Mixed-Lanthanide Porous Coordination Polymers Showing Range-Tunable Ratiometric Luminescence for O2 Sensing.
Ye, Jia-Wen; Lin, Jiao-Min; Mo, Zong-Wen; He, Chun-Ting; Zhou, Hao-Long; Zhang, Jie-Peng; Chen, Xiao-Ming; Inorganic chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00252

data_4345924
_publ_section_title
;
 Mixed-Lanthanide Porous Coordination Polymers Showing Range-Tunable
 Ratiometric Luminescence for O2 Sensing.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00252
_journal_year                    2017
_chemical_formula_moiety         'C23 H16 N3 O7 Tb, 4(H2 O)'
_chemical_formula_sum            'C23 H24 N3 O11 Tb'
_chemical_formula_weight         677.37
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-02-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5937(2)
_cell_length_b                   24.2425(7)
_cell_length_c                   24.6767(6)
_cell_measurement_reflns_used    13615
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.8670
_cell_measurement_theta_min      1.8120
_cell_volume                     5141.0(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.574
_diffrn_reflns_theta_min         3.582
_exptl_absorpt_coefficient_mu    14.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54925
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       needle
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+9.1827P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4665
_reflns_number_total             5338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00252_si_002.cif
_cod_data_source_block           mcf-53(tb)-h2o
_cod_database_code               4345924
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O11(0.75) H11A(0.75) H11B(0.75) O12(0.25) H12A(0.25) H12B(0.25)
3.a Riding coordinates:
 O9(H9A,H9B), O11(H11A,H11B)
3.b Free rotating group:
 O8(H8A,H8B), O10(H10A,H10B), O12(H12A,H12B)
3.c Rotating group:
 O7(H7A,H7B)
3.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23)
;
_shelx_res_checksum              19926
_shelx_hkl_checksum              57247
_olex2_submission_special_instructions 'No special instructions were received'