Cation Sensing by a Luminescent Metal-Organic Framework with Multiple Lewis Basic Sites
Qun Tang; Shuxia Liu; Yiwei Liu; Jun Miao; Shujun Li; Li Zhang; Zhan Shi; Zhiping Zheng; Inorganic Chemistry 52 (2013) 2799–2801; doi:10.1021/ic400029p

data_4334244
_publ_contact_author_address
;
Key Lab for Polyoxometalate Science of Ministry of Education 
College of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       liusx@nenu.edu.cn
_publ_contact_author_fax         +86-431-85099328
_publ_contact_author_name        'Shuxia Liu'
_publ_contact_author_phone       +86-431-85099328
_publ_section_title
;
 Cation Sensing by a Luminescent Metal-Organic Framework with Multiple
 Lewis Basic Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2799
_journal_page_last               2801
_journal_paper_doi               10.1021/ic400029p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C21 H27 N6 Nd O7, 3(O)'
_chemical_formula_sum            'C21 H27 N6 Nd O10'
_chemical_formula_weight         667.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.939(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5888(7)
_cell_length_b                   26.7362(10)
_cell_length_c                   8.1881(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      3.39
_cell_volume                     3565.6(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.2396
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15815
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      1.244
_exptl_crystal_description       needle
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.199
_refine_diff_density_max         2.654
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                3820
_reflns_number_total             9732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400029p_si_002_4.cif
_cod_data_source_block           compound-4
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4334244