#------------------------------------------------------------------------------
#$Date: 2019-11-26 05:06:07 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242664 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/27/4132756.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_4132756
loop_
_publ_author_name
'Taylor, Mercedes K.'
'Runčevski, Tomče'
'Oktawiec, Julia'
'Bachman, Jonathan E.'
'Siegelman, Rebecca L.'
'Jiang, Henry'
'Mason, Jarad A.'
'Tarver, Jacob D.'
'Long, Jeffrey R.'
_publ_section_title
;
 Near-Perfect CO₂/CH₄ Selectivity Achieved through
 Reversible Guest Templating in the Flexible Metal-Organic Framework
 Co(bdp).
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10324
_journal_page_last               10331
_journal_paper_doi               10.1021/jacs.8b06062
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C12 H8 Co N4, 0.74(C O2)'
_chemical_formula_sum            'C12.74 H8 Co N4 O1.48'
_chemical_formula_weight         299.72
_chemical_name_common            Co(bdp)(CO2)0.37
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.237(41)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6998(60)
_cell_length_b                   8.2115(23)
_cell_length_c                   7.0889(17)
_cell_measurement_temperature    298
_cell_volume                     1437.8(6)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Perkin Elmer a-Si Flat Panel'
_diffrn_measurement_device_type  custom
_diffrn_radiation_monochromator  'DCM Si(111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45336
_exptl_crystal_colour            purple
_pd_char_colour                  purple
_pd_instr_location
' Advanced Photon Source, Argonne National Laboratory'
_pd_meas_2theta_range_inc        0.006852
_pd_meas_2theta_range_max        17.923148
_pd_meas_2theta_range_min        0.80
_pd_meas_number_of_points        2499
_pd_proc_2theta_range_inc        0.006852
_pd_proc_2theta_range_max        17.923148
_pd_proc_2theta_range_min        0.8
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.066
_pd_proc_ls_prof_wR_expected     0.025
_pd_proc_ls_prof_wR_factor       0.100
_pd_spec_mounting
;
packed powder in quartz glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.021
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja8b06062_si_001.cif
_cod_data_source_block           Co(bdp)_(CO2)0.37
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (2 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (2 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1437.78(64)
_cod_original_sg_symbol_Hall     '-C 2yn'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4132756
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 -x,-y,-z
2 -x,y,1/2-z
3 1/2-x,1/2-y,-z
4 1/2-x,1/2+y,1/2-z
5 x,-y,1/2+z
6 x,y,z
7 1/2+x,1/2-y,1/2+z
8 1/2+x,1/2+y,z
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_U_iso_or_equiv
_atom_site_thermal_displace_type
C1 C 8 0.283(2) 0.35(1) -0.11(1) 1 0.040(10) Uiso
C2 C 8 0.228(2) 0.35(1) -0.13(1) 1 0.040(10) Uiso
C3 C 8 0.193(2) 0.26(1) -0.02(1) 1 0.040(10) Uiso
C4 C 8 0.135(2) 0.29(1) -0.02(1) 1 0.040(10) Uiso
C5 C 8 0.099(2) 0.27(1) 0.13(1) 1 0.040(10) Uiso
C6 C 8 0.109(2) 0.37(1) -0.15(1) 1 0.040(10) Uiso
N1 N 8 0.047(2) 0.33(1) 0.09(1) 1 0.040(10) Uiso
N2 N 8 0.053(2) 0.39(1) -0.11(1) 1 0.040(10) Uiso
Co1 Co 4 0 0.468(2) 0.25 1 0.030(10) Uiso
H1 H 8 0.128162 0.417039 -0.276895 1 0.06 Uiso
H2 H 8 0.21053 0.426202 -0.240264 1 0.06 Uiso
H3 H 8 0.110146 0.213783 0.263767 1 0.06 Uiso
C1c C 8 0.018(6) -0.06(1) 0.07(2) 0.37(2) 0.50(10) Uiso
O1c O 8 0.010(6) -0.01(1) 0.31(2) 0.37(2) 0.50(10) Uiso
O2c O 8 0.046(6) -0.12(1) -0.05(2) 0.37(2) 0.50(10) Uiso
H4 H 8 0.192039 0.0671539 0.192259 1 0.06 Uiso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Co1 N1 N2 114(5) n
Co1 N1 C1 134(3) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.53(9) 1.555 n
C1 C3 2.43(8) 1.555 n
loop_
_pd_proc_wavelength
0.45336
