Membrane adsorber containing a new Sm(iii)‒organic framework for dye removal
Lee, Li-Wei; Pao, Szu-Ying; Pathak, Abhishek; Kang, Dun-Yen; Lu, Kuang-Lieh; Environmental Science: Nano 6 (2019) 1067–; doi:10.1039/C9EN00018F

data_1550729
_publ_section_title
;
 Membrane adsorber containing a new Sm(iii)--organic framework for dye
 removal
;
_journal_issue                   4
_journal_name_full               'Environmental Science: Nano'
_journal_page_first              1067
_journal_paper_doi               10.1039/C9EN00018F
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C40 H8 O45 Sm4'
_chemical_formula_sum            'C40 H8 O45 Sm4'
_chemical_formula_weight         1809.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc216bd0
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-04 deposited with the CCDC.    2019-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                79.271(4)
_cell_angle_beta                 89.105(4)
_cell_angle_gamma                89.582(4)
_cell_formula_units_Z            1
_cell_length_a                   7.3501(9)
_cell_length_b                   13.554(2)
_cell_length_c                   13.9104(19)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.201
_cell_measurement_theta_min      2.981
_cell_volume                     1361.4(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'D8 Venture'
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32844
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    4.373
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.989
_refine_diff_density_min         -3.921
_refine_diff_density_rms         0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.1071
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+215.2927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2866
_refine_ls_wR_factor_ref         0.2969
_reflns_number_gt                3955
_reflns_number_total             4856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9en00018f2.cif
_cod_data_source_block           d20339
_cod_depositor_comments          'Adding full bibliography for 1550729.cif.'
_cod_original_cell_volume        1361.3(3)
_cod_database_code               1550729