Hydrogen Storage in a Microporous Metal-Organic Framework with Exposed Mn2+ Coordination Sites
Mircea Dincǎ; Anne Dailly; Yun Liu; Craig M. Brown; Dan A. Neumann; Jeffrey R. Long; Journal of the American Chemical Society 128 (2006) 16876–16883; doi:10.1021/ja0656853

data_4111257
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jrlong@berkeley.edu
_publ_contact_author_fax         '510 642-8369'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
 Hydrogen Storage in a Microporous Metal-Organic Framework with Exposed
 Mn2+ Coordination Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16876
_journal_page_last               16883
_journal_paper_doi               10.1021/ja0656853
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C41 H12 Cl1.50 Mn6.75 N48 O5'
_chemical_formula_sum            'C41 H12 Cl1.5 Mn6.75 N48 O5'
_chemical_formula_weight         1681.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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            2
_cell_length_a                   19.0086(11)
_cell_length_b                   19.0086(11)
_cell_length_c                   19.0086(11)
_cell_measurement_reflns_used    4244
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      48.564
_cell_measurement_theta_min      5.249
_cell_volume                     6868.3(7)
_computing_cell_refinement       'Bruker SAINT v7.07b'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v7.07b'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34922
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.877720
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1657
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+6.6144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                975
_reflns_number_total             1233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0656853si20060805_094539.cif
_cod_data_source_block           md60f
_cod_original_formula_sum        'C41 H12 Cl1.50 Mn6.75 N48 O5'
_cod_database_code               4111257