Efficient Hydrogen Sorption in 8-Connected MOFs Based on Trinuclear Pinwheel Motifs
Hyungphil Chun; Heejin Jung; Gumae Koo; Heondo Jeong; Dong-Kook Kim; Inorganic Chemistry 47 (2008) 5355–5359; doi:10.1021/ic800274w

data_4305067
_publ_contact_author
;
 Prof. Dr. Hyungphil Chun
 Department of Applied Chemistry
 College of Science and Technology
 Hanyang University
 1271 Sa-3 dong, Ansan 426-791
 Republic of Korea
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_publ_contact_author_email       hchun@hanyang.ac.kr
_publ_section_title
;
Efficient Hydrogen Sorption in 8-Connected MOFs Based on Trinuclear
Pinwheel Motifs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5355
_journal_page_last               5359
_journal_paper_doi               10.1021/ic800274w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '[Co3(ndc)3(dabco)]'
_chemical_formula_sum            'C73.5 H66 Co3 N2 O12'
_chemical_formula_weight         1346.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 93.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.136(4)
_cell_length_b                   21.190(4)
_cell_length_c                   17.292(4)
_cell_measurement_temperature    100(2)
_cell_volume                     7362(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'ADSC Quantum 210 CCD'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13700
_diffrn_reflns_theta_full        30.38
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.7752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.594
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.0140(9)
_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   1.101
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7485
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0761
_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^)+(0.1486P)^2^+15.7608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                7031
_reflns_number_total             7485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800274w-file001_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C73.50 H66 Co3 N2 O12'
_cod_database_code               4305067