Two lanthanide-based metal‒organic frameworks for highly efficient adsorption and removal of fluoride ions from water
Ma, Aiqing; Ke, Fei; Jiang, Jing; Yuan, Qiaoyu; Luo, Zhidong; Liu, Jianqiang; Kumar, Abhinav; CrystEngComm 19 (2017) 2172–; doi:10.1039/C7CE00291B

data_7227915
_publ_section_title
;
 Two lanthanide-based metal--organic frameworks for highly efficient
 adsorption and removal of fluoride ions from water
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2172
_journal_paper_doi               10.1039/C7CE00291B
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety
'Ce2 (N O 3)2 (C22 H10 O8) (H2 O)4, 4(C3 H7 N O)'
_chemical_formula_sum            'C34 H46 Ce2 N6 O22'
_chemical_formula_weight         1171.01
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-03-12 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.9661(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.5147(15)
_cell_length_b                   13.4137(8)
_cell_length_c                   14.6329(9)
_cell_measurement_reflns_used    6898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2937
_cell_measurement_theta_min      2.3402
_cell_volume                     4899.2(5)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16658
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_min         2.340
_exptl_absorpt_coefficient_mu    1.915
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.869
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+36.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                4611
_reflns_number_total             6341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00291b2.cif
_cod_data_source_block           ce
_cod_depositor_comments          'Adding full bibliography for 7227915.cif.'
_cod_database_code               7227915
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.832
_diffrn_reflns_v_r_equivalents   0.0432
_shelxl_version_number           2014/6
_shelx_res_checksum              34731
_shelx_fab_checksum              65779