The unique rht-MOF platform, ideal for pinpointing the functionalization and CO2 adsorption relationship
Ryan Luebke; Jarrod Eubank; Amy Cairns; Youssef Belmabkhout; Lukasz Wojtas; Mohamed Eddaoudi; Chem.Commun. 48 (2012) 1455–; doi:10.1039/c1cc15962c

data_7107284
_publ_section_title
;
 The unique rht-MOF platform, ideal for pinpointing the functionalization
 and CO2 adsorption relationship
;
_journal_name_full               Chem.Commun.
_journal_page_first              1455
_journal_paper_doi               10.1039/c1cc15962c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C27 H12 Cu3 N6 O15'
_chemical_formula_weight         851.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                   26.6700(3)
_cell_length_b                   26.6700(3)
_cell_length_c                   38.0416(10)
_cell_measurement_reflns_used    2921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.0
_cell_measurement_theta_min      2.32
_cell_volume                     27058.6(8)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            44425
_diffrn_reflns_theta_full        65.45
_diffrn_reflns_theta_max         65.45
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             6768
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10968
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                6194
_reflns_number_total             10968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15962c.txt
_cod_data_source_block           me948_0m
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7107284