#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:32:26 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514545.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_4514545
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            'C5.6 H Mg O6.2'
_chemical_formula_weight         191.77
_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                   25.839(4)
_cell_length_b                   25.839(4)
_cell_length_c                   6.8930(14)
_cell_measurement_reflns_used    123769
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      0.57
_cell_volume                     3985.6(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 0.966
_diffrn_measured_fraction_theta_max 0.872
_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     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4302
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         37.669
_diffrn_reflns_theta_min         3.046
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  1.3213
_exptl_absorpt_correction_T_min  0.7499
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'HKL3000sm Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       'hexagonal column'
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.1063
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.2752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3456
_reflns_number_total             4302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b20450_si_003.cif
_cod_data_source_block           r-3
_cod_original_cell_volume        3985.6(14)
_cod_original_formula_sum        'C5.60 H Mg O6.20'
_cod_database_code               4514545
_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   0.938
_shelx_estimated_absorpt_t_max   0.991
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 0.61654(2) -0.35220(2) 0.85475(8) 0.02880(17) Uani 1 1 d . . .
O2 O 0.67538(5) -0.29656(5) 0.64422(16) 0.0300(2) Uani 1 1 d . . .
O1 O 0.64296(5) -0.27449(5) 0.99745(16) 0.0299(2) Uani 1 1 d . . .
O3 O 0.69830(6) -0.23036(5) 0.40819(16) 0.0320(2) Uani 1 1 d . . .
C1 C 0.65495(6) -0.22304(6) 0.9125(2) 0.0291(3) Uani 1 1 d . . .
C4 C 0.68223(6) -0.24740(6) 0.5797(2) 0.0294(3) Uani 1 1 d . . .
C2 C 0.65061(7) -0.18021(7) 1.0244(2) 0.0313(3) Uani 1 1 d . . .
H2 H 0.640021 -0.188883 1.157295 0.038 Uiso 1 1 calc R U .
C3 C 0.67229(7) -0.20816(6) 0.7154(2) 0.0298(3) Uani 1 1 d . . .
O1C O 0.54213(8) -0.35038(9) 0.7279(3) 0.0399(4) Uani 0.77 1 d D U P
O2C O 0.5000(9) -0.2930(9) 0.729(3) 0.330(8) Uani 0.77 1 d D U P
C1C C 0.5314(7) -0.3117(6) 0.756(2) 0.178(4) Uani 0.77 1 d D U P
O3C O 0.5409(2) -0.3085(2) 1.3300(5) 0.1001(13) Uani 0.83 1 d . . P
O4C O 0.5053(2) -0.3012(3) 1.0500(6) 0.124(2) Uani 0.83 1 d . . P
C2C C 0.5206(3) -0.3102(4) 1.1955(9) 0.106(2) Uani 0.83 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
O1 Mg1 O1 164.89(6) . 8_534
O1 Mg1 O3 94.57(5) . 8_535
O1 Mg1 O3 100.18(5) 8_534 8_535
O1 Mg1 O2 83.43(5) . .
O1 Mg1 O2 81.64(5) 8_534 .
O3 Mg1 O2 175.95(5) 8_535 .
O1 Mg1 O2 81.53(5) . 6_655
O1 Mg1 O2 94.17(5) 8_534 6_655
O3 Mg1 O2 93.80(5) 8_535 6_655
O2 Mg1 O2 82.44(2) . 6_655
O1 Mg1 O1C 92.17(6) . .
O1 Mg1 O1C 90.95(6) 8_534 .
O3 Mg1 O1C 90.47(7) 8_535 .
O2 Mg1 O1C 93.12(7) . .
O2 Mg1 O1C 172.65(7) 6_655 .
O1 Mg1 Mg1 41.84(3) . 6_655
O1 Mg1 Mg1 137.17(4) 8_534 6_655
O3 Mg1 Mg1 82.16(4) 8_535 6_655
O2 Mg1 Mg1 94.04(4) . 6_655
O2 Mg1 Mg1 43.24(3) 6_655 6_655
O1C Mg1 Mg1 131.87(6) . 6_655
O1 Mg1 Mg1 123.41(4) . 8_534
O1 Mg1 Mg1 41.72(3) 8_534 8_534
O3 Mg1 Mg1 136.90(5) 8_535 8_534
O2 Mg1 Mg1 43.48(3) . 8_534
O2 Mg1 Mg1 74.69(4) 6_655 8_534
O1C Mg1 Mg1 106.06(6) . 8_534
Mg1 Mg1 Mg1 111.55(2) 6_655 8_534
C4 O2 Mg1 128.68(10) . .
C4 O2 Mg1 133.42(10) . 8_534
Mg1 O2 Mg1 93.29(4) . 8_534
C1 O1 Mg1 124.62(9) . .
C1 O1 Mg1 124.48(10) . 6_655
Mg1 O1 Mg1 96.44(5) . 6_655
C4 O3 Mg1 125.11(10) . 6_654
O1 C1 C2 118.26(13) . .
O1 C1 C3 124.85(12) . .
C2 C1 C3 116.89(12) . .
O3 C4 O2 122.36(13) . .
O3 C4 C3 119.35(13) . .
O2 C4 C3 118.27(13) . .
C1 C2 C3 123.57(14) . 16_646
C2 C3 C1 119.53(13) 16_646 .
C2 C3 C4 116.87(13) 16_646 .
C1 C3 C4 123.57(12) . .
C1C O1C Mg1 123.2(7) . .
O1C C1C O2C 147.7(19) . .
O3C C2C O4C 167.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.0236(12) .
Mg1 O1 2.0286(12) 8_534
Mg1 O3 2.0380(13) 8_535
Mg1 O2 2.0732(12) .
Mg1 O2 2.0823(12) 6_655
Mg1 O1C 2.1340(16) .
Mg1 Mg1 3.0216(7) 6_655
Mg1 Mg1 3.0217(7) 8_534
O2 C4 1.2719(18) .
O1 C1 1.3396(17) .
O3 C4 1.2573(18) .
C1 C2 1.399(2) .
C1 C3 1.422(2) .
C4 C3 1.493(2) .
C2 C3 1.402(2) 16_646
O1C C1C 1.180(7) .
O2C C1C 1.147(8) .
O3C C2C 1.055(6) .
O4C C2C 1.144(7) .
