# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UT120_CO2_NEWSITE_publ
_database_code_depnum_ccdc_archive 'CCDC 1881280'
_audit_update_record             
;
2018-11-25 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2017-11-21T11:32

_pd_phase_name                   UTSA_120_CO2
_cell_length_a                   15.1068(13)
_cell_length_b                   15.1068
_cell_length_c                   7.9980(8)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1825.3(4)
_cell_measurement_temperature    300
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,+x,+z
3 -x,-y,+z
4 +y,-x,+z
5 -x,+y,+z
6 -y,-x,+z
7 +x,-y,+z
8 +y,+x,+z
-1 -x,-y,-z
-2 +y,-x,-z
-3 +x,+y,-z
-4 -y,+x,-z
-5 +x,-y,-z
-6 +y,+x,-z
-7 -x,+y,-z
-8 -y,-x,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/2,+x+1/2,+z+1/2
103 -x+1/2,-y+1/2,+z+1/2
104 +y+1/2,-x+1/2,+z+1/2
105 -x+1/2,+y+1/2,+z+1/2
106 -y+1/2,-x+1/2,+z+1/2
107 +x+1/2,-y+1/2,+z+1/2
108 +y+1/2,+x+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/2,-x+1/2,-z+1/2
-103 +x+1/2,+y+1/2,-z+1/2
-104 -y+1/2,+x+1/2,-z+1/2
-105 +x+1/2,-y+1/2,-z+1/2
-106 +y+1/2,+x+1/2,-z+1/2
-107 -x+1/2,+y+1/2,-z+1/2
-108 -y+1/2,-x+1/2,-z+1/2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity

C C1 0.0371(4) 0.1795(4) 0.3718(4) 0.5 Uiso 0.04341 32
C C2 0.0396(4) 0.2714(4) 0.3693(4) 0.5 Uiso 0.04341 32
H H3 0.0639(7) 0.1402(4) 0.2694(7) 0.5 Uiso 0.06939 32
H H4 0.0701(7) 0.3053(4) 0.2640(8) 0.5 Uiso 0.06939 32
N N5 0.07009(16) 0.4567(4) 0.5531(8) 0.5 Uiso 0.10782 32
N N6 0.0 0.1351(4) 0.5 1.0 Uiso 0.02147 8
C C7 0.0 0.3181(4) 0.5 1.0 Uiso 0.05838 8
C C8 0.0 0.4158(4) 0.5 1.0 Uiso 0.06021 8
Cu Cu9 0.0 0.0 0.5 1.0 Uiso 0.02439 2
Si Si10 0.0 0.0 0.0 1.0 Uiso 0.04395 2
F F11 0.0 0.0 0.2249(31) 1.0 Uiso 0.02965 4
F F12 0.0791(11) 0.0791(11) 0.0 1.0 Uiso 0.15095 8
C Cc 0.2292(29) 0.181(4) 0.0 0.326(18) Uiso 0.19027 16
O Oc1a 0.2226(29) 0.161(14) 0.144(7) 0.092(9) Uiso 0.19027 32
O Oc1b 0.2358(30) 0.201(15) -0.144(7) 0.092(9) Uiso 0.19027 32
O Oc2a 0.198(7) 0.252(4) 0.00160(12) 0.071(8) Uiso 0.13807 32
O Oc2b 0.261(6) 0.110(6) -0.00160(12) 0.071(8) Uiso 0.13807 32

_chemical_formula_sum            'C26.60 H16.00 Cu F6 N12.00 O5.20 Si'
_chemical_formula_weight         792.47
_cell_formula_units_Z            2

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

C1 C2 1.38873(12) . 1_555 N
C1 H3 1.08945(7) . 1_555 N
C1 N6 1.34715(9) . 1_555 N
C2 C7 1.39551(9) . 1_555 N
C2 H4 1.08785(7) . 1_555 N
N5 C8 1.29717(10) . 1_555 N
N5 N5 1.309(11) . 7_565 N
N6 Cu9 2.042(5) . 1_555 N
C7 C8 1.47681(13) . 1_555 N
C8 N5 1.29717(10) . 1_555 N
Cu9 F11 2.200(25) . 1_555 N
Si10 F11 1.799(25) . 1_555 N
Si10 F12 1.690(24) . 1_555 N
Cc Oc1a 1.1919(10) . 1_555 N
Cc Oc1b 1.1919(10) . 1_555 N
Cc Oc2a 1.17510(35) . 1_555 N
Cc Oc2b 1.17510(35) . 1_555 N

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C7 C2 120.3392(25) 1_555 . 1_555 N
C7 C8 N5 118.4166(4) 1_555 . 1_555 N
N5 C8 N5 109.4(4) 1_555 . 5_555 N
N5 C8 N5 123.1668(9) 1_555 . -7_556 N
C7 C2 C1 118.8498(25) 1_555 . 1_555 N
C7 C2 H4 121.600(5) 1_555 . 1_555 N
C1 C2 H4 119.5187(23) 1_555 . 1_555 N
C2 C1 H3 121.5625(28) 1_555 . 1_555 N
C2 C1 N6 121.2980(24) 1_555 . 1_555 N
H3 C1 N6 117.130(5) 1_555 . 1_555 N
C1 N6 C1 49.2(5) 1_555 . 5_555 N
C1 N6 Cu9 119.8343(25) 1_555 . 1_555 N
C8 N5 N5 118.4166(4) 1_555 . 7_565 N
N6 Cu9 N6 90.0 1_555 . 2_555 N
N6 Cu9 N6 180.0 1_555 . 3_555 N
N6 Cu9 N6 90.0 1_555 . 4_555 N
N6 Cu9 F11 90.0 1_555 . 1_555 N
N6 Cu9 F11 90.0 1_555 . -1_556 N
F11 Cu9 F11 180.0 1_555 . -1_556 N
F11 Si10 F11 180.0 1_555 . -1_555 N
F11 Si10 F12 90.0 1_555 . 1_555 N
F11 Si10 F12 90.0 1_555 . 2_555 N
F11 Si10 F12 90.0 1_555 . 3_555 N
F11 Si10 F12 90.0 1_555 . 4_555 N
Cu9 F11 Si10 180.0 1_555 . 1_555 N
Oc1a Cc Oc1b 180.0 1_555 . 1_555 N
Oc2a Cc Oc2b 180.0 1_555 . 1_555 N

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
C 53.198 0.6646 International_Tables_Vol_C
H 32.0 -0.3739 International_Tables_Vol_C
N 24.0 0.9360 International_Tables_Vol_C
Cu 2.0 0.7718 International_Tables_Vol_C
Si 2.0 0.4149 International_Tables_Vol_C
F 12.0 0.5654 International_Tables_Vol_C
O 10.395 0.5803 International_Tables_Vol_C
_diffrn_radiation_probe          neutron
_diffrn_measurement_device_type  'BT-1 neutron powder diffractometer'
_diffrn_radiation_wavelength     2.0775
_diffrn_ambient_temperature      300
_pd_proc_ls_prof_R_factor        0.0198
_pd_proc_ls_prof_wR_factor       0.0238
_pd_proc_ls_prof_wR_expected     0.0229
_refine_ls_R_Fsqd_factor         0.18664
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_info_datetime           2017-11-21T11:32:03
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        166.25
_pd_meas_2theta_range_inc        0.05
_pd_proc_2theta_range_min        2.9738
_pd_proc_2theta_range_max        166.2238
_pd_proc_2theta_range_inc        0.05
_pd_meas_number_of_points        3266
_pd_proc_number_of_points        3266
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.02
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     14
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_number_restraints     1
_refine_ls_matrix_type           full
_reflns_number_total             249
_reflns_limit_h_min              0
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              7
_reflns_d_resolution_high        1.077
_reflns_d_resolution_low         10.682
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_chemical_name_systematic        UTSA-120
_exptl_crystal_colour            Pink
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UTSA-120a_publ
_database_code_depnum_ccdc_archive 'CCDC 1882294'
_audit_update_record             
;
2018-11-30 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2017-11-16T10:29

_pd_phase_name                   UTSA-120a
_cell_length_a                   15.1230(11)
_cell_length_b                   15.123
_cell_length_c                   7.8349(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     1791.89(34)
_cell_measurement_temperature    296
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,+x,+z
3 -x,-y,+z
4 +y,-x,+z
5 -x,+y,+z
6 -y,-x,+z
7 +x,-y,+z
8 +y,+x,+z
-1 -x,-y,-z
-2 +y,-x,-z
-3 +x,+y,-z
-4 -y,+x,-z
-5 +x,-y,-z
-6 +y,+x,-z
-7 -x,+y,-z
-8 -y,-x,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/2,+x+1/2,+z+1/2
103 -x+1/2,-y+1/2,+z+1/2
104 +y+1/2,-x+1/2,+z+1/2
105 -x+1/2,+y+1/2,+z+1/2
106 -y+1/2,-x+1/2,+z+1/2
107 +x+1/2,-y+1/2,+z+1/2
108 +y+1/2,+x+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/2,-x+1/2,-z+1/2
-103 +x+1/2,+y+1/2,-z+1/2
-104 -y+1/2,+x+1/2,-z+1/2
-105 +x+1/2,-y+1/2,-z+1/2
-106 +y+1/2,+x+1/2,-z+1/2
-107 -x+1/2,+y+1/2,-z+1/2
-108 -y+1/2,-x+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity

C C1 0.03646(25) 0.17935(24) 0.36850(25) 0.5 Uiso 0.03303 32
C C2 0.03889(25) 0.27114(24) 0.36585(27) 0.5 Uiso 0.03303 32
H H3 0.0628(4) 0.14012(24) 0.2635(4) 0.5 Uiso 0.05742 32
H H4 0.0689(5) 0.30497(24) 0.2579(5) 0.5 Uiso 0.05742 32
N N5 0.07026(10) 0.45622(24) 0.5530(5) 0.5 Uiso 0.14714 32
N N6 0.0 0.13504(24) 0.5 1.0 Uiso 0.02353 8
C C7 0.0 0.31775(24) 0.5 1.0 Uiso 0.027 8
C C8 0.0 0.41541(24) 0.5 1.0 Uiso 0.06222 8
Cu Cu9 0.0 0.0 0.5 1.0 Uiso 0.01374 2
Si Si10 0.0 0.0 0.0 1.0 Uiso 0.04767 2
F F11 0.0 0.0 0.2240(20) 1.0 Uiso 0.01715 4
F F12 0.0784(7) 0.0784(7) 0.0 1.0 Uiso 0.09725 8

_chemical_formula_sum            'C24.00 H16.00 Cu F6 N12.00 Si'
_chemical_formula_weight         678.10
_cell_formula_units_Z            2

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

C1 C2 1.38875(10) . 1_555 N
C1 H3 1.08944(5) . 1_555 N
C1 N6 1.34714(7) . 1_555 N
C2 C7 1.39552(7) . 1_555 N
C2 H4 1.08784(5) . 1_555 N
N5 C8 1.29716(9) . 1_555 N
N5 N5 1.324(7) . 7_565 N
N6 Cu9 2.042(4) . 1_555 N
C7 C8 1.47680(11) . 1_555 N
C8 N5 1.29716(9) . 1_555 N
Cu9 F11 2.163(16) . 1_555 N
Si10 F11 1.755(16) . 1_555 N
Si10 F12 1.677(15) . 1_555 N

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C7 C2 120.3390(19) 1_555 . 1_555 N
C7 C8 N5 118.41650(30) 1_555 . 1_555 N
N5 C8 N5 110.00(23) 1_555 . 5_555 N
N5 C8 N5 123.1669(6) 1_555 . -7_556 N
C7 C2 C1 118.8495(20) 1_555 . 1_555 N
C7 C2 H4 121.601(4) 1_555 . 1_555 N
C1 C2 H4 119.5185(18) 1_555 . 1_555 N
C2 C1 H3 121.5617(22) 1_555 . 1_555 N
C2 C1 N6 121.2979(19) 1_555 . 1_555 N
H3 C1 N6 117.131(4) 1_555 . 1_555 N
C1 N6 C1 120.332(4) 1_555 . -7_556 N
C1 N6 Cu9 119.8340(19) 1_555 . 1_555 N
C8 N5 N5 118.41660(30) 1_555 . 7_565 N
N6 Cu9 N6 90.0 1_555 . 2_555 N
N6 Cu9 N6 180.0 1_555 . 3_555 N
N6 Cu9 N6 90.0 1_555 . 4_555 N
N6 Cu9 F11 90.0 1_555 . 1_555 N
N6 Cu9 F11 90.0 1_555 . -1_556 N
F11 Cu9 F11 180.0 1_555 . -1_556 N
F11 Si10 F11 180.0 1_555 . -1_555 N
F11 Si10 F12 90.0 1_555 . 1_555 N
F11 Si10 F12 90.0 1_555 . 2_555 N
F11 Si10 F12 90.0 1_555 . 3_555 N
F11 Si10 F12 90.0 1_555 . 4_555 N
F12 Si10 F12 90.0 1_555 . 2_555 N
F12 Si10 F12 180.0 1_555 . 3_555 N
F12 Si10 F12 90.0 1_555 . 4_555 N
Cu9 F11 Si10 180.0 1_555 . 1_555 N

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
C 48.0 0.6646 International_Tables_Vol_C
H 32.0 -0.3739 International_Tables_Vol_C
N 24.0 0.9360 International_Tables_Vol_C
Cu 2.0 0.7718 International_Tables_Vol_C
Si 2.0 0.4149 International_Tables_Vol_C
F 12.0 0.5654 International_Tables_Vol_C
_diffrn_radiation_probe          neutron
_diffrn_measurement_device_type  'BT-1 neutron powder diffractometer'
_diffrn_radiation_wavelength     2.0775
_diffrn_ambient_temperature      296
_pd_proc_ls_prof_R_factor        0.0170
_pd_proc_ls_prof_wR_factor       0.0207
_pd_proc_ls_prof_wR_expected     0.0138
_refine_ls_R_Fsqd_factor         0.09273
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_info_datetime           2017-11-16T10:29:07
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        166.25
_pd_meas_2theta_range_inc        0.05
_pd_proc_2theta_range_min        3.0044
_pd_proc_2theta_range_max        166.2544
_pd_proc_2theta_range_inc        0.05
_pd_meas_number_of_points        3266
_pd_proc_number_of_points        3266
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     8
_refine_ls_goodness_of_fit_all   1.50
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
_reflns_number_total             246
_reflns_limit_h_min              0
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              7
_reflns_d_resolution_high        1.074
_reflns_d_resolution_low         10.694
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_chemical_name_systematic        UTSA-120
