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#$Date: 2016-10-22 09:08:16 +0300 (Sat, 22 Oct 2016) $
#$Revision: 187504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/68/7226875.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_7226875
loop_
_publ_author_name
'Xu, Jin'
'Yu, Yang'
'Li, Guanghua'
'Wang, Shanshan'
'Liu, Yongxin'
'Liu, Dan'
'Wang, Cheng'
_publ_section_title
;
 A Porous Magnesium Metal--Organic Framework Showing Selective Adsorption
 and Separation of Nitrile Guest Molecules
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA16784E
_journal_year                    2016
_chemical_formula_moiety         'C26 H16 N2 Mg2 O10,2(C2H3N)'
_chemical_formula_sum            'C30 H22 Mg2 N4 O10'
_chemical_formula_weight         647.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-31 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.8700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7513(15)
_cell_length_b                   18.1923(17)
_cell_length_c                   12.0258(11)
_cell_measurement_reflns_used    2890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      3.02
_cell_volume                     3042.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7575
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.111
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_min         1.843
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       stick
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0516
_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)+(0.0787P)²+3.2889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1999
_reflns_number_total             2706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra16784e2.cif
_cod_data_source_block           b
_cod_database_code               7226875
_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.
;
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mg1 Mg 0.0000 0.30208(6) 0.2500 0.0203(3) Uani 1 2 d S T P
Mg2 Mg 0.2500 0.2500 0.5000 0.0195(3) Uani 1 2 d S . P
O5 O 0.09866(13) 0.22254(10) 0.39026(19) 0.0254(5) Uani 1 1 d . . .
O2 O 0.08245(13) 0.29668(10) 0.17330(19) 0.0253(5) Uani 1 1 d . . .
O4 O 0.08488(13) 0.38069(10) 0.3801(2) 0.0286(5) Uani 1 1 d . . .
O3 O 0.22311(13) 0.34549(10) 0.56649(19) 0.0256(5) Uani 1 1 d . . .
O1 O 0.23549(13) 0.31127(10) 0.34432(19) 0.0257(5) Uani 1 1 d . . .
N1 N 0.07141(16) 0.16102(12) 0.4213(2) 0.0244(6) Uani 1 1 d . . .
C12 C 0.0661(2) 0.03208(16) 0.4237(3) 0.0299(7) Uani 1 1 d . . .
C13 C 0.0941(2) 0.09610(16) 0.3944(3) 0.0281(7) Uani 1 1 d . . .
C8 C 0.1569(2) 0.39160(15) 0.4962(3) 0.0239(6) Uani 1 1 d . . .
C11 C 0.0152(2) 0.03412(15) 0.4834(3) 0.0279(7) Uani 1 1 d . . .
C5 C 0.1636(2) 0.46572(14) 0.5557(3) 0.0252(6) Uani 1 1 d . . .
C7 C 0.1619(2) 0.32974(15) 0.2330(3) 0.0244(6) Uani 1 1 d . . .
C2 C 0.1667(2) 0.39864(15) 0.1674(3) 0.0256(6) Uani 1 1 d . . .
C10 C -0.0055(3) 0.10312(17) 0.5107(4) 0.0431(9) Uani 1 1 d . . .
C3 C 0.2365(2) 0.45059(19) 0.2420(3) 0.0429(9) Uani 1 1 d . . .
C9 C 0.0233(2) 0.16578(17) 0.4801(4) 0.0382(8) Uani 1 1 d . . .
C6 C 0.2345(2) 0.48217(18) 0.6873(3) 0.0405(9) Uani 1 1 d . . .
C4 C 0.0953(2) 0.51879(18) 0.4801(3) 0.0412(9) Uani 1 1 d . . .
C1 C 0.0964(3) 0.41426(18) 0.0356(3) 0.0409(9) Uani 1 1 d . . .
C15 C 0.1708(6) 0.3001(5) 0.7965(8) 0.145(3) Uani 1 1 d . . .
H15A H 0.1149 0.3224 0.7208 0.080 Uiso 1 1 calc . U .
H15B H 0.2154 0.2873 0.7733 0.080 Uiso 1 1 calc . U .
H15C H 0.2008 0.3341 0.8701 0.080 Uiso 1 1 calc . U .
C14 C 0.1416(6) 0.2311(8) 0.8369(8) 0.191(5) Uani 1 1 d . . .
N2 N 0.1317(9) 0.1741(8) 0.8832(16) 0.353(9) Uani 1 1 d . . .
H12A H 0.085(2) -0.0133(19) 0.405(4) 0.049(10) Uiso 1 1 d . . .
H13A H 0.129(2) 0.0984(17) 0.355(3) 0.038(9) Uiso 1 1 d . . .
H10A H -0.037(3) 0.1080(19) 0.559(4) 0.058(11) Uiso 1 1 d . . .
H1A H 0.050(3) 0.381(2) -0.009(4) 0.055(11) Uiso 1 1 d . . .
H6A H 0.279(3) 0.445(2) 0.743(4) 0.053(11) Uiso 1 1 d . . .
H3A H 0.285(3) 0.441(2) 0.340(5) 0.081(14) Uiso 1 1 d . . .
H4A H 0.042(3) 0.504(2) 0.386(4) 0.064(12) Uiso 1 1 d . . .
H9A H 0.009(3) 0.218(2) 0.494(4) 0.058(11) Uiso 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'
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
O4 Mg1 O4 89.21(12) 2 .
O4 Mg1 O2 92.63(8) 2 .
O4 Mg1 O2 91.29(8) . .
O4 Mg1 O2 91.29(8) 2 2
O4 Mg1 O2 92.63(8) . 2
O2 Mg1 O2 174.50(12) . 2
O4 Mg1 O5 176.01(8) 2 .
O4 Mg1 O5 88.11(7) . .
O2 Mg1 O5 84.48(8) . .
O2 Mg1 O5 91.78(8) 2 .
O4 Mg1 O5 88.11(7) 2 2
O4 Mg1 O5 176.01(8) . 2
O2 Mg1 O5 91.78(8) . 2
O2 Mg1 O5 84.49(8) 2 2
O5 Mg1 O5 94.72(11) . 2
O4 Mg1 Mg2 63.64(5) 2 2
O4 Mg1 Mg2 144.29(6) . 2
O2 Mg1 Mg2 111.56(5) . 2
O2 Mg1 Mg2 66.91(5) 2 2
O5 Mg1 Mg2 120.00(6) . 2
O5 Mg1 Mg2 31.78(5) 2 2
O4 Mg1 Mg2 144.29(6) 2 .
O4 Mg1 Mg2 63.64(5) . .
O2 Mg1 Mg2 66.91(5) . .
O2 Mg1 Mg2 111.55(5) 2 .
O5 Mg1 Mg2 31.78(5) . .
O5 Mg1 Mg2 120.00(6) 2 .
Mg2 Mg1 Mg2 150.04(3) 2 .
O3 Mg2 O3 180.0 7_556 .
O3 Mg2 O1 87.50(7) 7_556 7_556
O3 Mg2 O1 92.50(7) . 7_556
O3 Mg2 O1 92.50(7) 7_556 .
O3 Mg2 O1 87.50(7) . .
O1 Mg2 O1 180.0 7_556 .
O3 Mg2 O5 90.22(7) 7_556 .
O3 Mg2 O5 89.78(7) . .
O1 Mg2 O5 86.25(7) 7_556 .
O1 Mg2 O5 93.75(7) . .
O3 Mg2 O5 89.78(7) 7_556 7_556
O3 Mg2 O5 90.22(7) . 7_556
O1 Mg2 O5 93.75(7) 7_556 7_556
O1 Mg2 O5 86.25(7) . 7_556
O5 Mg2 O5 180.0 . 7_556
O3 Mg2 Mg1 107.22(5) 7_556 .
O3 Mg2 Mg1 72.78(5) . .
O1 Mg2 Mg1 112.63(5) 7_556 .
O1 Mg2 Mg1 67.36(5) . .
O5 Mg2 Mg1 31.30(5) . .
O5 Mg2 Mg1 148.70(5) 7_556 .
O3 Mg2 Mg1 72.78(5) 7_556 7_556
O3 Mg2 Mg1 107.22(5) . 7_556
O1 Mg2 Mg1 67.37(5) 7_556 7_556
O1 Mg2 Mg1 112.64(5) . 7_556
O5 Mg2 Mg1 148.70(5) . 7_556
O5 Mg2 Mg1 31.30(5) 7_556 7_556
Mg1 Mg2 Mg1 180.0 . 7_556
N1 O5 Mg1 123.56(14) . .
N1 O5 Mg2 119.24(14) . .
Mg1 O5 Mg2 116.92(8) . .
C7 O2 Mg1 119.01(18) . .
C8 O4 Mg1 143.66(18) . .
C8 O3 Mg2 126.71(18) . .
C7 O1 Mg2 131.02(18) . .
C13 N1 O5 119.0(2) . .
C13 N1 C9 121.5(2) . .
O5 N1 C9 119.5(2) . .
C13 C12 C11 120.4(3) . .
C13 C12 H12A 118(2) . .
C11 C12 H12A 121(2) . .
N1 C13 C12 120.2(3) . .
N1 C13 H13A 115(2) . .
C12 C13 H13A 125(2) . .
O4 C8 O3 125.5(3) . .
O4 C8 C5 116.3(2) . .
O3 C8 C5 118.2(2) . .
C12 C11 C10 117.0(3) . .
C12 C11 C11 121.4(3) . 5_556
C10 C11 C11 121.6(4) . 5_556
C4 C5 C6 118.1(3) . .
C4 C5 C8 120.0(3) . .
C6 C5 C8 121.9(3) . .
O2 C7 O1 125.2(3) . .
O2 C7 C2 116.5(2) . .
O1 C7 C2 118.2(2) . .
C3 C2 C1 118.6(3) . .
C3 C2 C7 120.2(3) . .
C1 C2 C7 120.9(3) . .
C9 C10 C11 121.1(3) . .
C9 C10 H10A 118(2) . .
C11 C10 H10A 121(2) . .
C2 C3 C6 120.8(3) . 6_565
C2 C3 H3A 119(3) . .
C6 C3 H3A 120(3) 6_565 .
N1 C9 C10 119.7(3) . .
N1 C9 H9A 114(2) . .
C10 C9 H9A 126(2) . .
C3 C6 C5 120.9(3) 6_566 .
C3 C6 H6A 120(2) 6_566 .
C5 C6 H6A 119(2) . .
C5 C4 C1 120.9(3) . 6_566
C5 C4 H4A 117(2) . .
C1 C4 H4A 122(2) 6_566 .
C2 C1 C4 120.6(3) . 6_565
C2 C1 H1A 117(2) . .
C4 C1 H1A 122(2) 6_565 .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C14 C15 170.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O4 2.008(2) 2
Mg1 O4 2.008(2) .
Mg1 O2 2.0465(19) .
Mg1 O2 2.0465(19) 2
Mg1 O5 2.136(2) .
Mg1 O5 2.136(2) 2
Mg1 Mg2 3.6662(4) 2
Mg1 Mg2 3.6662(4) .
Mg2 O3 2.0644(18) 7_556
Mg2 O3 2.0644(18) .
Mg2 O1 2.0734(18) 7_556
Mg2 O1 2.0735(18) .
Mg2 O5 2.1655(18) .
Mg2 O5 2.1655(18) 7_556
Mg2 Mg1 3.6662(4) 7_556
O5 N1 1.338(3) .
O2 C7 1.259(3) .
O4 C8 1.252(3) .
O3 C8 1.266(3) .
O1 C7 1.259(3) .
N1 C13 1.335(4) .
N1 C9 1.338(4) .
C12 C13 1.373(4) .
C12 C11 1.387(4) .
C12 H12A 0.95(3) .
C13 H13A 0.94(3) .
C8 C5 1.501(4) .
C11 C10 1.390(4) .
C11 C11 1.480(5) 5_556
C5 C4 1.381(4) .
C5 C6 1.382(4) .
C7 C2 1.507(4) .
C2 C3 1.377(4) .
C2 C1 1.378(4) .
C10 C9 1.367(4) .
C10 H10A 0.98(4) .
C3 C6 1.380(4) 6_565
C3 H3A 1.01(5) .
C9 H9A 1.01(4) .
C6 C3 1.380(4) 6_566
C6 H6A 0.95(4) .
C4 C1 1.384(4) 6_566
C4 H4A 1.01(4) .
C1 C4 1.384(4) 6_565
C1 H1A 0.89(4) .
C15 C14 1.522(14) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C14 N2 1.231(16) .
