A microporous metal-organic framework with polarized trifluoromethyl groups for high methane storage.
Chang, Ganggang; Li, Bin; Wang, Hailong; Bao, Zongbi; Yildirim, Taner; Yao, Zizhu; Xiang, Shengchang; Zhou, Wei; Chen, Banglin; Chemical communications (Cambridge, England) 51 (2015) 14789–14792; doi:10.1039/c5cc05850c

data_7117867
_publ_section_title
;
 A microporous metal-organic framework with polarized trifluoromethyl
 groups for high methane storage.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14789
_journal_page_last               14792
_journal_paper_doi               10.1039/c5cc05850c
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C12 H6 Cu F3 O5'
_chemical_formula_weight         350.72
_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
_audit_update_record
;
2015-07-07 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.5283(4)
_cell_length_b                   18.5283(4)
_cell_length_c                   38.8075(8)
_cell_measurement_temperature    293(2)
_cell_volume                     11537.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            19420
_diffrn_reflns_theta_full        74.06
_diffrn_reflns_theta_max         74.06
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.493
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3402
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0583
_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^)+(0.1182P)^2^+4.0679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                2453
_reflns_number_total             2846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc05850c2.cif
_cod_data_source_block           platon
_cod_original_cell_volume        11537.6(4)
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum        'C12 H6 Cu F3 O5 '
_cod_database_code               7117867