data_KCO2P21N_publ

_pd_block_id
  2019-08-09T12:23|KCO2P21N|ceak|stadip

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-08-09T12:23
_audit_author_name                     ceak
_audit_update_record
; 2019-08-09T12:23  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# Title:                                                                     #
# Framework flexibility-driven CO2 adsorption on a zeolite                   #
#                                                                            #
# Authors:                                                                   #
# H.J. Choi, J.G. Min, S.H. Ahn, J. Shin, S. Radhakrishnan,                  #
# C. Vinod Chandran, R.G. Bell, E. Breynaert, S.B. Hong, C.E.A. Kirschhock   #
#                                                                            #
# Sample: K-GIS-3.0 loaded with CO2                                          #
#=============================================================================

_refine_ls_shift/su_max                1.72
_refine_ls_shift/su_mean               0.65
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           148
_refine_ls_goodness_of_fit_all         2.06
_refine_ls_matrix_type                 full

_pd_phase_name                         KgisCO2
_cell_length_a                         9.70971(33)
_cell_length_b                         9.85896(30)
_cell_length_c                         9.89319(20)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.3990(35)
_cell_angle_gamma                      90.0
_cell_volume                           947.03(5)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/n 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
O 
O1      0.7564(8)    0.0041(9)    0.0809(4)    1.0        Uiso   0.010(3)      4
O                                                                     
O2      0.3900(4)    0.4958(4)    0.9803(5)    1.0        Uiso   0.007(4)      4
O                                                                     
O3      0.5812(7)    0.6613(7)    0.2391(4)    1.0        Uiso   0.013(6)      4
O                                                                     
O4      0.6047(7)    0.3488(7)    0.2419(4)    1.0        Uiso   0.012(7)      4
O                                                                     
O5      0.0084(4)    0.1171(4)    0.9930(3)    1.0        Uiso   0.017(3)      4
O                                                                     
O6      0.5091(5)    0.2515(7)    0.0060(3)    1.0        Uiso   0.009(6)      4
O                                                                     
O7      0.2390(9)    0.2662(9)    0.9507(5)    1.0        Uiso   0.018(8)      4
O                                                                     
O8      0.7800(9)    0.2878(9)    0.0427(6)    1.0        Uiso   0.013(3)      4
Si                                                                    
Si1     0.1268(7)    0.1524(5)    0.5771(7)    1.0        Uiso   0.009(2)      4
Si                                                                    
Si2     0.6486(5)    0.3673(6)    0.4018(7)    1.0        Uiso   0.008(4)      4
Al                                                                    
Al3     0.1344(5)    0.8581(6)    0.9056(7)    1.0        Uiso   0.012(2)      4
Si                                                                    
Si4     0.6109(7)    0.6623(4)    0.0754(7)    1.0        Uiso   0.009(9)      4
K                                                                     
K       0.276(4)     0.254(1)     0.263(3)     1.0        Uiso   0.015(3)      4
C 
CO1    -0.042(3)     0.458(3)     0.635(2)     1.0        Uiso   0.022(5)      4
O 
OC1    -0.151(7)     0.497(6)     0.661(4)     1.0        Uiso   0.045(10)     4
O 
OC2     0.067(7)      0.419(6)    0.610(4)     1.0        Uiso   0.045(10)     4


_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.9
_diffrn_radiation_wavelength           1.5177
_pd_proc_ls_prof_R_factor              0.0467
_pd_proc_ls_prof_wR_factor             0.0639
_pd_proc_ls_prof_wR_expected           0.0318
_refine_ls_R_Fsqd_factor               0.12884
_pd_calc_method                        "Rietveld Refinement"

_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              125.5
_pd_meas_2theta_range_inc              0.02
_pd_proc_2theta_range_min              4.96545
_pd_proc_2theta_range_max              125.46545
_pd_proc_2theta_range_inc              0.02

_pd_meas_number_of_points              6026
_pd_proc_number_of_points              6026

_reflns_number_total                   1239
_reflns_limit_h_min                    0
_reflns_limit_h_max                    10
_reflns_limit_k_min                    0
_reflns_limit_k_max                    10
_reflns_limit_l_min                    -10
_reflns_limit_l_max                    10
_reflns_d_resolution_high              0.929
_reflns_d_resolution_low               6.983
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#


data_KGISDEHYD_publ

_pd_block_id
  2019-08-09T11:15|KGISDEHYD|ceak|stadip

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-08-09T11:15
_audit_author_name                     ceak
_audit_update_record
; 2019-08-09T11:15  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# Title:                                                                     #
# Framework flexibility-driven CO2 adsorption on a zeolite                   #
#                                                                            #
# Authors:                                                                   #
# H.J. Choi, J.G. Min, S.H. Ahn, J. Shin, S. Radhakrishnan,                  #
# C. Vinod Chandran, R.G. Bell, E. Breynaert, S.B. Hong, C.E.A. Kirschhock   #
#                                                                            #
# Sample: K-GIS-3.0 dehydrated                                               #
#=============================================================================

_refine_ls_shift/su_max                1.72
_refine_ls_shift/su_mean               0.70
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           90
_refine_ls_goodness_of_fit_all         1.99
_refine_ls_matrix_type                 full

_pd_phase_name                         Kgisdehyd
_cell_length_a                         8.570(5)
_cell_length_b                         9.461(5)
_cell_length_c                         10.517(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.207(6)
_cell_angle_gamma                      90.0
_cell_volume                           852.7(14)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/n 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Al
Al3     0.5615(3)    0.6980(4)    0.3699(5)    1.0        Uiso   0.069(2)      4
O                                                                     
O1      0.7538(7)    0.7421(4)    0.3792(5)    1.0        Uiso   0.037(4)      4
O                                                                     
O2      0.7477(7)    0.3167(8)    0.3173(4)    1.0        Uiso   0.037(6)      4
O                                                                     
O3      0.5372(4)    0.5284(5)    0.3206(5)    1.0        Uiso   0.027(6)      4
O                                                                     
O4      0.9527(4)    0.5212(4)    0.3785(7)    1.0        Uiso   0.032(3)      4
O                                                                     
O5      0.4594(6)    0.8111(6)    0.2763(6)    1.0        Uiso   0.021(5)      4
O                                                                     
O6      1.0394(2)    0.7730(8)    0.2771(6)    1.0        Uiso   0.038(6)      4
O                                                                     
O7      0.9894(6)    0.2560(2)    0.4724(6)    1.0        Uiso   0.033(3)      4
O                                                                     
O8      0.5036(4)    0.2941(5)    0.4769(5)    1.0        Uiso   0.022(2)      4
Si                                                                    
Si1     0.9326(4)    0.3511(5)    0.3487(4)    1.0        Uiso   0.017(2)      4
Si                                                                    
Si2     0.9382(6)    0.6944(3)    0.3900(4)    1.0        Uiso   0.018(2)      4
Si                                                                    
Si4     0.5604(3)    0.3554(4)    0.3361(8)    1.0        Uiso   0.011(3)      4
K                                                                     
K1      0.753(2)     0.932(1)     0.6496(9)    0.97(8)    Uiso   0.027(5)      4

_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.9
_diffrn_radiation_wavelength           0.9
_pd_proc_ls_prof_R_factor              0.0548
_pd_proc_ls_prof_wR_factor             0.0907
_pd_proc_ls_prof_wR_expected           0.0316
_refine_ls_R_Fsqd_factor               0.1060
_pd_calc_method                        "Rietveld Refinement"

_pd_meas_2theta_range_min              5.01
_pd_meas_2theta_range_max              59.93281
_pd_meas_2theta_range_inc              0.01655
_pd_proc_2theta_range_min              4.97589
_pd_proc_2theta_range_max              59.8987
_pd_proc_2theta_range_inc              0.01655

_pd_meas_number_of_points              3320
_pd_proc_number_of_points              3320

_reflns_number_total                   1193
_reflns_limit_h_min                    0
_reflns_limit_h_max                    9
_reflns_limit_k_min                    0
_reflns_limit_k_max                    10
_reflns_limit_l_min                    -12
_reflns_limit_l_max                    12
_reflns_d_resolution_high              0.909
_reflns_d_resolution_low               7.034
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

data_KGISHYD_publ

_pd_block_id
  2019-08-14T11:19|KGISHYD|ceak|stadip

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-08-14T11:19
_audit_author_name                     ceak
_audit_update_record
; 2019-08-14T11:19  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# Title:                                                                     #
# Framework flexibility-driven CO2 adsorption on a zeolite                   #
#                                                                            #
# Authors:                                                                   #
# H.J. Choi, J.G. Min, S.H. Ahn, J. Shin, S. Radhakrishnan,                  #
# C. Vinod Chandran, R.G. Bell, E. Breynaert, S.B. Hong, C.E.A. Kirschhock   #
#                                                                            #
# Sample: K-GIS-3.0 hydrated                                                 #
#=============================================================================

_refine_ls_shift/su_max                1.25
_refine_ls_shift/su_mean               0.12
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           70
_refine_ls_goodness_of_fit_all         1.83
_refine_ls_matrix_type                 full

_pd_phase_name                         Kgishyd
_cell_length_a                         9.6692(4)
_cell_length_b                         9.87776(34)
_cell_length_c                         9.8596(4)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.001(6)
_cell_angle_gamma                      90.0
_cell_volume                           941.69(10)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/n 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+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
O 
O1      0.8761(4)   -0.0017(2)    0.0141(3)    1.0        Uiso   0.020(2)      4
O 
O2      0.2621(8)    0.5013(6)    0.9192(2)    1.0        Uiso   0.021(4)      4
O 
O3      0.5892(2)    0.6492(2)    0.2569(6)    1.0        Uiso   0.018(3)      4
O 
O4      0.5892(2)    0.3500(2)    0.2584(6)    1.0        Uiso   0.021(5)      4
O 
O5     -0.0006(2)    0.2461(8)   -0.0008(9)    1.0        Uiso   0.023(2)      4
O 
O6      0.4989(2)    0.3818(3)    0.0012(8)    1.0        Uiso   0.015(2)      4
O 
O7      0.2733(8)    0.2297(7)    0.9482(6)    1.0        Uiso   0.022(3)      4
O 
O8      0.7233(7)    0.2272(6)    0.0520(6)    1.0        Uiso   0.015(5)      4
Si
T1      0.1373(5)    0.1356(7)    0.5981(9)    1.0        Uiso   0.016(3)      4
Si
T2      0.6215(3)    0.3431(4)    0.4229(8)    1.0        Uiso   0.012(7)      4
Al
Al3     0.1226(2)    0.8448(4)    0.9229(8)    1.0        Uiso   0.007(5)      4
Si
T4      0.6387(5)    0.6341(9)    0.0971(9)    1.0        Uiso   0.008(6)      4
O 
ow      0.7785(3)    0.0090(8)    0.6552(4)    0.982(4)   Uiso   0.024(5)      4
K 
K1      0.0          0.5          0.0          1.0        Uiso   0.02(2)       2
K 
K2      0.3426(9)    0.7296(8)    0.2171(5)    0.491(4)   Uiso   0.03(1)       4
O 
ow2     0.6004(5)    0.9983(4)    0.7807(2)    1.012(2)   Uiso   0.02(5)       4
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           1.5175
_pd_proc_ls_prof_R_factor              0.0696
_pd_proc_ls_prof_wR_factor             0.0783
_pd_proc_ls_prof_wR_expected           0.0391
_refine_ls_R_Fsqd_factor               0.0905

_pd_meas_2theta_range_min              7.0
_pd_meas_2theta_range_max              127.5
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              7.00
_pd_proc_2theta_range_max              127.50
_pd_proc_2theta_range_inc              0.01

_pd_meas_number_of_points              12051
_pd_proc_number_of_points              12051

_reflns_number_total                   314
_reflns_limit_h_min                    0
_reflns_limit_h_max                    10
_reflns_limit_k_min                    0
_reflns_limit_k_max                    10
_reflns_limit_l_min                    0
_reflns_limit_l_max                    10
_reflns_d_resolution_high              0.924
_reflns_d_resolution_low               6.909
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#


data_NACO2P21N_publ

_pd_block_id
  2019-08-06T09:23|NACO2P21N|ceak|stadip

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-08-06T09:23
_audit_author_name                     ceak
_audit_update_record
; 2019-08-06T09:23  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# Title:                                                                     #
# Framework flexibility-driven CO2 adsorption on a zeolite                   #
#                                                                            #
# Authors:                                                                   #
# H.J. Choi, J.G. Min, S.H. Ahn, J. Shin, S. Radhakrishnan,                  #
# C. Vinod Chandran, R.G. Bell, E. Breynaert, S.B. Hong, C.E.A. Kirschhock   #
#                                                                            #
# Sample: Na-GIS-3.0 loaded with CO2                                         #
#=============================================================================

_refine_ls_shift/su_max                1.65
_refine_ls_shift/su_mean               0.55
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           84
_refine_ls_goodness_of_fit_all         2.21
_refine_ls_matrix_type                 full

_pd_phase_name                         NagisCO2
_cell_length_a                         9.4065(5)
_cell_length_b                         10.0774(4)
_cell_length_c                         9.2431(4)
_cell_angle_alpha                      90
_cell_angle_beta                       90.489(6)
_cell_angle_gamma                      90
_cell_volume                           876.14(9)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/n 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Si 
Si1     0.4131(3)      0.1851(2)       0.0907(4)  1.0    Uiso   0.019(8)      4
Al    
Al2     0.4154(4)      0.3991(9)       0.3152(6)  1.0    Uiso   0.018(3)      4
Si    
Si3     0.0825(1)      0.3996(2)       0.3184(3)  1.0    Uiso   0.016(6)      4
Si    
Si4     0.0803(6)      0.1868(3)       0.0968(5)  1.0    Uiso   0.012(2)      4
O    
O1      0.2414(8)      0.3731(0)       0.3542(3)  1.0    Uiso   0.017(3)      4
O    
O2      0.2472(4)      0.1900(6)       0.0591(5)  1.0    Uiso   0.016(4)      4
O    
O3      0.0362(8)      0.3294(6)       0.1685(6)  1.0    Uiso   0.014(6)      4
O    
O4      0.4661(7)      0.3168(3)       0.1614(7)  1.0    Uiso   0.0567       4
O    
O5      0.0470(7)      0.5569(9)       0.3076(1)  1.0    Uiso   0.011(6)      4
O     
O6      0.5011(2)      0.3218(5)       0.4501(5)  1.0    Uiso   0.013(6)      4
O     
O7      0.4831(7)      0.1653(8)       0.9371(1)  1.0    Uiso   0.013(4)      4
O     
O8      0.0490(5)      0.0662(4)       0.2017(8)  1.0    Uiso   0.012(4)      4
Na      
Na1     0.500000       0.500000        0.000000   1.0    Uiso   0.025         4
Na      
Na2     0.7249(5)      0.500000       -0.6003(2)  0.5    Uiso   0.025         4
C       
Co1     0.249(3)       0.349(1)        0.898(3)   0.5    Uiso   0.025         4
C       
Co2     0.249(3)       0.650(1)        0.898(3)   0.5    Uiso   0.025         4
O       
Oc1     0.252(6)       0.758(4)        0.849(8)   0.5    Uiso   0.025         4
O       
Oc2     0.245(9)       0.543(4)        0.946(2)   0.5    Uiso   0.025         2
O       
Oc3     0.252(6)       0.241(5)        0.849(8)   0.5    Uiso   0.025         4
O       
Oc4     0.245(9)       0.456(5)        0.946(2)   0.5    Uiso   0.025         4

_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.9
_diffrn_radiation_wavelength           0.9
_pd_proc_ls_prof_R_factor              0.0374
_pd_proc_ls_prof_wR_factor             0.0697
_pd_proc_ls_prof_wR_expected           0.0115
_refine_ls_R_Fsqd_factor               0.1145
_pd_calc_method                        "Rietveld Refinement"

_pd_meas_2theta_range_min              3.4
_pd_meas_2theta_range_max              59.92797
_pd_meas_2theta_range_inc              0.01655
_pd_proc_2theta_range_min              3.37409
_pd_proc_2theta_range_max              59.90206
_pd_proc_2theta_range_inc              0.01655

_pd_meas_number_of_points              3417
_pd_proc_number_of_points              3417

_reflns_number_total                   1290
_reflns_limit_h_min                    0
_reflns_limit_h_max                    10
_reflns_limit_k_min                    0
_reflns_limit_k_max                    10
_reflns_limit_l_min                    -11
_reflns_limit_l_max                    11
_reflns_d_resolution_high              0.897
_reflns_d_resolution_low               6.902
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#


data_NaDEHYDP21N_publ

_pd_block_id
  2019-08-08T12:43|NaDEHYDP21N|ceak|stadip

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-08-08T12:43
_audit_author_name                     ceak
_audit_update_record
; 2019-08-08T12:43  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# Title:                                                                     #
# Framework flexibility-driven CO2 adsorption on a zeolite                   #
#                                                                            #
# Authors:                                                                   #
# H.J. Choi, J.G. Min, S.H. Ahn, J. Shin, S. Radhakrishnan,                  #
# C. Vinod Chandran, R.G. Bell, E. Breynaert, S.B. Hong, C.E.A. Kirschhock   #
#                                                                            #
# Sample: Na-GIS-3.0 dehydrated                                              #
#=============================================================================

_refine_ls_shift/su_max                0.22
_refine_ls_shift/su_mean               0.02
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           92
_refine_ls_goodness_of_fit_all         2.72
_refine_ls_number_restraints           41
_refine_ls_matrix_type                 full

_pd_phase_name                         nagisdehyd
_cell_length_a                         9.5740(8)
_cell_length_b                         10.2033(9)
_cell_length_c                         8.9807(11)
_cell_angle_alpha                      90
_cell_angle_beta                       91.021(12)
_cell_angle_gamma                      90
_cell_volume                           877.12(10)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/n 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Si
Si1     0.4162(1)     0.1722(2)      0.1070(1)    1.0        Uiso   0.013         4
Al                                            
Al2     0.4153(5)     0.4080(6)      0.3053(2)    1.0        Uiso   0.016         4
Si                                            
Si3     0.0755(9)     0.4040(6)      0.3047(6)    1.0        Uiso   0.015         4
Si                                            
Si4     0.0855(6)     0.1751(9)      0.1149(4)    1.0        Uiso   0.014         4
O                                            
O1      0.2393(7)     0.3777(5)      0.3334(9)    1.0        Uiso   0.020         4
O                                             
O2      0.2499(9)     0.1866(6)      0.0828(6)    1.0        Uiso   0.021         4
O                                             
O3      0.0237(4)     0.3171(4)      0.1635(3)    1.0        Uiso   0.018         4
O                                             
O4      0.4772(1)     0.3083(5)      0.1661(4)    1.0        Uiso   0.015         4
O                                             
O5      0.0509(8)     0.5580(2)      0.2714(4)    1.0        Uiso   0.012         4
O                                             
O6      0.5068(3)     0.3746(4)      0.4674(5)    1.0        Uiso   0.019         4
O                                             
O7      0.4886(2)     0.1366(2)      0.9506(1)    1.0        Uiso   0.030         4
O                                             
O8      0.0615(9)     0.0709(1)      0.2454(2)    1.0        Uiso   0.021         4
Na                                             
Na1      0.718(3)      0.489(3)       0.412(9)    0.5        Uiso   0.0311        4
Na
Na2      0.764(3)      0.351(2)       0.821(4)    0.5        Uiso   0.0321        4
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.9
_diffrn_radiation_wavelength           0.9
_pd_proc_ls_prof_R_factor              0.0899
_pd_proc_ls_prof_wR_factor             0.1199
_pd_proc_ls_prof_wR_expected           0.0405
_refine_ls_R_Fsqd_factor               0.1454

_pd_calc_method                        "Rietveld Refinement"

_pd_meas_2theta_range_min              3.2
_pd_meas_2theta_range_max              60.1651
_pd_meas_2theta_range_inc              0.01655
_pd_proc_2theta_range_min              3.20179
_pd_proc_2theta_range_max              60.16689
_pd_proc_2theta_range_inc              0.01655

_pd_meas_number_of_points              3443
_pd_proc_number_of_points              3443

_reflns_number_total                   776
_reflns_limit_h_min                    0
_reflns_limit_h_max                    8
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    -10
_reflns_limit_l_max                    10
_reflns_d_resolution_high              1.063
_reflns_d_resolution_low               6.969
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#


data_NAHYDP21N_publ

_pd_block_id
  2019-09-14T10:07|NAHYDP21N|ceak|stadip

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-09-14T10:07
_audit_author_name                     ceak
_audit_update_record
; 2019-09-14T10:07  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# Title:                                                                     #
# Framework flexibility-driven CO2 adsorption on a zeolite                   #
#                                                                            #
# Authors:                                                                   #
# H.J. Choi, J.G. Min, S.H. Ahn, J. Shin, S. Radhakrishnan,                  #
# C. Vinod Chandran, R.G. Bell, E. Breynaert, S.B. Hong, C.E.A. Kirschhock   #
#                                                                            #
# Sample: Na-GIS-3.0 hydrated                                                #
#=============================================================================

_refine_ls_shift/su_max                0.24
_refine_ls_shift/su_mean               0.03
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           63
_refine_ls_goodness_of_fit_all         2.05
_refine_ls_matrix_type                 full

_pd_phase_name                         nafullhyd
_cell_length_a                         9.99794(8)
_cell_length_b                         9.98928(7)
_cell_length_c                         10.05969(8)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0375(10)
_cell_angle_gamma                      90.0
_cell_volume                           1004.683(9)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/n 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+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
O 
O1      0.42602(5)   0.00100(1)   0.18209(4)   1.0        Uiso   0.015(2)      4
O 
O2      0.55398(4)   0.50052(8)   0.64642(2)   1.0        Uiso   0.027(3)      4
O 
O3      0.25182(9)   0.67140(7)   0.41603(1)   1.0        Uiso   0.009(8)      4
O 
O4      0.24820(9)   0.82870(7)   0.08431(3)   1.0        Uiso   0.026(4)      4
O 
O5      0.44019(4)   0.25783(4)   0.24402(4)   1.0        Uiso   0.026(4)      4
O 
O6      0.55971(4)   0.25802(4)   0.75618(4)   1.0        Uiso   0.018(3)      4
O 
O7      0.00302(3)   0.60721(5)   0.50001(9)   1.0        Uiso   0.009(3)      4
O 
O8      0.0000(2)    0.78532(2)   0.000(2)     1.0        Uiso   0.028(7)      4
Si
Si1     0.40351(3)   0.15124(8)   0.12805(8)   1.0        Uiso   0.013(6)      4
Si
Si2      0.59072(4)   0.34298(7)   0.62079(9)   1.0        Uiso   0.014(4)      4
Al
Al3     0.40933(4)   0.34326(7)   0.37906(9)   1.0        Uiso   0.009(2)      4
Si
Si4     0.59652(3)   0.15089(8)   0.87255(8)   1.0        Uiso   0.014(4)      4
Na
Na1     0.8051(2)   -0.2623(2)    0.3023(6)    0.5        Uiso   0.023(5)      4
Na
Na2     0.0          0.5          0.0          1.0        Uiso   0.030(2)      2
O 
ow1     0.174(2)     0.339(7)     0.922(5)     1.0        Uiso   0.025(4)      4
O 
ow2     0.897(2)     0.353(2)     0.185(7)     1.0        Uiso   0.031(8)      4
O 
ow3     0.149(2)     0.570(5)     0.150(4)     1.0        Uiso   0.033(2)      4
O 
ow4     0.264(6)     0.549(7)     0.616(4)     0.5        Uiso   0.032(5)      4
O 
ow5     0.140(5)    -0.012(5)     0.733(3)     0.5        Uiso   0.040(1)      4

_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.9
_diffrn_radiation_wavelength           1.5175
_pd_proc_ls_prof_R_factor              0.0738
_pd_proc_ls_prof_wR_factor             0.1014
_pd_proc_ls_prof_wR_expected           0.0438
_refine_ls_R_Fsqd_factor               0.0955

_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2019-09-14T10:07:48
_pd_calc_method                        "Rietveld Refinement"

_pd_meas_2theta_range_min              7.0
_pd_meas_2theta_range_max              127.5
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              6.99274
_pd_proc_2theta_range_max              127.49274
_pd_proc_2theta_range_inc              0.01

_pd_meas_number_of_points              12051
_pd_proc_number_of_points              12051

_reflns_number_total                   628
_reflns_limit_h_min                    0
_reflns_limit_h_max                    8
_reflns_limit_k_min                    0
_reflns_limit_k_max                    8
_reflns_limit_l_min                    -8
_reflns_limit_l_max                    8
_reflns_d_resolution_high              1.195
_reflns_d_resolution_low               7.094
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#


data_RBCO2P21N_publ

_pd_block_id
  2019-08-09T09:21|RBCO2P21N|ceak|stadip

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-08-09T09:21
_audit_author_name                     ceak
_audit_update_record
; 2019-08-09T09:21  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# Title:                                                                     #
# Framework flexibility-driven CO2 adsorption on a zeolite                   #
#                                                                            #
# Authors:                                                                   #
# H.J. Choi, J.G. Min, S.H. Ahn, J. Shin, S. Radhakrishnan,                  #
# C. Vinod Chandran, R.G. Bell, E. Breynaert, S.B. Hong, C.E.A. Kirschhock   #
#                                                                            #
# Sample: Rb-GIS-3.0 loaded with CO2                                         #
#=============================================================================

_refine_ls_shift/su_max                1.62
_refine_ls_shift/su_mean               0.46
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           68
_refine_ls_goodness_of_fit_all         2.63
_refine_ls_matrix_type                 full

_pd_phase_name                         Rbgisco2
_cell_length_a                         10.00826(24)
_cell_length_b                         10.02463(11)
_cell_length_c                         9.74156(22)
_cell_angle_alpha                      90.0
_cell_angle_beta                       89.997(12)
_cell_angle_gamma                      90.0
_cell_volume                           977.362(30)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/n 1"

loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Rb
RB1     0.751(6)     0.2564(3)    0.2451(3)    0.990(5)   Uiso   0.030(7)      4
Si
Si1     0.4031(4)    0.1468(5)    0.1082(3)    1.0        Uiso   0.010(3)      4
Al
Al2     0.4176(3)    0.3426(2)    0.3686(5)    1.0        Uiso   0.009(7)      4
Si
Si3     0.1038(4)    0.3728(3)    0.3741(4)    1.0        Uiso   0.012(2)      4
Si
Si4     0.0875(3)    0.1584(4)    0.1220(7)    1.0        Uiso   0.013(9)      4
O 
O1      0.2612(3)    0.3642(4)    0.4348(4)    1.0        Uiso   0.025(5)      4
O 
O2      0.2425(7)    0.1327(4)    0.0598(2)    1.0        Uiso   0.032(6)      4
O 
O3      0.0751(6)    0.2427(5)    0.2623(5)    1.0        Uiso   0.026(5)      4
O 
O4      0.4224(5)    0.2876(3)    0.2041(3)    1.0        Uiso   0.019(1)      4
O 
O5      0.0768(9)    0.5086(3)    0.2962(4)    1.0        Uiso   0.021(9)      4
O 
O6      0.5022(6)    0.2656(3)    0.4948(5)    1.0        Uiso   0.024(4)      4
O 
O7      0.5110(4)    0.1958(2)    0.9933(4)    1.0        Uiso   0.040(6)      4
O 
O8      0.0454(2)    0.0053(5)    0.1722(2)    1.0        Uiso   0.038(7)      4
C 
C1      0.5          0.0          0.5          0.983(4)   Uiso   0.031(5)      2
O 
Oc1     0.6026(8)    0.0188(4)    0.4482(5)    0.983(4)   Uiso   0.062(10)     4
C 
C2      0.5          0.5          0.0          0.968(5)   Uiso   0.057(4)      2
O 
Oc2     0.6148(10)   0.493(2)     0.0151(9)    0.968(5)   Uiso   0.114(8)      4

_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.9
_diffrn_radiation_wavelength           0.69265
_pd_proc_ls_prof_R_factor              0.0316
_pd_proc_ls_prof_wR_factor             0.0518
_pd_proc_ls_prof_wR_expected           0.0034
_refine_ls_R_Fsqd_factor               0.1057

_pd_calc_method                        "Rietveld Refinement"

_pd_meas_2theta_range_min              2.0
_pd_meas_2theta_range_max              45.0
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              2.02196
_pd_proc_2theta_range_max              45.02195
_pd_proc_2theta_range_inc              0.01

_pd_meas_number_of_points              4301
_pd_proc_number_of_points              4301

_reflns_number_total                   1149
_reflns_limit_h_min                    0
_reflns_limit_h_max                    10
_reflns_limit_k_min                    0
_reflns_limit_k_max                    10
_reflns_limit_l_min                    -10
_reflns_limit_l_max                    10
_reflns_d_resolution_high              0.964
_reflns_d_resolution_low               7.083
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#


data_RBDEHYD_publ

_pd_block_id
  2019-08-09T09:56|RBDEHYD|ceak|stadip

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-08-09T09:56
_audit_author_name                     ceak
_audit_update_record
; 2019-08-09T09:56  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# Title:                                                                     #
# Framework flexibility-driven CO2 adsorption on a zeolite                   #
#                                                                            #
# Authors:                                                                   #
# H.J. Choi, J.G. Min, S.H. Ahn, J. Shin, S. Radhakrishnan,                  #
# C. Vinod Chandran, R.G. Bell, E. Breynaert, S.B. Hong, C.E.A. Kirschhock   #
#                                                                            #
# Sample: Rb-GIS-3.0 dehydrated                                              #
#=============================================================================

_refine_ls_shift/su_max                1.86
_refine_ls_shift/su_mean               0.59
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           66
_refine_ls_goodness_of_fit_all         2.21
_refine_ls_matrix_type                 full

_pd_phase_name                         Rbgisdehyd
_cell_length_a                         8.64763(27)
_cell_length_b                         9.39596(30)
_cell_length_c                         10.48450(33)
_cell_angle_alpha                      90.0
_cell_angle_beta                       89.994(12)
_cell_angle_gamma                      90.0
_cell_volume                           851.895(31)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/n 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Al
Al3     0.9381(5)    0.1872(5)    0.1110(4)    1.0        Uiso   0.014(5)      4
Si
Si1     0.5580(6)    0.8733(5)    0.1629(4)    1.0        Uiso   0.017(5)      4
Si
Si2     0.5669(4)    0.1875(3)    0.0964(4)    1.0        Uiso   0.008(4)      4
Si
Si4     0.9362(5)    0.8671(5)    0.1562(2)    1.0        Uiso   0.006(7)      4
O 
O1      0.7523(3)    0.1910(2)    0.0776(5)    1.0        Uiso   0.015(3)      4
O 
O2      0.7617(6)    0.8652(2)    0.1739(5)    1.0        Uiso   0.020(6)      4
O 
O3      0.9959(7)    0.0298(6)    0.1653(3)    1.0        Uiso   0.012(7)      4
O 
O4      0.5013(6)    0.0377(6)    0.1269(7)    1.0        Uiso   0.012(4)      4
O 
O5      0.0131(7)    0.3001(7)    0.2053(5)    1.0        Uiso   0.023(2)      4
O 
O6      0.5015(6)    0.3042(5)    0.2048(4)    1.0        Uiso   0.016(5)      4
O 
O7      0.5307(6)    0.7902(5)    0.0282(5)    1.0        Uiso   0.014(8)      4
O 
O8      0.0030(5)    0.7558(4)    0.0463(4)    1.0        Uiso   0.009(9)      4
Rb
Rb      0.2504(3)    0.0532(5)    0.3539(5)    0.921(6)   Uiso   0.038(3)      4
 
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.9
_diffrn_radiation_wavelength           0.69265
_pd_proc_ls_prof_R_factor              0.0378
_pd_proc_ls_prof_wR_factor             0.0562
_pd_proc_ls_prof_wR_expected           0.0032
_refine_ls_R_Fsqd_factor               0.10629
_pd_calc_method                        "Rietveld Refinement"

_pd_meas_2theta_range_min              2.0
_pd_meas_2theta_range_max              45.0
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              2.04161
_pd_proc_2theta_range_max              45.04161
_pd_proc_2theta_range_inc              0.01

_pd_meas_number_of_points              4301
_pd_proc_number_of_points              4301

_reflns_number_total                   866
_reflns_limit_h_min                    0
_reflns_limit_h_max                    11
_reflns_limit_k_min                    0
_reflns_limit_k_max                    12
_reflns_limit_l_min                    -13
_reflns_limit_l_max                    13
_reflns_d_resolution_high              1.013
_reflns_d_resolution_low               6.997
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#


data_RBHYD_publ

_pd_block_id
  2019-08-14T15:31|RBHYD|ceak|stadip

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-08-14T15:31
_audit_author_name                     ceak
_audit_update_record
; 2019-08-14T15:31  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# Title:                                                                     #
# Framework flexibility-driven CO2 adsorption on a zeolite                   #
#                                                                            #
# Authors:                                                                   #
# H.J. Choi, J.G. Min, S.H. Ahn, J. Shin, S. Radhakrishnan,                  #
# C. Vinod Chandran, R.G. Bell, E. Breynaert, S.B. Hong, C.E.A. Kirschhock   #
#                                                                            #
# Sample: Rb-GIS-3.0   hydrated                                              #
#=============================================================================

_refine_ls_shift/su_max                1.68
_refine_ls_shift/su_mean               0.51
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           71
_refine_ls_goodness_of_fit_all         2.78
_refine_ls_matrix_type                 full

_pd_phase_name                         rbgishyd
_cell_length_a                         9.7445(8)
_cell_length_b                         9.9703(8)
_cell_length_c                         9.9551(8)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0092(21)
_cell_angle_gamma                      90.0
_cell_volume                           967.20(22)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/n 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
O 
O1      0.871(11)   -0.002(12)    0.020(11)    1.0        Uiso   0.01482       4
O 
O2      0.270(7)     0.501(23)    0.919(11)    1.0        Uani   0.00462       4
O 
O3      0.586(18)    0.650(17)    0.256(5)     1.0        Uiso   0.01356       4
O 
O4      0.586(18)    0.349(17)    0.258(5)     1.0        Uiso   0.03358       4
O 
O5     -0.001(25)    0.241(7)    -0.001(7)     1.0        Uiso   0.01774       4
O 
O6      0.499(11)    0.373(10)    0.001(7)     1.0        Uani   0.02459       4
O 
O7      0.270(25)    0.232(24)    0.943(14)    1.0        Uiso   0.02181       4
O 
O8      0.726(25)    0.229(24)    0.057(14)    1.0        Uiso   0.00539       4
Si
T1      0.135(14)    0.138(16)    0.599(7)     1.0        Uani   0.01307       4
Si
T2      0.621(18)    0.344(12)    0.420(7)     1.0        Uani   0.01913       4
Al
Al      0.122(19)    0.846(12)    0.920(7)     1.0        Uani   0.01027       4
Si
T3      0.637(14)    0.636(16)    0.098(7)     1.0        Uani   0.00476       4
Rb
Rb1     0.5          0.0          0.5          0.4295     Uiso   0.01644       2
O 
ow1     0.125        0.5          0.25         1.0        Uiso   0.02824       4
Rb
rb2     0.5          0.0          0.0          0.4295     Uiso   0.01524       2
Rb
rb3     0.75         0.75         0.75         0.5705     Uiso   0.01957       4
O 
ow2    -0.125        0.5          0.75         1.0        Uiso   0.015         4
 
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.95
_diffrn_radiation_wavelength           1.5175
_pd_proc_ls_prof_R_factor              0.0594
_pd_proc_ls_prof_wR_factor             0.0791
_pd_proc_ls_prof_wR_expected           0.0102
_refine_ls_R_Fsqd_factor               0.1272
_pd_calc_method                        "Rietveld Refinement"

_pd_meas_2theta_range_min              7.0
_pd_meas_2theta_range_max              127.5
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              6.99084
_pd_proc_2theta_range_max              127.49084
_pd_proc_2theta_range_inc              0.01

_pd_meas_number_of_points              12051
_pd_proc_number_of_points              12051

_reflns_number_total                   1032
_reflns_limit_h_min                    0
_reflns_limit_h_max                    9
_reflns_limit_k_min                    0
_reflns_limit_k_max                    10
_reflns_limit_l_min                    -10
_reflns_limit_l_max                    10
_reflns_d_resolution_high              0.991
_reflns_d_resolution_low               7.045
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#