Fabrication of porous metal‒organic frameworks via a mixed-ligand strategy for highly selective and efficient dye adsorption in aqueous solution
Zhang, Xueqiong; Gao, Yanfei; Liu, Houting; Liu, Zhiliang; CrystEngComm 17 (2015) 6037–; doi:10.1039/C5CE00862J

data_7220930
_publ_section_title
;
 Fabrication of porous metal--organic frameworks via a mixed-ligand
 strategy for highly selective and efficient dye adsorption in aqueous
 solution
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6037
_journal_paper_doi               10.1039/C5CE00862J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C60 H40 N12 O12 Zn3'
_chemical_formula_weight         1320.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           27
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2c'
_symmetry_space_group_name_H-M   'P c c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-30 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9914(2)
_cell_length_b                   20.2561(4)
_cell_length_c                   23.3703(5)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.9590
_cell_measurement_theta_min      7.6810
_cell_volume                     6623.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23257
_diffrn_reflns_theta_full        67.24
_diffrn_reflns_theta_max         67.24
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  0.8255
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_coef       0.00050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11073
_refine_ls_number_restraints     2149
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0895
_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^)+(0.1507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2794
_reflns_number_gt                5625
_reflns_number_total             11073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00862j2.cif
_cod_data_source_block           exp_3547
_cod_depositor_comments
'Adding full bibliography for 7220928--7220930.cif.'
_cod_original_sg_symbol_H-M      Pcc2
_cod_database_code               7220930