Modulation of pore shape and adsorption selectivity by ligand functionalization in a series of “rob”-like flexible metal‒organic frameworks
Cepeda, Javier; Pérez-Mendoza, Manuel; Calahorro, Antonio J.; Casati, Nicola; Seco, José Manuel; Aragones-Anglada, Marta; Moghadam, Peyman Z.; Fairen-Jimenez, David; Rodríguez-Diéguez, Antonio; Journal of Materials Chemistry A 6 (2018) 17409–; doi:10.1039/C8TA04316G

data_7237151
_publ_section_title
;
 Modulation of pore shape and adsorption selectivity by ligand
 functionalization in a series of &#x201C;rob&#x201D;-like flexible
 metal--organic frameworks
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              17409
_journal_paper_doi               10.1039/C8TA04316G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C13 H15 Cu N2 O4, 2(H2 O)'
_chemical_formula_sum            'C13 H19 Cu N2 O6'
_chemical_formula_weight         362.84
_chemical_name_systematic
'poly-{[(mu-1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene)-kN,N')bis(mu4-2,2'-dimethylglutarato-kO:kO':kO'':kO''')dicopper(II)] tetrahydrate}'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-04-10 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.253(1)
_cell_length_b                   13.608(1)
_cell_length_c                   9.146(2)
_cell_measurement_reflns_used    25819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.338
_cell_measurement_theta_min      2.34
_cell_volume                     3387.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0929
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25819
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.300
_diffrn_reflns_theta_max         23.291
_diffrn_reflns_theta_min         2.698
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1504
_exptl_crystal_preparation       adsorption
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
TITL shelx     C 2/c        R = 0.05
CELL   27.2530   13.6080    9.1460     90.00     92.81     90.00
SPGR C2/c
Q101 0.885 0.114 0.222 !       0.58 eA-3
Q102 0.796 0.096-0.003 !       0.56 eA-3
Q103 0.784 0.502 0.464 !       0.54 eA-3
Q104 0.773 0.191 0.368 !       0.53 eA-3
Q105 0.298 0.315 0.476 !       0.52 eA-3
Q106 0.188 0.401 0.031 !       0.52 eA-3
Q107 0.263 0.179 0.374 !       0.51 eA-3
;
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1703
_reflns_number_total             2432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta04316g2.cif
_cod_data_source_block           GR-MOF-4
_cod_original_cell_volume        3387.8(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237151
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014-3
_shelx_res_checksum              45757
_shelx_hkl_checksum              92913
_shelx_fab_checksum              91453