#------------------------------------------------------------------------------
#$Date: 2020-02-26 01:40:39 +0200 (Wed, 26 Feb 2020) $
#$Revision: 248435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134236.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_4134236
loop_
_publ_author_name
'Lyu, Jiafei'
'Gong, Xinyi'
'Lee, Seung-Joon'
'Gnanasekaran, Karthikeyan'
'Zhang, Xuan'
'Wasson, Megan C.'
'Wang, Xingjie'
'Bai, Peng'
'Guo, Xianghai'
'Gianneschi, Nathan C.'
'Farha, Omar K.'
_publ_section_title
;
 Phase Transitions in Metal-Organic Frameworks Directly Monitored through
 In Situ Variable Temperature Liquid-Cell Transmission Electron Microscopy
 and In Situ X-ray Diffraction.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00542
_journal_year                    2020
_chemical_formula_sum            'C4.091 H377.543 Br3.463 O31.68 Zr5.94'
_chemical_formula_weight         1755.1
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.0299
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   20.808475
_cell_length_b                   11.960014
_cell_length_c                   19.896179
_cell_volume                     4286.880
_exptl_crystal_density_diffrn    0.6798
_pd_phase_name                   nu-906
_cod_data_source_file            ja0c00542_si_006.cif
_cod_data_source_block           nu-906
_cod_original_cell_volume        4286.878
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               4134236
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Zr2X Zr 0.49989 0.63880 0.58999 0.330 Uani 0.054 4
O3X O 0.43600 0.36570 0.46780 0.330 Uani 0.065 4
O4X O 0.50130 0.80200 0.58790 0.330 Uani 0.123 4
O5X O 0.28540 0.61100 0.45960 0.330 Uani 0.082 4
O6X O 0.38060 0.69630 0.56470 0.330 Uani 0.085 4
O7X O 0.28340 0.61300 0.32540 0.330 Uani 0.072 4
O8X O 0.37990 0.69730 0.31590 0.330 Uani 0.083 4
O9X O 0.50140 0.60500 0.70840 0.330 Uani 0.097 4
C1X C 0.31000 0.67800 0.51210 0.330 Uani 0.080 4
C2X C 0.24560 0.74800 0.50780 0.330 Uani 0.097 4
C3X C 0.16980 0.74880 0.44340 -2(6) Uani 0.102 4
H1 H 0.15707 0.70538 0.39910 45(19) Uiso 0.121 4
C4X C 0.11270 0.81340 0.44380 1(4) Uani 0.107 4
H2 H 0.06087 0.81401 0.39974 -16(14) Uiso 0.126 4
C5X C 0.13130 0.87690 0.50860 1.2(30) Uani 0.102 4
C6X C 0.20700 0.87600 0.57300 -4(4) Uani 0.106 4
H3 H 0.21977 0.91942 0.61726 25(15) Uiso 0.127 4
C7X C 0.26420 0.81140 0.57260 0(6) Uani 0.101 4
H4 H 0.31597 0.81079 0.61662 -8(31) Uiso 0.117 4
C8X C 0.07010 0.94100 0.51530 -1(4) Uani 0.097 4
C10X C 0.31070 0.67800 0.29800 0.330 Uani 0.068 4
C11X C 0.24570 0.74660 0.23770 0.330 Uani 0.084 4
C12X C 0.25950 0.81800 0.19210 1(4) Uani 0.093 4
H5 H 0.31027 0.82272 0.19752 7(23) Uiso 0.127 4
C13X C 0.19900 0.88260 0.13850 -2(6) Uani 0.095 4
H6 H 0.20849 0.93138 0.10734 10(18) Uiso 0.128 4
C14X C 0.12470 0.87570 0.13050 -0.3(25) Uani 0.090 4
C15X C 0.11090 0.80430 0.17610 0(5) Uani 0.094 4
H7 H 0.06014 0.79959 0.17067 -7(12) Uiso 0.125 4
C16X C 0.17140 0.73970 0.22970 1(8) Uani 0.092 4
H8 H 0.16192 0.69094 0.26086 12(23) Uiso 0.120 4
C17X C 0.05530 0.94000 0.07060 -0(4) Uani 0.084 4
Zr2Y Zr 0.41060 0.63947 0.41071 0.330 Uani 0.075 4
O3Y O 0.46500 0.35830 0.53800 0.330 Uani 0.083 4
O4Y O 0.40700 0.80800 0.40900 0.330 Uani 0.147 4
O5Y O 0.32420 0.61090 0.53840 0.330 Uani 0.080 4
O6Y O 0.31560 0.69750 0.43410 0.330 Uani 0.087 4
O7Y O 0.56750 0.69700 0.68710 0.330 Uani 0.089 4
O8Y O 0.45970 0.61300 0.67310 0.330 Uani 0.077 4
O9Y O 0.28820 0.61000 0.29070 0.330 Uani 0.084 4
C1Y C 0.30000 0.68100 0.48800 0.330 Uani 0.080 4
C2Y C 0.23800 0.74700 0.49400 0.330 Uani 0.096 4
C3Y C 0.19400 0.81700 0.43200 -1(5) Uani 0.105 4
H9 H 0.20153 0.81440 0.38781 11(30) Uiso 0.124 4
C4Y C 0.14200 0.88900 0.43180 -1(4) Uani 0.111 4
H10 H 0.11848 0.94125 0.39178 -2(18) Uiso 0.132 4
C5Y C 0.12460 0.88290 0.49210 2(3) Uani 0.103 4
C6Y C 0.16430 0.81110 0.55320 2(6) Uani 0.108 4
H11 H 0.15237 0.80691 0.59440 -29(18) Uiso 0.128 4
C7Y C 0.22140 0.74550 0.55380 0(4) Uani 0.104 4
H12 H 0.24959 0.69844 0.59675 40(13) Uiso 0.122 4
C8Y C 0.05260 0.94100 0.48020 2(4) Uani 0.097 4
C10Y C 0.51100 0.68000 0.69900 0.330 Uani 0.080 4
C11Y C 0.51030 0.74970 0.76290 0.330 Uani 0.097 4
C12Y C 0.57310 0.81700 0.80750 1(5) Uani 0.103 4
H13 H 0.61631 0.81832 0.79852 1(22) Uiso 0.120 4
C13Y C 0.57430 0.88100 0.86370 -3(4) Uani 0.109 4
H14 H 0.61775 0.92665 0.89323 3(10) Uiso 0.128 4
C14Y C 0.51160 0.87930 0.87770 -0.5(24) Uani 0.102 4
C15Y C 0.44800 0.81250 0.83420 3(4) Uani 0.109 4
H15 H 0.40516 0.81136 0.84378 -10(15) Uiso 0.130 4
C16Y C 0.44720 0.74740 0.77670 1(5) Uani 0.102 4
H16 H 0.40391 0.70164 0.74700 -13(15) Uiso 0.118 4
C17Y C 0.52020 0.94100 0.94680 -0(4) Uani 0.098 4
Zr2Z Zr 0.41051 0.63935 0.49977 0.330 Uani 0.059 4
O3Z O 0.47410 0.63930 0.43220 0.330 Uani 0.066 4
O4Z O 0.41000 0.80600 0.49880 0.330 Uani 0.139 4
O5Z O 0.31200 0.69560 0.38180 0.330 Uani 0.082 4
O6Z O 0.32470 0.61130 0.28600 0.330 Uani 0.068 4
O7Z O 0.43060 0.69660 0.61880 0.330 Uani 0.083 4
O8Z O 0.54090 0.61300 0.71410 0.330 Uani 0.078 4
O9Z O 0.28600 0.60700 0.49700 0.330 Uani 0.104 4
C1Z C 0.29700 0.68000 0.31080 0.330 Uani 0.069 4
C2Z C 0.23230 0.74490 0.24290 0.330 Uani 0.088 4
C3Z C 0.23060 0.74500 0.17130 -0(4) Uani 0.092 4
H17 H 0.26479 0.69938 0.16391 -26(18) Uiso 0.122 4
C4Z C 0.18070 0.81000 0.11130 0(4) Uani 0.097 4
H18 H 0.17961 0.80861 0.06242 20(14) Uiso 0.128 4
C5Z C 0.13140 0.87740 0.12270 0.7(28) Uani 0.091 4
C6Z C 0.13290 0.87770 0.19420 -3(4) Uani 0.095 4
H19 H 0.09920 0.92390 0.20202 3(14) Uiso 0.126 4
C7Z C 0.18360 0.81030 0.25430 1(7) Uani 0.094 4
H20 H 0.18428 0.80987 0.30306 -4(4) Uiso 0.126 4
C8Z C 0.07120 0.94200 0.05450 0(4) Uani 0.086 4
C10Z C 0.49000 0.67700 0.69200 0.330 Uani 0.080 4
C11Z C 0.49480 0.74550 0.75760 0.330 Uani 0.096 4
C12Z C 0.55820 0.74600 0.83390 -1(5) Uani 0.104 4
H21 H 0.60100 0.69863 0.84856 -22(16) Uiso 0.123 4
C13Z C 0.55860 0.81700 0.88940 -0(4) Uani 0.110 4
H22 H 0.60353 0.82128 0.94043 34(15) Uiso 0.132 4
C14Z C 0.49320 0.87950 0.86970 0.8(31) Uani 0.101 4
C15Z C 0.42970 0.87800 0.79340 -2(4) Uani 0.108 4
H23 H 0.38504 0.92131 0.77999 1(19) Uiso 0.131 4
C16Z C 0.43140 0.81400 0.73690 -1(5) Uani 0.103 4
H24 H 0.38951 0.81671 0.68398 19(28) Uiso 0.119 4
C17Z C 0.48410 0.94000 0.93080 2(4) Uani 0.098 4
C1F C 0.54100 0.82700 0.53900 0.200 Uiso 0.113 4
C2F C 0.47600 0.82900 0.51300 0.170 Uiso 0.119 4
Zr1X Zr 0.35370 0.50000 0.42830 0.330 Uani 0.040 2
O1X O 0.43400 0.50000 0.56200 0.330 Uani 0.067 2
O2X O 0.55400 0.50000 0.61100 0.330 Uani 0.065 2
Zr1Y Zr 0.42670 0.50000 0.57300 0.330 Uani 0.053 2
O1Y O 0.38990 0.50000 0.44550 0.330 Uani 0.054 2
O2Y O 0.43900 0.50000 0.36500 0.330 Uani 0.065 2
Zr1Z Zr 0.57370 0.50000 0.64600 0.330 Uani 0.039 2
O1Z O 0.36100 0.50000 0.42000 0.330 Uani 0.042 2
O2Z O 0.44900 0.50000 0.56200 0.330 Uani 0.065 2
C9X C 0.00000 0.88500 0.50000 -4(5) Uani 0.108 2
N1X Br 0.00000 0.78100 0.50000 0.73(14) Uani 0.116 2
N1Y Br 0.00000 0.77700 0.50000 0.9(3) Uani 0.116 2
C18X C 0.00000 0.88100 0.00000 4(4) Uani 0.095 2
N2X Br 0.00000 0.77600 0.00000 -0.3(4) Uani 0.101 2
C9Z C 0.00000 0.88700 0.00000 3.1(30) Uani 0.094 2
N1Z Br 0.00000 0.78100 0.00000 -0.02(20) Uani 0.101 2
C18Y C 0.50000 0.88800 1.00000 -2.0(25) Uani 0.105 2
N2Y Br 0.50000 0.78300 1.00000 0.23(18) Uani 0.113 2
C18Z C 0.50000 0.88100 1.00000 -1.9(30) Uani 0.105 2
N2Z Br 0.50000 0.77400 1.00000 0.2(4) Uani 0.113 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 4.091
H 377.543
Br 3.463
O 31.68
Zr 5.94
