Porous metal‒organic frameworks with Lewis basic nitrogen sites for high-capacity methane storage
Li, Bin; Wen, Hui-Min; Wang, Hailong; Wu, Hui; Yildirim, Taner; Zhou, Wei; Chen, Banglin; Energy Environ. Sci. 8 (2015) 2504–; doi:10.1039/C5EE01531F

data_1520752
_publ_section_title
;
 Porous metal--organic frameworks with Lewis basic nitrogen sites for
 high-capacity methane storage
;
_journal_issue                   8
_journal_name_full               'Energy Environ. Sci.'
_journal_page_first              2504
_journal_paper_doi               10.1039/C5EE01531F
_journal_volume                  8
_journal_year                    2015
_chemical_formula_sum            'C20 H12 Cu2 N2 O10'
_chemical_formula_weight         567.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.7387(3)
_cell_length_b                   18.7387(3)
_cell_length_c                   37.4863(8)
_cell_measurement_temperature    100(2)
_cell_volume                     11399.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            13796
_diffrn_reflns_theta_full        74.06
_diffrn_reflns_theta_max         74.06
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_correction_T_min  0.8319
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2799
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0290P)^2^+56.6064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2376
_reflns_number_total             2799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ee01531f2.cif
_cod_data_source_block           cuhl30
_cod_depositor_comments          'Adding full bibliography for 1520752.cif.'
_cod_original_sg_symbol_H-M      'R-3 m'
_cod_database_code               1520752