#------------------------------------------------------------------------------
#$Date: 2020-01-28 01:44:48 +0200 (Tue, 28 Jan 2020) $
#$Revision: 247267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/40/4134053.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_4134053
loop_
_publ_author_name
'Yang, Huajun'
'Wang, Yanxiang'
'Krishna, Rajamani'
'Jia, Xiaoxia'
'Wang, Yong'
'Hong, Anh N.'
'Dang, Candy'
'Castillo, Henry E.'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Pore-Space-Partition-Enabled Exceptional Ethane Uptake and
 Ethane-Selective Ethane--Ethylene Separation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12924
_journal_year                    2020
_chemical_formula_sum            'C42 H24 Mg2 N6 O13 V'
_chemical_formula_weight         920.23
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.985(15)
_cell_length_b                   16.985(15)
_cell_length_c                   14.669(13)
_cell_measurement_temperature    296(2)
_cell_volume                     3665(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11227
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        23.410
_diffrn_reflns_theta_max         23.410
_diffrn_reflns_theta_min         1.961
_exptl_absorpt_coefficient_mu    0.195
_exptl_crystal_density_diffrn    0.834
_exptl_crystal_F_000             938
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0381
_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)+(0.0625P)²+0.2806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                789
_reflns_number_total             1032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b12924_si_002.cif
_cod_data_source_block           MgV_bdc_tpt
_cod_original_cell_volume        3665(7)
_cod_database_code               4134053
_shelx_shelxl_version_number     2016/6
_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg01 Mg 0.46670(8) 0.73335(4) 0.250000 0.0189(5) Uani 0.667(8) 4 d S T P A 1
V01 V 0.46670(8) 0.73335(4) 0.250000 0.0189(5) Uani 0.333(8) 4 d S T P A 2
O1 O 0.333333 0.666667 0.250000 0.0281(15) Uani 1 12 d S T P . .
O11 O 0.47609(12) 0.82176(13) 0.34568(13) 0.0379(6) Uani 1 1 d . . . . .
C12 C 0.46415(13) 0.9283(3) 0.4383(3) 0.0343(10) Uani 1 2 d S T P . .
C13 C 0.4128(2) 0.9649(2) 0.4693(3) 0.0646(12) Uani 1 1 d . . . . .
H13 H 0.353520 0.941620 0.448421 0.078 Uiso 1 1 calc R U . . .
N21 N 0.6208(3) 0.81039(14) 0.250000 0.0289(11) Uani 1 4 d S T P . .
C21 C 0.6687(3) 0.9010(3) 0.250000 0.0465(13) Uani 1 2 d S T P A .
H21 H 0.636869 0.932379 0.250000 0.056 Uiso 1 2 calc R U P . .
N22 N 0.95309(15) 1.04691(15) 0.250000 0.0479(15) Uani 1 4 d S T P . .
C23 C 0.8113(4) 0.90563(18) 0.250000 0.0408(15) Uani 1 4 d S T P A .
C24 C 0.9111(4) 0.95555(19) 0.250000 0.0424(16) Uani 1 4 d S T P . .
C22 C 0.7629(3) 0.9514(3) 0.250000 0.0535(14) Uani 1 2 d S T P . .
H22 H 0.793008 1.014628 0.250000 0.064 Uiso 1 2 calc R U P A .
C11 C 0.42551(12) 0.8510(2) 0.3708(2) 0.0265(9) Uani 1 2 d S T P A .
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'
V V 0.3005 0.5294 '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 Mg01 O11 93.95(6) . 16_556
O1 Mg01 O11 93.95(6) . .
O11 Mg01 O11 88.99(14) 16_556 .
O1 Mg01 O11 93.95(6) . 12_565
O11 Mg01 O11 90.47(14) 16_556 12_565
O11 Mg01 O11 172.09(13) . 12_565
O1 Mg01 O11 93.95(6) . 21_565
O11 Mg01 O11 172.09(13) 16_556 21_565
O11 Mg01 O11 90.47(14) . 21_565
O11 Mg01 O11 88.98(14) 12_565 21_565
O1 Mg01 N21 180.00(8) . .
O11 Mg01 N21 86.05(6) 16_556 .
O11 Mg01 N21 86.05(6) . .
O11 Mg01 N21 86.05(6) 12_565 .
O11 Mg01 N21 86.05(6) 21_565 .
O1 Mg01 Mg01 29.999(1) . 3_565
O11 Mg01 Mg01 114.50(7) 16_556 3_565
O11 Mg01 Mg01 114.50(7) . 3_565
O11 Mg01 Mg01 72.83(6) 12_565 3_565
O11 Mg01 Mg01 72.83(6) 21_565 3_565
N21 Mg01 Mg01 150.0 . 3_565
O1 Mg01 Mg01 30.001(1) . 2_665
O11 Mg01 Mg01 72.83(6) 16_556 2_665
O11 Mg01 Mg01 72.82(6) . 2_665
O11 Mg01 Mg01 114.50(7) 12_565 2_665
O11 Mg01 Mg01 114.50(7) 21_565 2_665
N21 Mg01 Mg01 150.0 . 2_665
Mg01 Mg01 Mg01 60.0 3_565 2_665
O1 V01 O11 93.95(6) . 16_556
O1 V01 O11 93.95(6) . .
O11 V01 O11 88.99(14) 16_556 .
O1 V01 O11 93.95(6) . 12_565
O11 V01 O11 90.47(14) 16_556 12_565
O11 V01 O11 172.09(13) . 12_565
O1 V01 O11 93.95(6) . 21_565
O11 V01 O11 172.09(13) 16_556 21_565
O11 V01 O11 90.47(14) . 21_565
O11 V01 O11 88.98(14) 12_565 21_565
O1 V01 N21 180.00(8) . .
O11 V01 N21 86.05(6) 16_556 .
O11 V01 N21 86.05(6) . .
O11 V01 N21 86.05(6) 12_565 .
O11 V01 N21 86.05(6) 21_565 .
Mg01 O1 Mg01 120.0 3_565 .
Mg01 O1 Mg01 120.0 3_565 2_665
Mg01 O1 Mg01 120.0 . 2_665
V01 O1 Mg01 120.0 . 2_665
C11 O11 Mg01 134.06(18) . .
C11 O11 V01 134.06(18) . .
C13 C12 C13 118.4(3) . 20
C13 C12 C11 120.78(17) . .
C13 C12 C11 120.78(17) 20 .
C13 C13 C12 120.78(18) 8_676 .
C13 C13 H13 119.6 8_676 .
C12 C13 H13 119.6 . .
C21 N21 C21 116.2(5) . 21_565
C21 N21 V01 121.9(2) . .
C21 N21 V01 121.9(2) 21_565 .
C21 N21 Mg01 121.9(2) . .
C21 N21 Mg01 121.9(2) 21_565 .
N21 C21 C22 124.2(4) . .
N21 C21 H21 117.9 . .
C22 C21 H21 117.9 . .
C24 N22 C24 114.7(6) 3_675 .
C22 C23 C22 118.2(5) . 21_565
C22 C23 C24 120.9(3) . .
C22 C23 C24 120.9(3) 21_565 .
N22 C24 N22 125.3(6) 2_765 .
N22 C24 C23 117.3(3) 2_765 .
N22 C24 C23 117.3(3) . .
C23 C22 C21 118.5(4) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
O11 C11 O11 125.8(3) 20 .
O11 C11 C12 117.11(16) 20 .
O11 C11 C12 117.11(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg01 O1 1.962(2) .
Mg01 O11 2.003(2) 16_556
Mg01 O11 2.003(2) .
Mg01 O11 2.003(2) 12_565
Mg01 O11 2.003(2) 21_565
Mg01 N21 2.266(5) .
Mg01 Mg01 3.398(4) 3_565
Mg01 Mg01 3.398(4) 2_665
V01 O1 1.962(2) .
V01 O11 2.003(2) 16_556
V01 O11 2.003(2) .
V01 O11 2.003(2) 12_565
V01 O11 2.003(2) 21_565
V01 N21 2.266(5) .
O11 C11 1.244(2) .
C12 C13 1.378(3) .
C12 C13 1.378(3) 20
C12 C11 1.507(5) .
C13 C13 1.370(6) 8_676
C13 H13 0.9300 .
N21 C21 1.333(5) .
N21 C21 1.333(5) 21_565
C21 C22 1.388(6) .
C21 H21 0.9300 .
N22 C24 1.345(3) 3_675
N22 C24 1.345(3) .
C23 C22 1.384(5) .
C23 C22 1.385(5) 21_565
C23 C24 1.469(8) .
C22 H22 0.9300 .
