Size-exclusive and coordination-induced selective dye adsorption in a nanotubular metal‒organic framework
Han, Yi; Sheng, Shunan; Yang, Fan; Xie, Yabo; Zhao, Minjian; Li, Jian-Rong; Journal of Materials Chemistry A 3 (2015) 12804–; doi:10.1039/C5TA00963D

data_7236058
_publ_section_title
;
 Size-exclusive and coordination-induced selective dye adsorption in a
 nanotubular metal--organic framework
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12804
_journal_paper_doi               10.1039/C5TA00963D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C32 H18 Co2 N3 Na O12'
_chemical_formula_weight         777.34
_space_group_IT_number           84
_space_group_name_Hall           '-P 4c'
_space_group_name_H-M_alt        'P 42/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-04 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8967(2)
_cell_length_b                   14.8967(2)
_cell_length_c                   10.0502(3)
_cell_measurement_reflns_used    1762
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.4390
_cell_measurement_theta_min      4.1800
_cell_volume                     2230.26(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4616
_diffrn_reflns_theta_full        73.31
_diffrn_reflns_theta_max         73.31
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    6.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45612
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0632
_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^)+(0.1260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                1630
_reflns_number_total             2308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta00963d2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P42/m
_cod_database_code               7236058