Finely tuning MOFs towards high performance in C2H2 storage: synthesis and properties of a new MOF-505 analogue with an inserted amide functional group
Mingxing Zhang; Bin Li; Yunzhi Li; Qian Wang; Wenwei Zhang; Banglin Chen; Shuhua Li; Yi Pan; Xiaozeng You; Junfeng Bai; Chem.Commun. 52 (2016) 7241–; doi:10.1039/C6CC03198F

data_7118972
_publ_section_title
;
 Finely tuning MOFs towards high performance in C2H2 storage: synthesis
 and properties of a new MOF-505 analogue with an inserted amide
 functional group
;
_journal_coden_Cambridge         182
_journal_name_full               Chem.Commun.
_journal_page_first              7241
_journal_paper_doi               10.1039/C6CC03198F
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C51 H23 Cu6 N3 O33'
_chemical_formula_weight         1587.02
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-13 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.225(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.270
_cell_length_b                   18.631(4)
_cell_length_c                   23.512(3)
_cell_measurement_reflns_used    6764
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.568
_cell_measurement_theta_min      2.1865
_cell_volume                     12570(3)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.2226
_diffrn_reflns_av_sigmaI/netI    0.1901
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44797
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.7774
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         3.178
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         15791
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.2204
_refine_ls_R_factor_gt           0.1619
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4197
_refine_ls_wR_factor_ref         0.4466
_reflns_number_gt                5625
_reflns_number_total             15791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03198f2.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7118972
_publcif_datablock.id            {fbf7def8-2a14-4f63-ae71-2696089e34cc}