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_4345922
_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         'C23.5 H16 N3 O7.5 Tb, 3(H2 O)'
_chemical_formula_sum            'C23.5 H22 N3 O10.5 Tb'
_chemical_formula_weight         673.36
_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 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7412(3)
_cell_length_b                   23.7760(6)
_cell_length_c                   24.6736(7)
_cell_measurement_reflns_used    8985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.5700
_cell_measurement_theta_min      3.5880
_cell_volume                     5127.9(3)
_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      173.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25208
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.444
_diffrn_reflns_theta_min         3.583
_exptl_absorpt_coefficient_mu    14.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19473
_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    1.744
_exptl_crystal_description       needle
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+41.0191P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4437
_reflns_number_total             5305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00252_si_002.cif
_cod_data_source_block           mcf-53(tb)-guest
_cod_original_formula_sum        'C23.50 H22 N3 O10.50 Tb'
_cod_database_code               4345922
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_min   ?8
_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) groups, All O(H,H) groups
2. Others
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5) O9(0.5) H9A(0.5) H9B(0.5) O10(0.5)
 H10A(0.5) H10B(0.5) O11(0.5) O12(0.5) H12(0.5) C24(0.5) H24(0.5) O13(0.5)
 H13A(0.5) H13B(0.5) O14(0.5) H14A(0.5) H14B(0.5)
3.a Riding coordinates:
 O7(H7A,H7B), O9(H9A,H9B), O10(H10A,H10B), O12(H12), O13(H13A,H13B), O14(H14A,
 H14B)
3.b Rotating group:
 O8(H8A,H8B)
3.c 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), C24(H24)
;
_shelx_res_checksum              609
_shelx_hkl_checksum              54761
_olex2_submission_special_instructions 'No special instructions were received'