Synthesis and Gas Sorption Properties of a Metal-Azolium Framework (MAF) Material
Jeong Yong Lee; John M. Roberts; Omar K. Farha; Amy A. Sarjeant; Karl A. Scheidt; Joseph T. Hupp; Inorganic Chemistry 48 (2009) 9971–9973; doi:10.1021/ic901174p

data_4303463
_publ_section_title
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Synthesis and Gas Sorption Properties of a Metal-Azolium Framework (MAF)
Material
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9971
_journal_page_last               9973
_journal_paper_doi               10.1021/ic901174p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C27 H30 Cu2 N2 O10 S2'
_chemical_formula_sum            'C27 H30 Cu2 N2 O10 S2'
_chemical_formula_weight         733.73
_chemical_name_systematic
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 ? 
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_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_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            4
_cell_length_a                   15.2609(4)
_cell_length_b                   27.0360(8)
_cell_length_c                   9.5603(3)
_cell_measurement_reflns_used    3130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.86
_cell_measurement_theta_min      2.51
_cell_volume                     3944.5(2)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.2090
_diffrn_reflns_av_sigmaI/netI    0.3765
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32360
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_correction_T_min  0.9171
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.024(3)
_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   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.2406
_refine_ls_R_factor_gt           0.1086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3205
_refine_ls_wR_factor_ref         0.3462
_reflns_number_gt                1026
_reflns_number_total             3182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901174p_si_002.cif
_cod_data_source_block           s12z
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
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_cod_database_code               4303463