Tuning the Adsorption-Induced Phase Change in the Flexible Metal-Organic Framework Co(bdp).
Taylor, Mercedes K.; Runčevski, Tomče; Oktawiec, Julia; Gonzalez, Miguel I.; Siegelman, Rebecca L.; Mason, Jarad A.; Ye, Jinxing; Brown, Craig M.; Long, Jeffrey R.; Journal of the American Chemical Society 138 (2016) 15019–15026; doi:10.1021/jacs.6b09155

data_4131073
_publ_section_title
;
 Tuning the Adsorption-Induced Phase Change in the Flexible Metal-Organic
 Framework Co(bdp).
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15019
_journal_page_last               15026
_journal_paper_doi               10.1021/jacs.6b09155
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C12 H4 Co1 D4 N4'
_chemical_formula_sum            'C12 H4 Co D4 N4'
_chemical_formula_weight         271.18
_chemical_name_common            Co(d4-bdp)
_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                 92.409(47)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6870(90)
_cell_length_b                   6.6675(10)
_cell_length_c                   7.0913(26)
_cell_measurement_temperature    298
_cell_volume                     1166.2(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     0.727680
_exptl_crystal_colour            purple
_pd_char_colour                  purple
_pd_instr_location
' Advanced Photon Source, Argonne National Laboratory'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        26.69
_pd_meas_2theta_range_min        1.70
_pd_meas_number_of_points        2499
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        26.69
_pd_proc_2theta_range_min        1.7
_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        0.115
_pd_proc_ls_prof_wR_expected     0.016
_pd_proc_ls_prof_wR_factor       0.159
_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   9.93
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.063
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja6b09155_si_007.cif
_cod_data_source_block           Cod4bdp
_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 (16 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 (13 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1166.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H4 Co1 D4 N4'
_cod_database_code               4131073