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#$Date: 2019-11-23 20:54:07 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/96/4349651.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_4349651
loop_
_publ_author_name
'Papazoi, Eleutheria'
'Douvali, Antigoni'
'Rapti, Sofia'
'Skliri, Euaggelia'
'Armatas, Gerasimos S.'
'Papaefstathiou, Giannis S.'
'Wang, Xin'
'Huang, Zhen-Feng'
'Kaziannis, Spyridon'
'Kosmidis, Constantine'
'Hatzidimitriou, Antonios G.'
'Lazarides, Theodore'
'Manos, Manolis J.'
_publ_section_title
;
 A microporous Mg2+ MOF with cation exchange properties in a
 single-crystal-to-single-crystal fashion
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              530
_journal_paper_doi               10.1039/C6QI00548A
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C16 H29 Mg2 N3 O20'
_chemical_formula_weight         632.04
_chemical_name_common            AEMOF-7
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.265(3)
_cell_length_b                   16.886(3)
_cell_length_c                   12.480(3)
_cell_measurement_reflns_used    17329
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.60
_cell_volume                     3216.9(12)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    Ortep
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17329
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_min         3.598
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.99319
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1264P)²+6.0123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1534
_reflns_number_total             1970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6qi00548a2.cif
_cod_data_source_block           AEMOF-7
_cod_original_cell_volume        3217.1(11)
_cod_database_code               4349651
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.0000 0.10898(9) 0.2500 0.0250(4) Uani 1 4 d S T P . .
Mg2 Mg 0.0000 0.0000 0.0000 0.0249(4) Uani 1 4 d S T P . .
O1 O 0.08434(15) 0.14692(12) 0.15395(17) 0.0537(7) Uani 1 1 d . . . . .
O2 O 0.09501(13) 0.08589(11) 0.00407(14) 0.0390(5) Uani 1 1 d . . . . .
O3 O 0.0000 -0.00075(14) 0.1623(2) 0.0410(7) Uani 1 2 d S T P . .
O4 O 0.0000 -0.1236(3) 0.2500 0.0555(11) Uani 1 4 d S T P . .
H4 H -0.0498 -0.1398 0.2386 0.083 Uiso 0.25 1 calc R U P . .
N2 N 0.0000 -0.0427(2) 0.2500 0.0318(9) Uani 1 4 d S T P . .
C1 C 0.1176(2) 0.13657(18) 0.0663(2) 0.0456(8) Uani 1 1 d . . . . .
C2 C 0.1889(2) 0.1927(2) 0.0307(3) 0.0573(10) Uani 1 1 d . . . . .
C3 C 0.2264(2) 0.1891(2) -0.0691(3) 0.0607(10) Uani 1 1 d . . . . .
C4 C 0.2111(2) 0.2567(2) 0.0976(3) 0.0616(10) Uani 1 1 d . . . . .
H4A H 0.1825 0.2624 0.1630 0.074 Uiso 1 1 calc R U . . .
O1W O 0.0000 0.3704(4) 0.7500 0.0741(15) Uani 1 4 d S T P . .
O2W O 0.2561(3) 0.4765(3) 0.7500 0.0749(11) Uani 1 2 d S T P . .
O3W O 0.1420(3) 0.5941(2) 0.7500 0.0676(10) Uani 1 2 d S T P . .
O4W O 0.0000 0.3042(3) 0.2500 0.0703(14) Uani 1 4 d S T P . .
O5W O 0.0000 0.5384(4) 0.7500 0.0802(17) Uani 1 4 d S T P . .
O6W O 0.1066(4) 0.4444(4) 0.9016(6) 0.0860(18) Uani 0.5 1 d . . P . .
N1B N 0.2116(3) 0.1201(3) -0.1342(3) 0.0414(11) Uani 0.5 1 d . . P A 2
H1BA H 0.2421 0.1128 -0.1913 0.050 Uiso 0.5 1 calc R U P A 2
H1BB H 0.1723 0.0862 -0.1161 0.050 Uiso 0.5 1 calc R U P A 2
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'
Mg Mg 0.0486 0.0363 '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 Mg1 O1 79.63(15) . 10_556
O1 Mg1 O1 86.89(17) . 12
O1 Mg1 O1 139.97(16) 10_556 12
O1 Mg1 O1 139.97(16) . 3
O1 Mg1 O1 86.89(17) 10_556 3
O1 Mg1 O1 79.63(15) 12 3
O1 Mg1 O3 128.34(10) . 10_556
O1 Mg1 O3 88.23(8) 10_556 10_556
O1 Mg1 O3 128.34(10) 12 10_556
O1 Mg1 O3 88.23(8) 3 10_556
O1 Mg1 O3 88.23(8) . .
O1 Mg1 O3 128.34(10) 10_556 .
O1 Mg1 O3 88.23(8) 12 .
O1 Mg1 O3 128.34(10) 3 .
O3 Mg1 O3 61.13(14) 10_556 .
O1 Mg1 N2 110.01(8) . .
O1 Mg1 N2 110.01(8) 10_556 .
O1 Mg1 N2 110.01(8) 12 .
O1 Mg1 N2 110.01(8) 3 .
O3 Mg1 N2 30.57(7) 10_556 .
O3 Mg1 N2 30.57(7) . .
O1 Mg1 Mg2 67.81(7) . .
O1 Mg1 Mg2 136.50(8) 10_556 .
O1 Mg1 Mg2 67.81(7) 12 .
O1 Mg1 Mg2 136.50(8) 3 .
O3 Mg1 Mg2 90.03(8) 10_556 .
O3 Mg1 Mg2 28.90(7) . .
N2 Mg1 Mg2 59.47(2) . .
O1 Mg1 Mg2 136.50(8) . 2
O1 Mg1 Mg2 67.81(7) 10_556 2
O1 Mg1 Mg2 136.50(8) 12 2
O1 Mg1 Mg2 67.81(7) 3 2
O3 Mg1 Mg2 28.90(7) 10_556 2
O3 Mg1 Mg2 90.03(8) . 2
N2 Mg1 Mg2 59.47(2) . 2
Mg2 Mg1 Mg2 118.93(4) . 2
O3 Mg2 O3 180.0 9 .
O3 Mg2 O2 91.17(7) 9 .
O3 Mg2 O2 88.83(7) . .
O3 Mg2 O2 88.83(7) 9 9
O3 Mg2 O2 91.17(7) . 9
O2 Mg2 O2 180.0 . 9
O3 Mg2 O2 91.17(7) 9 12
O3 Mg2 O2 88.83(7) . 12
O2 Mg2 O2 89.96(12) . 12
O2 Mg2 O2 90.04(12) 9 12
O3 Mg2 O2 88.83(7) 9 4
O3 Mg2 O2 91.17(7) . 4
O2 Mg2 O2 90.04(12) . 4
O2 Mg2 O2 89.96(12) 9 4
O2 Mg2 O2 180.00(9) 12 4
O3 Mg2 Mg1 30.89(7) 9 9
O3 Mg2 Mg1 149.11(7) . 9
O2 Mg2 Mg1 112.36(5) . 9
O2 Mg2 Mg1 67.64(5) 9 9
O2 Mg2 Mg1 112.36(5) 12 9
O2 Mg2 Mg1 67.64(5) 4 9
O3 Mg2 Mg1 149.11(7) 9 .
O3 Mg2 Mg1 30.89(7) . .
O2 Mg2 Mg1 67.64(5) . .
O2 Mg2 Mg1 112.36(5) 9 .
O2 Mg2 Mg1 67.64(5) 12 .
O2 Mg2 Mg1 112.36(5) 4 .
Mg1 Mg2 Mg1 180.0 9 .
C1 O1 Mg1 144.33(19) . .
C1 O2 Mg2 136.04(16) . .
N2 O3 Mg2 147.4(2) . .
N2 O3 Mg1 92.36(19) . .
Mg2 O3 Mg1 120.21(12) . .
N2 O4 H4 109.5 . .
O3 N2 O3 114.1(4) . 10_556
O3 N2 O4 122.93(18) . .
O3 N2 O4 122.93(18) 10_556 .
O3 N2 Mg1 57.07(18) . .
O3 N2 Mg1 57.07(18) 10_556 .
O4 N2 Mg1 180.0 . .
O2 C1 O1 124.1(2) . .
O2 C1 C2 117.5(2) . .
O1 C1 C2 118.3(2) . .
C3 C2 C4 118.3(3) . .
C3 C2 C1 122.6(2) . .
C4 C2 C1 118.7(3) . .
C4 C3 C2 119.8(3) 13 .
C4 C3 N1B 120.2(3) 13 .
C2 C3 N1B 119.0(3) . .
C3 C4 C2 121.7(3) 13 .
C3 C4 H4A 119.1 13 .
C2 C4 H4A 119.1 . .
C3 N1B H1BA 120.0 . .
C3 N1B H1BB 120.0 . .
H1BA N1B H1BB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.8721(19) .
Mg1 O1 1.8721(19) 10_556
Mg1 O1 1.8721(19) 12
Mg1 O1 1.8721(19) 3
Mg1 O3 2.152(3) 10_556
Mg1 O3 2.152(3) .
Mg1 N2 2.562(4) .
Mg1 Mg2 3.6223(10) .
Mg1 Mg2 3.6223(10) 2
Mg2 O3 2.026(2) 9
Mg2 O3 2.026(2) .
Mg2 O2 2.0517(17) .
Mg2 O2 2.0517(17) 9
Mg2 O2 2.0517(17) 12
Mg2 O2 2.0517(17) 4
Mg2 Mg1 3.6223(10) 9
O1 C1 1.219(3) .
O2 C1 1.206(3) .
O3 N2 1.304(3) .
O4 N2 1.366(6) .
O4 H4 0.8200 .
N2 O3 1.304(3) 10_556
C1 C2 1.511(3) .
C2 C3 1.371(4) .
C2 C4 1.407(4) .
C3 C4 1.369(4) 13
C3 N1B 1.438(5) .
C4 C3 1.369(4) 13
C4 H4A 0.9300 .
N1B H1BA 0.8600 .
N1B H1BB 0.8600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Mg1 O1 C1 147.4(4) 10_556 .
O1 Mg1 O1 C1 -70.5(5) 12 .
O1 Mg1 O1 C1 -140.3(5) 3 .
O3 Mg1 O1 C1 68.1(5) 10_556 .
O3 Mg1 O1 C1 17.9(4) . .
N2 Mg1 O1 C1 39.7(5) . .
Mg2 Mg1 O1 C1 -3.2(4) . .
Mg2 Mg1 O1 C1 106.0(4) 2 .
Mg2 O3 N2 O3 180.000(0) . 10_556
Mg1 O3 N2 O3 0.000(0) . 10_556
Mg2 O3 N2 O4 0.000(0) . .
Mg1 O3 N2 O4 180.000(0) . .
Mg2 O3 N2 Mg1 180.000(0) . .
Mg2 O2 C1 O1 2.2(6) . .
Mg2 O2 C1 C2 -175.0(2) . .
Mg1 O1 C1 O2 2.5(7) . .
Mg1 O1 C1 C2 179.6(3) . .
O2 C1 C2 C3 1.6(6) . .
O1 C1 C2 C3 -175.7(4) . .
O2 C1 C2 C4 174.3(4) . .
O1 C1 C2 C4 -3.0(6) . .
C4 C2 C3 C4 5.3(7) . 13
C1 C2 C3 C4 178.0(4) . 13
C4 C2 C3 N1B 173.7(4) . .
C1 C2 C3 N1B -13.5(7) . .
C3 C2 C4 C3 -5.4(8) . 13
C1 C2 C4 C3 -178.4(4) . 13
