New VIV-Based Metal-Organic Framework Having Framework Flexibility and High CO2Adsorption Capacity
Ying-Ya Liu; Sarah Couck; Matthias Vandichel; Maciej Grzywa; Karen Leus; Shyam Biswas; Dirk Volkmer; Jorge Gascon; Freek Kapteijn; Joeri F. M. Denayer; Michel Waroquier; Veronique Van Speybroeck; Pascal Van Der Voort; Inorganic Chemistry 52 (2013) 113–120; doi:10.1021/ic301338a

data_4331626
_publ_contact_author_address
;
Ghent University 
Department of Inorganic and Physical Chemistry
Krijgslaan 281-S3
9000 Ghent
Belgium
;
_publ_contact_author_email       pascal.vandervoort@ugent.be
_publ_contact_author_fax         0032(0)92644983
_publ_contact_author_name        'Pascal Van Der Voort'
_publ_contact_author_phone       0032(0)92644442
_publ_section_title
;
 New VIV-Based Metal-Organic Framework Having Framework Flexibility and
 High CO2Adsorption Capacity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              113
_journal_page_last               120
_journal_paper_doi               10.1021/ic301338a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C14 O5 V1'
_chemical_formula_sum            'C14 O5 V'
_chemical_formula_weight         299.1
_chemical_name_common            '[V(IV)O(BPDC)]'
_chemical_name_systematic        ' ?'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.443(3)
_cell_length_b                   6.957(4)
_cell_length_c                   20.570(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3068.6(18)
_computing_cell_refinement       PROSZKI
_computing_data_collection       'Diffractometer software'
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Jana2006
_computing_structure_refinement  Jana2006
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 Meteor
_diffrn_detector_type            PSD
_diffrn_measurement_device       'STOE STADI P'
_diffrn_measurement_device_type  Bragg-Brentano
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   x-ray
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.585
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.2944
_exptl_crystal_description       'microcrystalline powder'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        70.000
_pd_meas_2theta_range_min        4.500
_pd_meas_number_of_points        3276
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        4.5
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0350
_pd_proc_ls_prof_wR_expected     0.0354
_pd_proc_ls_prof_wR_factor       0.0507
_refine_ls_number_constraints    0
_refine_ls_number_parameters     30
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.0406
_refine_ls_shift/su_mean         0.0033
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0979
_cod_data_source_file            ic301338a_si_002.cif
_cod_data_source_block           COMOC-2
_cod_original_cell_volume        3069(5)
_cod_original_sg_symbol_Hall     '-I -2x;-2yb;-2zb'
_cod_original_formula_sum        'C14 O5 V1'
_cod_database_code               4331626