#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:34:49 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514553.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_4514553
loop_
_publ_author_name
'Kim, Hyunuk'
'Sohail, Muhammad'
'Yim, Kanghoon'
'Park, Young Cheol'
'Chun, Dong Hyuk'
'Kim, Hak Joo'
'Han, Seong Ok'
'Moon, Jong-Ho'
_publ_section_title
;
 Effective CO₂ and CO Separation Using [M₂(DOBDC)]
 (M = Mg, Co, Ni) with Unsaturated Metal Sites and Excavation of Their
 Adsorption Sites.
;
_journal_issue                   7
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              7014
_journal_page_last               7021
_journal_paper_doi               10.1021/acsami.8b20450
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C5.56 H Mg O4.56'
_chemical_formula_weight         165.10
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   25.822(4)
_cell_length_b                   25.822(4)
_cell_length_c                   6.9350(14)
_cell_measurement_reflns_used    66308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      0.71
_cell_volume                     4004.6(12)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND 4 (Putz & Brandenburg, 2014)'
_computing_publication_material  'enCifer 1.5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2507
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.561
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'HKL3000sm Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       'hexagonal column'
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1318P)²+3.3315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2363
_reflns_number_total             2507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b20450_si_002.cif
_cod_data_source_block           r-3
_cod_original_cell_volume        4004.6(14)
_cod_database_code               4514553
_shelx_shelxl_version_number     2018/3
_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   0.973
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.36214(2) 0.04833(2) 0.02439(7) 0.0222(2) Uani 1 1 d . . .
O1 O 0.29677(4) -0.02934(4) 0.14333(14) 0.0235(2) Uani 1 1 d . . .
O2 O 0.23144(4) -0.07318(4) -0.09394(14) 0.0248(3) Uani 1 1 d . . .
O3 O 0.05860(4) -0.25193(4) 0.17252(14) 0.0234(2) Uani 1 1 d . . .
C1 C 0.24750(6) -0.07184(6) 0.07826(19) 0.0230(3) Uani 1 1 d . . .
C2 C 0.20794(6) -0.12037(6) 0.21435(19) 0.0233(3) Uani 1 1 d . . .
C3 C 0.15313(6) -0.16498(6) 0.14236(19) 0.0243(3) Uani 1 1 d . . .
H3 H 0.144414 -0.163551 0.010036 0.029 Uiso 1 1 calc R U .
C4 C 0.11038(6) -0.21172(6) 0.25566(19) 0.0231(3) Uani 1 1 d . . .
O1C O 0.48665(14) 0.18762(13) -0.1235(5) 0.1023(13) Uani 0.825(5) 1 d . . P
C1C C 0.44791(11) 0.13919(12) -0.0911(3) 0.0462(6) Uani 0.825(5) 1 d . . P
O2C O 0.5051(3) 0.1379(3) -0.5312(12) 0.153(3) Uani 0.737(6) 1 d . . P
C2C C 0.5201(4) 0.1563(3) -0.6687(11) 0.112(3) Uani 0.737(6) 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 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 -0.0041 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0432 0.0356 '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
O3 Mg1 O3 163.33(5) 12 14
O3 Mg1 O2 100.45(4) 12 6
O3 Mg1 O2 96.21(4) 14 6
O3 Mg1 O1 97.28(4) 12 .
O3 Mg1 O1 81.40(4) 14 .
O2 Mg1 O1 95.18(4) 6 .
O3 Mg1 O1 80.71(4) 12 8_544
O3 Mg1 O1 82.62(4) 14 8_544
O2 Mg1 O1 178.73(5) 6 8_544
O1 Mg1 O1 84.15(2) . 8_544
O3 Mg1 C1C 89.60(7) 12 .
O3 Mg1 C1C 91.87(7) 14 .
O2 Mg1 C1C 83.98(7) 6 .
O1 Mg1 C1C 173.10(7) . .
O1 Mg1 C1C 96.55(7) 8_544 .
O3 Mg1 Mg1 140.84(4) 12 6
O3 Mg1 Mg1 42.31(3) 14 6
O2 Mg1 Mg1 81.89(3) 6 6
O1 Mg1 Mg1 43.91(3) . 6
O1 Mg1 Mg1 96.89(4) 8_544 6
C1C Mg1 Mg1 129.29(6) . 6
O3 Mg1 Mg1 42.35(3) 12 8_544
O3 Mg1 Mg1 122.18(4) 14 8_544
O2 Mg1 Mg1 137.75(4) 6 8_544
O1 Mg1 Mg1 75.80(3) . 8_544
O1 Mg1 Mg1 43.13(3) 8_544 8_544
C1C Mg1 Mg1 109.38(6) . 8_544
Mg1 Mg1 Mg1 113.67(2) 6 8_544
C1 O1 Mg1 132.90(9) . .
C1 O1 Mg1 130.72(9) . 6
Mg1 O1 Mg1 92.96(4) . 6
C1 O2 Mg1 125.04(9) . 8_544
C4 O3 Mg1 126.02(8) . 11
C4 O3 Mg1 126.30(8) . 15_445
Mg1 O3 Mg1 95.34(4) 11 15_445
O2 C1 O1 122.12(12) . .
O2 C1 C2 119.96(12) . .
O1 C1 C2 117.91(12) . .
C3 C2 C4 119.97(12) . 16_545
C3 C2 C1 116.93(12) . .
C4 C2 C1 123.07(12) 16_545 .
C2 C3 C4 123.21(12) . .
O3 C4 C3 118.41(12) . .
O3 C4 C2 124.78(12) . 16_545
C3 C4 C2 116.82(11) . 16_545
O1C C1C Mg1 168.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O3 2.0160(11) 12
Mg1 O3 2.0174(11) 14
Mg1 O2 2.0346(11) 6
Mg1 O1 2.0412(11) .
Mg1 O1 2.0710(11) 8_544
Mg1 C1C 2.420(2) .
Mg1 Mg1 2.9818(6) 6
Mg1 Mg1 2.9818(6) 8_544
O1 C1 1.2769(16) .
O2 C1 1.2590(16) .
O3 C4 1.3453(15) .
C1 C2 1.4915(19) .
C2 C3 1.3960(18) .
C2 C4 1.4226(19) 16_545
C3 C4 1.4001(18) .
O1C C1C 1.168(3) .
O2C C2C 1.049(9) .
