# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1
_chemical_name_mineral           D-ZIF-7
_cell_length_a                   22.9416(38)
_cell_length_b                   22.9416(38)
_cell_length_c                   15.7488(48)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7178.4(32)
_symmetry_space_group_name_H-M   R-3
_diffrn_ambient_temperature      300
#_diffrn_environment Vacuum 

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, z'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
N1 N 0 0.9732102 0.3236132 0.4231205 1 3.24696
C1 C 0 1.00074 0.3655372 0.4884099 1 7.3063
H1 H 0 0.9977451 0.4042928 0.4941891 1 5.16038
N3 N 0 1.033151 0.3484891 0.5455203 1 3.24696
C2 C 0 0.9905189 0.2739037 0.4366572 1 7.3063
C3 C 0 0.9757199 0.2171228 0.3907499 1 7.3063
H3 D 0 0.9513774 0.2067678 0.3404577 1 5.16038
C4 C 0 0.9987654 0.1766702 0.4222665 1 7.3063
H4 D 0 0.9900237 0.1382055 0.3923529 1 5.16038
C5 C 0 1.035395 0.1916905 0.4994899 1 7.3063
H5 D 0 1.050326 0.1630564 0.5188294 1 5.16038
C6 C 0 1.02691 0.2889129 0.5133059 1 7.3063
C7 C 0 1.049225 0.2474777 0.5458809 1 7.3063
H7 D 0 1.072518 0.2571421 0.5970781 1 5.16038
N2 N 0 0.9244367 0.4115009 0.354731 1 3.24696
C8 C 0 0.9456367 0.4738303 0.3307424 1 7.3063
H8 H 0 0.9760894 0.493387 0.2864339 1 5.16038
N4 N 0 0.9217717 0.5073061 0.3721372 1 3.24696
C9 C 0 0.8789412 0.4616405 0.4307371 1 7.3063
C10 C 0 0.8387413 0.4675245 0.49575 1 7.3063
H10 D 0 0.8387223 0.5075773 0.5037861 1 5.16038
C11 C 0 0.8798704 0.4028702 0.421412 1 7.3063
C12 C 0 0.8401413 0.3448543 0.4742857 1 7.3063
H12 D 0 0.8411869 0.3051055 0.4676332 1 5.16038
C13 C 0 0.8005148 0.4132587 0.5455186 1 7.3063
H13 D 0 0.7737098 0.4167281 0.5872127 1 5.16038
C14 C 0 0.8002362 0.3515768 0.5360699 1 7.3063
H14 D 0 0.7732704 0.3153944 0.571158 1 5.16038
Zn1 Zn 0 0.93451 0.339 0.33107 1 7.6133
_database_code_depnum_ccdc_archive 'CCDC 973356'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_chemical_name_mineral           D-ZIF-7(CO2)
_cell_length_a                   23.0051(51)
_cell_length_b                   23.0051(51)
_cell_length_c                   15.7608(56)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7223.7(41)
_symmetry_space_group_name_H-M   R-3
_diffrn_ambient_temperature      300
_diffrn_environment              CO2(50kPa)

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, z'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
N1 N 0 0.9684433 0.3178955 0.4252068 1 1.073023
C1 C 0 0.9909444 0.358089 0.4926372 1 2.642685
H1 H 0 0.9846058 0.3947363 0.4988661 1 2.443714
N3 N 0 1.0234 0.3425242 0.5512216 1 1.073023
C2 C 0 0.9896231 0.2712802 0.4389017 1 2.642685
C3 C 0 0.9806289 0.2172643 0.3913052 1 2.642685
H3 D 0 0.9583537 0.2070385 0.3395421 1 2.443714
C4 C 0 1.006278 0.1793888 0.4234251 1 2.642685
H4 D 0 1.001462 0.142859 0.392439 1 2.443714
C5 C 0 1.039778 0.1941919 0.5028493 1 2.642685
H5 D 0 1.056629 0.167367 0.5225421 1 2.443714
C6 C 0 1.0229 0.286072 0.5177384 1 2.642685
C7 C 0 1.047829 0.247169 0.5508558 1 2.642685
H7 D 0 1.069038 0.2566265 0.6034497 1 2.443714
N2 N 0 0.9260093 0.415627 0.3537623 1 1.073023
C8 C 0 0.9470959 0.4765128 0.3246339 1 2.642685
H8 H 0 0.9757596 0.4931334 0.2782698 1 2.443714
N4 N 0 0.9257592 0.5128801 0.3639248 1 1.073023
C9 C 0 0.8849773 0.4710565 0.4268024 1 2.642685
C10 C 0 0.8479565 0.4813196 0.4921085 1 2.642685
H10 D 0 0.8489627 0.5219974 0.4970878 1 2.443714
C11 C 0 0.8844874 0.4114861 0.421933 1 2.642685
C12 C 0 0.846323 0.3568804 0.4799642 1 2.642685
H12 D 0 0.8463899 0.3165633 0.4763166 1 2.443714
C13 C 0 0.8112197 0.4302819 0.5467255 1 2.642685
H13 D 0 0.7864615 0.4365786 0.5886551 1 2.443714
C14 C 0 0.8094813 0.3678036 0.541982 1 2.642685
H14 D 0 0.7836027 0.333907 0.5803315 1 2.443714
Zn1 Zn 0 0.93425 0.32844 0.32063 1 0.8961601
Cg5 C 0 0.88976 0.17879 0.7645 0.5348 2.642685
Og5a O 0 0.9225097 0.21458536 0.8185740 0.5348 2.642685
Og5b O 0 0.8613025 0.14488279 0.7067945 0.5348 2.642685
Cg8 C 0 0.96078 0.08298 0.85952 0.3498 2.642685
Og8a O 0 0.95926986 0.036239 0.8901129 0.3498 2.642685
Og8b O 0 0.92683797 0.104637 0.8389013 0.3498 2.642685
_database_code_depnum_ccdc_archive 'CCDC 973357'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
_chemical_name_mineral           D-ZIF-7(CO2)
_cell_length_a                   22.876(15)
_cell_length_b                   22.876(15)
_cell_length_c                   15.662(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7098(11)
_symmetry_space_group_name_H-M   R-3
_diffrn_ambient_temperature      300
_diffrn_environment              CO2(100kPa)
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, z'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
N1 N 0 0.9730017 0.3009117 0.4279638 1 1.073023
C1 C 0 0.999692 0.3431758 0.4935909 1 2.642685
H1 H 0 0.9961329 0.3817684 0.4988026 1 2.443714
N3 N 0 1.03212 0.3267213 0.5519125 1 1.073023
C2 C 0 0.990976 0.2516268 0.4426183 1 2.642685
C3 C 0 0.9771519 0.1947614 0.3969457 1 2.642685
H3 D 0 0.9531517 0.1840268 0.3460248 1 2.443714
C4 C 0 1.000644 0.1548119 0.4296671 1 2.642685
H4 D 0 0.9925641 0.1163087 0.3999452 1 2.443714
C5 C 0 1.036753 0.1704086 0.5078527 1 2.642685
H5 D 0 1.052013 0.1421067 0.5280005 1 2.443714
C6 C 0 1.026849 0.2672082 0.5202214 1 2.642685
C7 C 0 1.049607 0.2262726 0.5540056 1 2.642685
H7 D 0 1.07255 0.2363077 0.6058244 1 2.443714
N2 N 0 0.9307543 0.4107541 0.3799728 1 1.073023
C8 C 0 0.94771 0.4707715 0.3496501 1 2.642685
H8 H 0 0.9770001 0.4890974 0.3036503 1 2.443714
N4 N 0 0.9213114 0.503742 0.3872039 1 1.073023
C9 C 0 0.881374 0.4602793 0.4501021 1 2.642685
C10 C 0 0.8405138 0.4669663 0.5139971 1 2.642685
H10 D 0 0.8377167 0.5059671 0.517799 1 2.443714
C11 C 0 0.8864611 0.4032682 0.4470106 1 2.642685
C12 C 0 0.8505336 0.3478072 0.5055305 1 2.642685
H12 D 0 0.8544002 0.3092576 0.5031001 1 2.443714
C13 C 0 0.8058097 0.4150319 0.5690303 1 2.642685
H13 D 0 0.7785655 0.4189535 0.6100232 1 2.443714
C14 C 0 0.809855 0.3551257 0.5661046 1 2.642685
H14 D 0 0.7852199 0.320506 0.6046836 1 2.443714
Zn1 Zn 0 0.93462(62) 0.32777(87) 0.31901(81) 1 0.8961601
Cg5 C 0 0.8085689 0.136055561 0.612380 0.681(15) 2.642685
Og5a O 0 0.8155169 0.09523192 0.647739 0.681(15) 2.642685
Og5b O 0 -0.04174313 0.4679351 1.090477 0.681(15) 2.642685
Cg8 C 0 0.6976035 0.252135 0.4293935 0.264(24) 2.642685
Og8a O 0 0.70513054 0.219639 0.3782250 0.264(24) 2.642685
Og8b O 0 0.70286840 0.262151 0.5025597 0.264(24) 2.642685
_database_code_depnum_ccdc_archive 'CCDC 973358'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4
_chemical_name_mineral           D-ZIF-7(CO2)
_cell_length_a                   22.9463(49)
_cell_length_b                   22.9463(49)
_cell_length_c                   15.7127(52)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7164.8(38)
_symmetry_space_group_name_H-M   R-3
_diffrn_ambient_temperature      300
_diffrn_environment              CO2(200kPa)

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+y, -x, z'
'-y, x-y, z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, z'
'-x-1/3, -y+1/3, -z+1/3'
'-x+y-1/3, -x+1/3, z+1/3'
'-y-1/3, x-y+1/3, z+1/3'
'y-1/3, -x+y+1/3, -z+1/3'
'x-y-1/3, x+1/3, -z+1/3'
'x-1/3, y+1/3, z+1/3'
'-x+1/3, -y-1/3, -z-1/3'
'-x+y+1/3, -x-1/3, z-1/3'
'-y+1/3, x-y-1/3, z-1/3'
'y+1/3, -x+y-1/3, -z-1/3'
'x-y+1/3, x-1/3, -z-1/3'
'x+1/3, y-1/3, z-1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
N1 N 0 0.9683949 0.3161365 0.4263573 1 1.073023
C1 C 0 0.9936235 0.3590609 0.4912195 1 2.642685
H1 H 0 0.9874519 0.3959965 0.4962398 1 2.443714
N3 N 0 1.028579 0.3458136 0.5490616 1 1.073023
C2 C 0 0.9902757 0.2700167 0.4410289 1 2.642685
C3 C 0 0.9794231 0.2140452 0.3959865 1 2.642685
H3 D 0 0.9550016 0.2017457 0.3455743 1 2.443714
C4 C 0 1.00652 0.1774083 0.4285488 1 2.642685
H4 D 0 1.000499 0.1396041 0.3992346 1 2.443714
C5 C 0 1.043313 0.1953921 0.5059671 1 2.642685
H5 D 0 1.061061 0.1693227 0.5260282 1 2.443714
C6 C 0 1.026822 0.2879658 0.5178694 1 2.642685
C7 C 0 1.053239 0.2503396 0.551505 1 2.642685
H7 D 0 1.076627 0.2619026 0.6028285 1 2.443714
N2 N 0 0.920837 0.4159703 0.3505266 1 1.073023
C8 C 0 0.9382332 0.4765454 0.3226395 1 2.642685
H8 H 0 0.9644064 0.4941109 0.2740961 1 2.443714
N4 N 0 0.9168783 0.5112022 0.366402 1 1.073023
C9 C 0 0.8802707 0.46841 0.4313173 1 2.642685
C10 C 0 0.8453668 0.4767971 0.5012937 1 2.642685
H10 D 0 0.8448831 0.5166795 0.508541 1 2.443714
C11 C 0 0.8821084 0.4100487 0.4230195 1 2.642685
C12 C 0 0.8484809 0.3548564 0.4820538 1 2.642685
H12 D 0 0.8501135 0.3153755 0.4760421 1 2.443714
C13 C 0 0.8128669 0.4251631 0.556965 1 2.642685
H13 D 0 0.7894592 0.4302169 0.6019843 1 2.443714
C14 C 0 0.8135621 0.3638979 0.5487599 1 2.642685
H14 D 0 0.7905724 0.3295387 0.5879722 1 2.443714
Zn1 Zn 0 0.93335 0.33251 0.3271 1 0.8961601
Cg5 C 0 0.88370 0.19287 0.69011 0.6807 2.642685
Og5a O 0 0.895877 0.227205238 0.6307169 0.6807 2.642685
Og5b O 0 0.8717697 0.15876892 0.749798 0.6807 2.642685
Cg8 C 0 0.73984 0.33127 0.27819 0.2487 2.642685
Og8a O 0 0.79175101 0.35065767 0.3109881 0.2487 2.642685
Og8b O 0 0.69105084 0.2987825 0.2390555 0.2487 2.642685
_database_code_depnum_ccdc_archive 'CCDC 973359'