Synthesis of a 3D lanthanum(III) MOFs as a multi-chemosensor to Cr(VI)-containing anion and Fe(III) cation based on a flexible ligand
Ma, Yang-Min; Liu, Tong; Huang, Wen-Huan; Journal of Solid State Chemistry 258 (2018) 176–180; doi:10.1016/j.jssc.2017.10.017

data_1561235
_publ_section_title
;
 Synthesis of a 3D lanthanum(III) MOFs as a multi-chemosensor to
 Cr(VI)-containing anion and Fe(III) cation based on a flexible ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              176
_journal_page_last               180
_journal_paper_doi               10.1016/j.jssc.2017.10.017
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         '0.25(C168 H112 La8 O76)'
_chemical_formula_sum            'C42 H28 La2 O19'
_chemical_formula_weight         1114.46
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.817(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.212(13)
_cell_length_b                   9.037(4)
_cell_length_c                   16.369(7)
_cell_measurement_reflns_used    3317
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.37
_cell_volume                     4119(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10625
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.86
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0636 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8860.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0496P)^2^+5.0451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3171
_reflns_number_total             3999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-176.cif
_cod_data_source_block           1
_cod_database_code               1561235
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2WA,H2WB} of O2W
 At 1.5 times of:
  {H1WA,H1WB} of O1W
2. Restrained distances
 H2WA-O2W
 0.85 with sigma of 0.02
 O2W-H2WB
 0.85 with sigma of 0.02
 H2WA-H2WB
 1.25 with sigma of 0.02
3. Others
 Fixed Sof: H2WA(0.5) H2WB(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C11(H11), C12(H12), C10(H10), C9(H9), C18(H18),
 C16(H16), C17(H17), C19(H19)
;