Thermodynamic Separation of 1-Butene from 2-Butene in Metal-Organic Frameworks with Open Metal Sites.
Barnett, Brandon R.; Parker, Surya T.; Paley, Maria V.; Gonzalez, Miguel I.; Biggins, Naomi; Oktawiec, Julia; Long, Jeffrey R.; Journal of the American Chemical Society 141 (2019) 18325–18333; doi:10.1021/jacs.9b09942

data_4133728
_publ_section_title
;
 Thermodynamic Separation of 1-Butene from 2-Butene in Metal-Organic
 Frameworks with Open Metal Sites.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18325
_journal_page_last               18333
_journal_paper_doi               10.1021/jacs.9b09942
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C4 H Co O3, 0.91(C4 H8), 0.265(C2)'
_chemical_formula_sum            'C8.17 H8.28 Co O3'
_chemical_formula_weight         213.40
_chemical_name_common            Co2mdobdc_cisC4H8_1p5
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      160
_symmetry_space_group_name_H-M   'R 3 m :H'
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_cell_angle_beta                 90
_cell_angle_gamma                120
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_cell_length_b                   26.089(3)
_cell_length_c                   6.8483(8)
_cell_measurement_temperature    125
_cell_volume                     4036.7(8)
_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      125
_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     0.45411
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       powder
_pd_char_colour                  purple
_pd_char_particle_morphology     powder
_pd_instr_location
' Advanced Photon Source, Argonne National Laboratory'
_pd_meas_2theta_range_inc        0.008
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_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        3000
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        14.7954
_pd_proc_2theta_range_min        1.1
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.050
_pd_proc_ls_prof_wR_expected     0.027
_pd_proc_ls_prof_wR_factor       0.077
_pd_spec_mounting
;
packed powder in borosilicate 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   2.850
_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            0.031
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja9b09942_si_001.cif
_cod_data_source_block           Co2mdobdc_cisC4H8_1p5
_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        4036.7(12)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4133728