3D Metal-Organic Frameworks Based on Elongated Tetracarboxylate Building Blocks for Hydrogen Storage
Liqing Ma; Jeong Yong Lee; Jing Li; Wenbin Lin; Inorganic Chemistry 47 (2008) 3955–3957; doi:10.1021/ic8003855

data_4305117
_publ_section_title
;
3D Metal-Organic Frameworks Based on Elongated Tetracarboxylate Building
Blocks for Hydrogen Storage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3955
_journal_page_last               3957
_journal_paper_doi               10.1021/ic8003855
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C88 H60 Cu4 O24'
_chemical_formula_weight         1755.52
_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                 109.895(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.483(7)
_cell_length_b                   41.783(7)
_cell_length_c                   30.968(7)
_cell_measurement_temperature    296(2)
_cell_volume                     50473(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3953
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24765
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.8415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Twinabs
_exptl_crystal_density_diffrn    0.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7168
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.707
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         24765
_refine_ls_number_restraints     866
_refine_ls_restrained_S_all      0.702
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                6040
_reflns_number_total             24765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003855-file001_1.cif
_cod_data_source_block           s
_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_cell_volume        50472(16)
_cod_database_code               4305117