Realization of both high hydrogen selectivity and capacity in a guest responsive metal‒organic framework
Makal, Trevor A.; Zhuang, Wenjuan; Zhou, Hong-Cai; Journal of Materials Chemistry A 1 (2013) 13502–; doi:10.1039/c3ta12761c

data_7239547
_publ_section_title
;
 Realization of both high hydrogen selectivity and capacity in a guest
 responsive metal--organic framework
;
_journal_issue                   43
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              13502
_journal_paper_doi               10.1039/c3ta12761c
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C47 H36 Cu2 N0 O12'
_chemical_formula_weight         919.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                102.288(19)
_cell_angle_beta                 91.786(18)
_cell_angle_gamma                93.300(18)
_cell_formula_units_Z            2
_cell_length_a                   15.01(2)
_cell_length_b                   16.62(2)
_cell_length_c                   19.29(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4690(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.1429
_diffrn_reflns_av_sigmaI/netI    0.6631
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36011
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.9225
_exptl_crystal_density_diffrn    0.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00126(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   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         17994
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.3232
_refine_ls_R_factor_gt           0.1440
_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^)+(0.0220P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2598
_refine_ls_wR_factor_ref         0.2789
_reflns_number_gt                2777
_reflns_number_total             17994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta12761c.txt
_cod_data_source_block           PCN-39t
_cod_original_cell_volume        4691(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239547