Broadly Hysteretic H2Adsorption in the Microporous Metal-Organic Framework Co(1,4-benzenedipyrazolate)
Hye Jin Choi; Mircea Dincă; Jeffrey R. Long; Journal of the American Chemical Society 130 (2008) 7848–7850; doi:10.1021/ja8024092

data_4107930
_publ_contact_author_address
'Department of Chemistry, University of California, Berkeley, CA 94720   '
_publ_contact_author_email       jrlong@berkeley.edu
_publ_contact_author_name        'Prof. Jeffrey R. Long'
_publ_contact_author_phone       510-643-3832
_publ_section_title
;
 Broadly Hysteretic H2Adsorption in the Microporous Metal-Organic
 Framework Co(1,4-benzenedipyrazolate)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7848
_journal_page_last               7850
_journal_paper_doi               10.1021/ja8024092
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C22 H32 Co N6 O3'
_chemical_formula_sum            'C22 H32 Co N6 O3'
_chemical_formula_weight         487.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c 2'
_symmetry_space_group_name_H-M   'P 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2529(19)
_cell_length_b                   13.253
_cell_length_c                   13.995(2)
_cell_measurement_reflns_used    83
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.3
_cell_volume                     2458.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17704
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.649824
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       needle
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.677
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.755
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          3.948
_refine_ls_shift/su_mean         0.172
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                3100
_reflns_number_total             3515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8024092-file001.cif
_cod_data_source_block           CoBDP
_cod_database_code               4107930