Metal−Organic Frameworks Based on Double-Bond-Coupled Di-Isophthalate Linkers with High Hydrogen and Methane Uptakes
Wang, Xi-Sen; Ma, Shengqian; Rauch, Karsten; Simmons, Jason M.; Yuan, Daqiang; Wang, Xiaoping; Yildirim, Taner; Cole, William C.; López, Joseph J.; Meijere, Armin de; Zhou, Hong-Cai; Chemistry of Materials 20 (2008) 3145–; doi:10.1021/cm800403d

data_4001169
_publ_section_title
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 Metal&#x2212;Organic Frameworks Based on Double-Bond-Coupled
 Di-Isophthalate Linkers with High Hydrogen and Methane Uptakes
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_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3145
_journal_paper_doi               10.1021/cm800403d
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         '[(C16H10N2O9)(C4H9NO)4]'
_chemical_formula_sum            'C32 H46 N6 O13'
_chemical_formula_weight         722.75
_chemical_melting_point          ?
_chemical_name_common            aobtc
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.018(8)
_cell_angle_beta                 88.648(9)
_cell_angle_gamma                89.537(8)
_cell_formula_units_Z            1
_cell_length_a                   6.289(3)
_cell_length_b                   8.009(3)
_cell_length_c                   18.625(7)
_cell_measurement_temperature    293(2)
_cell_volume                     917.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1019
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4264
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.459
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.459
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0926
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.2956
_reflns_number_gt                1376
_reflns_number_total             2613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm800403d-file005.cif
_cod_data_source_block           xamd702
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'NOT MEASURED' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        917.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001169