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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/7/21/46/7214608.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_7214608
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            'C42 H34 Mn O20'
_chemical_formula_weight         913.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.150(2)
_cell_angle_beta                 98.890(2)
_cell_angle_gamma                99.218(2)
_cell_formula_units_Z            1
_cell_length_a                   5.8403(7)
_cell_length_b                   13.6345(15)
_cell_length_c                   13.9084(16)
_cell_measurement_temperature    296(2)
_cell_volume                     1006.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5154
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.415
_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    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             471
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3535
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+0.4966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                2257
_reflns_number_total             3535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41801d.txt
_cod_data_source_block           xb5677_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.7640(7) 0.3464(3) 0.8763(3) 0.0354(10) Uani 1 1 d .
C2 C 0.7753(7) 0.2688(3) 0.7734(3) 0.0357(10) Uani 1 1 d .
C3 C 0.6107(8) 0.2549(3) 0.6842(3) 0.0394(10) Uani 1 1 d .
H3 H 0.4963 0.2954 0.6874 0.047 Uiso 1 1 calc R
C4 C 0.6190(8) 0.1808(3) 0.5913(3) 0.0405(10) Uani 1 1 d .
C5 C 0.7792(8) 0.1153(3) 0.5831(3) 0.0423(11) Uani 1 1 d .
H5 H 0.7773 0.0631 0.5199 0.051 Uiso 1 1 calc R
C6 C 0.9423(8) 0.1311(3) 0.6735(3) 0.0380(10) Uani 1 1 d .
C7 C 0.9454(8) 0.2073(3) 0.7677(3) 0.0398(10) Uani 1 1 d .
H7 H 1.0594 0.2176 0.8268 0.048 Uiso 1 1 calc R
C8 C 0.4641(8) 0.2456(3) 0.4625(3) 0.0394(10) Uani 1 1 d .
C9 C 0.6740(8) 0.3166(4) 0.4774(3) 0.0481(12) Uani 1 1 d .
H9 H 0.8115 0.3163 0.5210 0.058 Uiso 1 1 calc R
C10 C 0.6777(8) 0.3882(4) 0.4267(4) 0.0482(12) Uani 1 1 d .
H10 H 0.8205 0.4347 0.4348 0.058 Uiso 1 1 calc R
C11 C 0.2573(8) 0.2499(4) 0.4023(3) 0.0468(11) Uani 1 1 d .
H11 H 0.1146 0.2039 0.3954 0.056 Uiso 1 1 calc R
C12 C 0.2616(8) 0.3222(4) 0.3525(3) 0.0467(12) Uani 1 1 d .
H12 H 0.1223 0.3241 0.3111 0.056 Uiso 1 1 calc R
C13 C 0.4740(8) 0.3925(4) 0.3639(3) 0.0440(11) Uani 1 1 d .
C14 C 0.4930(10) 0.4670(4) 0.3067(3) 0.0485(12) Uani 1 1 d .
C15 C 1.1552(7) 0.0159(3) 0.7317(3) 0.0374(10) Uani 1 1 d .
C16 C 1.0155(8) 0.0046(4) 0.8004(3) 0.0447(11) Uani 1 1 d .
H16 H 0.8868 0.0368 0.8061 0.054 Uiso 1 1 calc R
C17 C 1.0688(8) -0.0547(4) 0.8602(3) 0.0463(11) Uani 1 1 d .
H17 H 0.9755 -0.0618 0.9070 0.056 Uiso 1 1 calc R
C18 C 1.3481(8) -0.0317(4) 0.7227(3) 0.0448(11) Uani 1 1 d .
H18 H 1.4435 -0.0228 0.6771 0.054 Uiso 1 1 calc R
C19 C 1.3959(8) -0.0919(4) 0.7819(4) 0.0473(12) Uani 1 1 d .
H19 H 1.5226 -0.1253 0.7749 0.057 Uiso 1 1 calc R
C20 C 1.2587(8) -0.1042(4) 0.8525(3) 0.0432(11) Uani 1 1 d .
C21 C 1.3117(9) -0.1725(4) 0.9118(4) 0.0510(12) Uani 1 1 d .
H1WB H 0.8825 0.4650 1.1119 0.13(3) Uiso 1 1 d RD
Mn1 Mn 0.5000 0.5000 1.0000 0.0404(3) Uani 1 2 d S
O1 O 0.6626(5) 0.4217(2) 0.8759(2) 0.0443(8) Uani 1 1 d .
O2 O 0.8516(5) 0.3343(2) 0.9594(2) 0.0422(7) Uani 1 1 d .
O3 O 0.4479(5) 0.1642(2) 0.5016(2) 0.0471(8) Uani 1 1 d .
O4 O 0.6798(7) 0.5240(3) 0.3106(3) 0.0660(10) Uani 1 1 d .
O5 O 0.2873(6) 0.4650(3) 0.2503(3) 0.0602(9) Uani 1 1 d .
H5A H 0.3060 0.5107 0.2241 0.090 Uiso 1 1 calc R
O6 O 1.1112(5) 0.0682(2) 0.6628(2) 0.0440(8) Uani 1 1 d .
O7 O 1.4573(8) -0.2259(4) 0.8983(3) 0.0885(15) Uani 1 1 d .
O8 O 1.1838(7) -0.1682(3) 0.9836(3) 0.0699(11) Uani 1 1 d .
H8 H 1.2011 -0.2150 1.0072 0.105 Uiso 1 1 calc R
O1W O 0.7986(5) 0.5122(3) 1.1214(2) 0.0485(8) Uani 1 1 d D
H1WA H 0.7552 0.5208 1.1763 0.073 Uiso 1 1 calc RD
O2W O 0.3398(5) 0.3457(2) 1.0041(3) 0.0510(8) Uani 1 1 d D
H2WA H 0.2011 0.3439 1.0087 0.077 Uiso 1 1 calc RD
H2WB H 0.4005 0.2951 1.0459 0.14(3) Uiso 1 1 d RD
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'
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
O2 C1 O1 122.6(4) . .
O2 C1 C2 119.7(3) . .
O1 C1 C2 117.7(3) . .
C3 C2 C7 120.0(4) . .
C3 C2 C1 120.0(3) . .
C7 C2 C1 120.0(4) . .
C4 C3 C2 119.0(4) . .
C3 C4 C5 122.7(4) . .
C3 C4 O3 119.1(4) . .
C5 C4 O3 118.0(4) . .
C6 C5 C4 117.0(4) . .
C7 C6 C5 122.1(4) . .
C7 C6 O6 121.6(4) . .
C5 C6 O6 116.3(4) . .
C6 C7 C2 119.1(4) . .
C9 C8 C11 120.5(4) . .
C9 C8 O3 123.2(4) . .
C11 C8 O3 116.3(4) . .
C8 C9 C10 119.0(4) . .
C9 C10 C13 121.6(4) . .
C12 C11 C8 120.2(4) . .
C11 C12 C13 120.2(4) . .
C10 C13 C12 118.4(4) . .
C10 C13 C14 118.9(4) . .
C12 C13 C14 122.6(4) . .
O4 C14 O5 123.0(4) . .
O4 C14 C13 123.5(4) . .
O5 C14 C13 113.5(4) . .
C16 C15 O6 124.5(4) . .
C16 C15 C18 120.8(4) . .
O6 C15 C18 114.6(4) . .
C17 C16 C15 119.1(4) . .
C16 C17 C20 121.6(4) . .
C19 C18 C15 119.1(4) . .
C18 C19 C20 121.4(4) . .
C17 C20 C19 118.0(4) . .
C17 C20 C21 122.5(4) . .
C19 C20 C21 119.4(4) . .
O7 C21 O8 123.1(4) . .
O7 C21 C20 124.0(4) . .
O8 C21 C20 112.9(4) . .
O1 Mn1 O1 180.00(11) . 2_667
O1 Mn1 O1W 93.18(11) . .
O1 Mn1 O1W 86.82(11) 2_667 .
O1 Mn1 O1W 86.82(11) . 2_667
O1 Mn1 O1W 93.18(11) 2_667 2_667
O1W Mn1 O1W 180.000(1) . 2_667
O1 Mn1 O2W 90.13(12) . .
O1 Mn1 O2W 89.87(12) 2_667 .
O1W Mn1 O2W 88.56(12) . .
O1W Mn1 O2W 91.44(12) 2_667 .
O1 Mn1 O2W 89.87(12) . 2_667
O1 Mn1 O2W 90.13(12) 2_667 2_667
O1W Mn1 O2W 91.44(12) . 2_667
O1W Mn1 O2W 88.56(12) 2_667 2_667
O2W Mn1 O2W 180.000(1) . 2_667
C1 O1 Mn1 122.9(3) . .
C8 O3 C4 116.4(3) . .
C15 O6 C6 119.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.262(4) .
C1 O1 1.267(5) .
C1 C2 1.494(6) .
C2 C3 1.385(6) .
C2 C7 1.394(5) .
C3 C4 1.368(6) .
C4 C5 1.386(6) .
C4 O3 1.402(5) .
C5 C6 1.385(6) .
C6 C7 1.375(6) .
C6 O6 1.401(5) .
C8 C9 1.376(6) .
C8 C11 1.380(6) .
C8 O3 1.383(5) .
C9 C10 1.379(6) .
C10 C13 1.384(6) .
C11 C12 1.378(6) .
C12 C13 1.393(6) .
C13 C14 1.482(6) .
C14 O4 1.217(6) .
C14 O5 1.321(5) .
C15 C16 1.378(6) .
C15 O6 1.388(5) .
C15 C18 1.390(6) .
C16 C17 1.373(6) .
C17 C20 1.388(6) .
C18 C19 1.370(6) .
C19 C20 1.394(6) .
C20 C21 1.470(6) .
C21 O7 1.203(5) .
C21 O8 1.328(5) .
Mn1 O1 2.155(3) .
Mn1 O1 2.155(3) 2_667
Mn1 O1W 2.176(3) .
Mn1 O1W 2.176(3) 2_667
Mn1 O2W 2.184(3) .
Mn1 O2W 2.184(3) 2_667
