0.0241(7) Uani 1 1 d .
O8 O 0.3097(2) 0.4629(3) 0.22285(12) 0.0359(8) Uani 1 1 d .
O1W O 0.1707(2) 0.8012(4) -0.29426(15) 0.0502(10) Uani 1 1 d D
H1WB H 0.1738 0.7153 -0.2898 0.075 Uiso 1 1 calc RD
O2W O 0.5305(4) 1.3755(8) 0.1997(2) 0.129(3) Uani 1 1 d D
H2WB H 0.5585 1.4380 0.2161 0.193 Uiso 1 1 calc RD
O3W O 0.5070(5) 0.5893(7) 0.1396(4) 0.068(3) Uani 0.50 1 d PD
O4W O 0.4270(4) 0.7429(6) 0.2096(2) 0.1067(19) Uani 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'
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
O2 C1 O1 126.0(4) . .
O2 C1 C2 117.9(4) . .
O1 C1 C2 116.1(4) . .
C3 C2 C6 119.7(4) . .
C3 C2 C1 120.0(4) . .
C6 C2 C1 120.3(4) . .
C4 C3 C2 119.7(4) . .
C3 C4 O6 116.9(4) . .
C3 C4 C5 121.4(4) . .
O6 C4 C5 121.7(4) . .
C7 C5 C4 118.0(4) . .
C7 C6 C2 119.7(4) . .
C5 C7 C6 121.5(4) . .
C5 C7 O3 121.7(4) . .
C6 C7 O3 116.6(4) . .
C11 C8 O3 123.5(4) . .
C11 C8 C9 120.5(4) . .
O3 C8 C9 115.8(4) . .
C10 C9 C8 119.3(4) . .
C9 C10 C13 121.0(4) . .
C12 C11 C8 119.9(4) . .
C11 C12 C13 120.9(4) . .
C10 C13 C12 118.4(4) . .
C10 C13 C14 120.3(4) . .
C12 C13 C14 121.2(4) . .
O4 C14 O5 124.3(4) . .
O4 C14 C13 118.1(4) . .
O5 C14 C13 117.6(4) . .
C16 C15 C18 121.4(4) . .
C16 C15 O6 117.2(4) . .
C18 C15 O6 121.1(4) . .
C15 C16 C17 119.1(4) . .
C16 C17 C20 121.5(4) . .
C15 C18 C19 118.8(4) . .
C20 C19 C18 120.7(4) . .
C17 C20 C19 118.5(4) . .
C17 C20 C21 120.4(4) . .
C19 C20 C21 121.0(4) . .
O8 C21 O7 123.0(4) . .
O8 C21 C20 120.4(4) . .
O7 C21 C20 116.6(4) . .
O5 Mn1 O1 89.21(13) 5_675 .
O5 Mn1 O2 91.75(12) 5_675 4_554
O1 Mn1 O2 178.97(13) . 4_554
O5 Mn1 O1W 172.09(14) 5_675 .
O1 Mn1 O1W 91.64(14) . .
O2 Mn1 O1W 87.45(13) 4_554 .
O5 Mn1 O8 88.44(13) 5_675 7_565
O1 Mn1 O8 90.94(12) . 7_565
O2 Mn1 O8 89.43(12) 4_554 7_565
O1W Mn1 O8 83.68(15) . 7_565
O5 Mn1 O7 96.64(12) 5_675 6_565
O1 Mn1 O7 87.53(12) . 6_565
O2 Mn1 O7 92.01(12) 4_554 6_565
O1W Mn1 O7 91.26(13) . 6_565
O8 Mn1 O7 174.67(12) 7_565 6_565
O4 Mn2 O4 93.0(2) . 2_655
O4 Mn2 O2W 164.72(18) . 2_655
O4 Mn2 O2W 89.3(2) 2_655 2_655
O4 Mn2 O2W 89.3(2) . .
O4 Mn2 O2W 164.72(18) 2_655 .
O2W Mn2 O2W 92.4(5) 2_655 .
O4 Mn2 O7 87.35(12) . 1_565
O4 Mn2 O7 102.89(13) 2_655 1_565
O2W Mn2 O7 77.42(16) 2_655 1_565
O2W Mn2 O7 92.29(18) . 1_565
O4 Mn2 O7 102.89(13) . 2_665
O4 Mn2 O7 87.35(12) 2_655 2_665
O2W Mn2 O7 92.29(18) 2_655 2_665
O2W Mn2 O7 77.42(16) . 2_665
O7 Mn2 O7 165.24(15) 1_565 2_665
C1 O1 Mn1 156.9(3) . .
C1 O2 Mn1 136.7(3) . 4_544
C8 O3 C7 118.4(3) . .
C14 O4 Mn2 133.1(3) . .
C14 O5 Mn1 138.7(3) . 5_675
C4 O6 C15 120.3(3) . .
C21 O7 Mn1 120.5(3) . 6_566
C21 O7 Mn2 121.1(3) . 1_545
Mn1 O7 Mn2 115.54(12) 6_566 1_545
C21 O8 Mn1 156.5(3) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.241(5) .
C1 O1 1.256(5) .
C1 C2 1.524(6) .
C2 C3 1.380(6) .
C2 C6 1.385(6) .
C3 C4 1.373(6) .
C4 O6 1.381(5) .
C4 C5 1.390(6) .
C5 C7 1.375(6) .
C6 C7 1.378(6) .
C7 O3 1.393(5) .
C8 C11 1.378(7) .
C8 O3 1.381(5) .
C8 C9 1.388(7) .
C9 C10 1.382(6) .
C10 C13 1.386(6) .
C11 C12 1.367(6) .
C12 C13 1.400(6) .
C13 C14 1.500(6) .
C14 O4 1.235(6) .
C14 O5 1.265(5) .
C15 C16 1.366(6) .
C15 C18 1.378(7) .
C15 O6 1.396(5) .
C16 C17 1.374(6) .
C17 C20 1.379(6) .
C18 C19 1.389(6) .
C19 C20 1.384(6) .
C20 C21 1.492(6) .
C21 O8 1.232(5) .
C21 O7 1.301(5) .
Mn1 O5 2.140(3) 5_675
Mn1 O1 2.160(3) .
Mn1 O2 2.164(3) 4_554
Mn1 O1W 2.179(3) .
Mn1 O8 2.221(3) 7_565
Mn1 O7 2.226(3) 6_565
Mn2 O4 2.101(3) .
Mn2 O4 2.101(3) 2_655
Mn2 O2W 2.175(4) 2_655
Mn2 O2W 2.175(4) .
Mn2 O7 2.265(3) 1_565
Mn2 O7 2.265(3) 2_665
O2 Mn1 2.164(3) 4_544
O5 Mn1 2.140(3) 5_675
O7 Mn1 2.226(3) 6_566
O7 Mn2 2.265(3) 1_545
O8 Mn1 2.221(3) 7_565
