A series of mononuclear lanthanide complexes featuring 3-D supramolecular networks: synthesis, characterization and luminescent properties for sensing guest molecules.
Ahmad, Waqar; Zhang, Lijuan; Zhou, Yunshan; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 13 (2014) 660–670; doi:10.1039/c3pp50346a

data_1514168
_publ_section_title
;
 A series of mononuclear lanthanide complexes featuring 3-D supramolecular
 networks: synthesis, characterization and luminescent properties for
 sensing guest molecules.
;
_journal_issue                   4
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              660
_journal_page_last               670
_journal_paper_doi               10.1039/c3pp50346a
_journal_volume                  13
_journal_year                    2014
_chemical_formula_moiety         'C21 H18 N9 O9 Tb, H2 O'
_chemical_formula_sum            'C21 H20 N9 O10 Tb'
_chemical_formula_weight         717.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2013-06-25
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.887(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9758(2)
_cell_length_b                   21.4942(13)
_cell_length_c                   18.3468(12)
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    98.6
_cell_measurement_theta_max      29.2759
_cell_measurement_theta_min      3.0469
_cell_volume                     2355.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      98.6
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -15.00   29.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148 -104.0000  -86.0000 44

  2 omega   -8.00   20.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711   77.0000 -180.0000 28

  3 omega  -40.00   19.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711  -77.0000 -150.0000 59

  4 omega  -47.00   47.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711  -37.0000  -60.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0488405000
_diffrn_orient_matrix_UB_12      0.0255976000
_diffrn_orient_matrix_UB_13      -0.0190332000
_diffrn_orient_matrix_UB_21      0.0153067000
_diffrn_orient_matrix_UB_22      0.0187995000
_diffrn_orient_matrix_UB_23      0.0315278000
_diffrn_orient_matrix_UB_31      0.1072140000
_diffrn_orient_matrix_UB_32      0.0090044000
_diffrn_orient_matrix_UB_33      -0.0117467000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.971
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                3640
_reflns_number_total             4641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3pp50346a.txt
_cod_data_source_block           exp_1442
_cod_database_code               1514168
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32