#------------------------------------------------------------------------------
#$Date: 2019-11-25 16:38:12 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/10/4131034.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_4131034
loop_
_publ_author_name
'Liu, Qi'
'Cong, Hengjiang'
'Deng, Hexiang'
_publ_section_title
;
 Deciphering the Spatial Arrangement of Metals and Correlation to
 Reactivity in Multivariate Metal-Organic Frameworks.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13822
_journal_page_last               13825
_journal_paper_doi               10.1021/jacs.6b08724
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C72 H39 Mg3 N6 O17.83'
_chemical_formula_weight         1346.300
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_audit_creation_date             2016-08-04
_audit_creation_method           SHELXL-2014/7
_audit_update_record             2016-08-04
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   31.848(8)
_cell_length_b                   31.848(8)
_cell_length_c                   16.883(5)
_cell_volume                     14830(7)
_refine_ls_R_factor_all          0.229
_cod_data_source_file            ja6b08724_si_014.cif
_cod_data_source_block           I
_cod_original_cell_volume        14830.1(80)
_cod_original_sg_symbol_Hall     -P_6_2
_cod_database_code               4131034
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,z
3 -y,x-y,z
4 -x,-y,z
5 -x+y,-x,z
6 y,-x+y,z
7 x-y,-y,-z
8 -x,-x+y,-z
9 y,x,-z
10 -y,-x,-z
11 -x+y,y,-z
12 x,x-y,-z
13 -x,-y,-z
14 -x+y,-x,-z
15 y,-x+y,-z
16 x,y,-z
17 x-y,x,-z
18 -y,x-y,-z
19 -x+y,y,z
20 x,x-y,z
21 -y,-x,z
22 y,x,z
23 x-y,-y,z
24 -x,-x+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Mg1 Mg 0.2974(1) 0.5948(1) 0.5000 1.000 6 m d Uani 0.0740(19)
O1 O 0.2589(2) 0.5178(3) 0.5000 1.000 6 m d Uani 0.144(5)
C1 C 0.0405(3) 0.5202(2) 0.1704(8) 1.000 12 o d Uani 0.109(4)
N1 N 0.0000 0.5000 0.1215(9) 1.000 6 i d Uani 0.113(5)
H1 H 0.0000 0.5000 0.0705 1.000 6 i calc Uiso 0.13600
O2 O 0.2500(2) 0.5899(2) 0.4130(3) 1.000 24 r d Uani 0.104(2)
C2 C 0.0878(3) 0.5439(2) 0.1441(8) 1.000 12 o d Uani 0.115(4)
N2 N 0.0741(4) 0.5370(2) 0.0000 1.000 6 l d Uani 0.115(5)
C10 C 0.2363(3) 0.6181(2) 0.3894(7) 1.000 12 o d Uani 0.087(3)
C3 C 0.1025(4) 0.5512(2) 0.065(1) 1.000 12 o d Uani 0.121(5)
O3 O 0.3333 0.6667 0.5000 1.000 2 d d Uani 0.050(3)
C9 C 0.1977(3) 0.5988(2) 0.3240(7) 1.000 12 o d Uani 0.098(3)
C6 C 0.1262(3) 0.5631(2) 0.2079(7) 1.000 12 o d Uani 0.122(4)
C5 C 0.1535(4) 0.5767(2) 0.0396(9) 1.000 12 o d Uani 0.144(5)
H5 H 0.1806 0.5903 0.0724 1.000 12 o calc Uiso 0.17300
C8 C 0.1794(3) 0.5532(3) 0.2955(6) 1.000 24 r d Uani 0.137(3)
H8 H 0.1918 0.5341 0.3139 1.000 24 r calc Uiso 0.16500
C7 C 0.1430(3) 0.5345(3) 0.2403(7) 1.000 24 r d Uani 0.151(4)
H7 H 0.1296 0.5023 0.2245 1.000 24 r calc Uiso 0.18200
C4 C 0.0249(4) 0.5124(2) 0.2480(11) 1.000 12 o d Uani 0.133(5)
H4 H 0.0446 0.5223 0.2926 1.000 12 o calc Uiso 0.16000
O4 O 0.3333 0.6667 0.242(3) 0.92(11) 4 h d Uiso 0.30(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
Mg 1.200
O 1.200
C 1.200
N 1.200
H 1.200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Mg1 O2 . . 93.76(16) no
O3 Mg1 O2 . 11_556 93.76(16) no
O2 Mg1 O2 . 11_556 172.5(3) no
O3 Mg1 O2 . 19 93.76(16) no
O2 Mg1 O2 . 19 88.3(3) no
O2 Mg1 O2 11_556 19 91.2(3) no
O3 Mg1 O2 . 16_556 93.76(16) no
O2 Mg1 O2 . 16_556 91.2(3) no
O2 Mg1 O2 11_556 16_556 88.3(3) no
O2 Mg1 O2 19 16_556 172.5(3) no
O3 Mg1 O1 . . 180.00 no
O2 Mg1 O1 . . 86.24(16) no
O2 Mg1 O1 11_556 . 86.24(16) no
O2 Mg1 O1 19 . 86.24(16) no
O2 Mg1 O1 16_556 . 86.24(16) no
O3 Mg1 Mg1 . 5_565 30.00 no
O2 Mg1 Mg1 . 5_565 73.05(15) no
O2 Mg1 Mg1 11_556 5_565 113.90(16) no
O2 Mg1 Mg1 19 5_565 113.90(16) no
O2 Mg1 Mg1 16_556 5_565 73.05(15) no
O1 Mg1 Mg1 . 5_565 150.00 no
O3 Mg1 Mg1 . 3_665 30.00 no
O2 Mg1 Mg1 . 3_665 113.90(16) no
O2 Mg1 Mg1 11_556 3_665 73.05(15) no
O2 Mg1 Mg1 19 3_665 73.05(15) no
O2 Mg1 Mg1 16_556 3_665 113.90(16) no
O1 Mg1 Mg1 . 3_665 150.00 no
Mg1 Mg1 Mg1 5_565 3_665 60.00 no
C4 C1 C2 . . 127.0(11) no
C4 C1 N1 . . 108.3(10) no
C2 C1 N1 . . 124.7(14) no
C1 N1 C1 . 4_565 107.0(17) no
C1 N1 H1 . . 126.50 no
C1 N1 H1 4_565 . 126.50 no
C10 O2 Mg1 . . 133.1(5) no
C1 C2 C3 . . 125.6(11) no
C1 C2 C6 . . 115.7(10) no
C3 C2 C6 . . 118.7(8) no
C3 N2 C3 . 16 109.0(16) no
O2 C10 O2 . 20_565 127.8(9) no
O2 C10 C9 . . 116.1(4) no
O2 C10 C9 20_565 . 116.1(4) no
N2 C3 C2 . . 127.7(11) no
N2 C3 C5 . . 108.6(14) no
C2 C3 C5 . . 123.8(11) no
Mg1 O3 Mg1 5_565 . 120.00 no
Mg1 O3 Mg1 5_565 3_665 120.0() no
Mg1 O3 Mg1 . 3_665 120.00 no
C8 C9 C8 . 20_565 118.2(9) no
C8 C9 C10 . . 120.9(5) no
C8 C9 C10 20_565 . 120.9(5) no
C7 C6 C7 . 20_565 117.4(10) no
C7 C6 C2 . . 121.2(5) no
C7 C6 C2 20_565 . 121.2(5) no
C5 C5 C3 16 . 107.0(8) no
C5 C5 H5 16 . 126.50 no
C3 C5 H5 . . 126.50 no
C9 C8 C7 . . 121.5(7) no
C9 C8 H8 . . 119.20 no
C7 C8 H8 . . 119.20 no
C8 C7 C6 . . 120.4(7) no
C8 C7 H7 . . 119.80 no
C6 C7 H7 . . 119.80 no
C4 C4 C1 4_565 . 108.2(7) no
C4 C4 H4 4_565 . 125.90 no
C1 C4 H4 . . 125.90 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O3 . 1.982(4) no
Mg1 O2 . 2.057(5) no
Mg1 O2 11_556 2.057(5) no
Mg1 O2 19 2.057(5) no
Mg1 O2 16_556 2.057(5) no
Mg1 O1 . 2.124(10) no
Mg1 Mg1 5_565 3.433(6) no
Mg1 Mg1 3_665 3.433(6) no
C1 C4 . 1.38(2) no
C1 C2 . 1.379(13) no
C1 N1 . 1.389(17) no
N1 C1 4_565 1.389(17) no
N1 H1 . 0.8600 no
O2 C10 . 1.243(6) no
C2 C3 . 1.395(18) no
C2 C6 . 1.510(16) no
N2 C3 . 1.348(14) no
N2 C3 16 1.348(14) no
C10 O2 20_565 1.243(6) no
C10 C9 . 1.535(14) no
C3 C5 . 1.471(17) no
O3 Mg1 5_565 1.982(4) no
O3 Mg1 3_665 1.982(4) no
C9 C8 . 1.356(9) no
C9 C8 20_565 1.356(9) no
C6 C7 . 1.38(1) no
C6 C7 20_565 1.38(1) no
C5 C5 16 1.34(3) no
C5 H5 . 0.9300 no
C8 C7 . 1.37(1) no
C8 H8 . 0.9300 no
C7 H7 . 0.9300 no
C4 C4 4_565 1.37(2) no
C4 H4 . 0.9300 no
