Hydrogen storage in water-stable metal‒organic frameworks incorporating 1,3- and 1,4-benzenedipyrazolate
Choi, Hye Jin; Dincă, Mircea; Dailly, Anne; Long, Jeffrey R.; Energy & Environmental Science 3 (2010) 117–; doi:10.1039/b917512a

data_1515890
_publ_section_title
;
 Hydrogen storage in water-stable metal--organic frameworks incorporating
 1,3- and 1,4-benzenedipyrazolate
;
_journal_issue                   1
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              117
_journal_paper_doi               10.1039/b917512a
_journal_volume                  3
_journal_year                    2010
_chemical_formula_sum            'C17 H20 Co N5 O1.5'
_chemical_formula_weight         377.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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            16
_cell_length_a                   22.847(15)
_cell_length_b                   22.847(15)
_cell_length_c                   12.458(16)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.86
_cell_measurement_theta_min      2.75
_cell_volume                     6503(10)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10681
_diffrn_reflns_theta_full        19.14
_diffrn_reflns_theta_max         19.14
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.793714
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          .04
_exptl_crystal_size_mid          .015
_exptl_crystal_size_min          .015
_platon_squeeze_details
;
The unit cell contains 8 N,N-diethylformamide and 4 water molecules
which have been treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         559
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_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          0.1642
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                468
_reflns_number_total             559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917512a.txt
_cod_data_source_block           Co(1,3-bdp)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      I4(1)/amd
_cod_original_formula_sum        'C17 H20 Co N5 O1.50'
_cod_database_code               1515890