Lanthanide Loading of Luminescent Multi-Tridentate Polymers under Thermodynamic Control.
Babel, Lucille; Hoang, Thi Nhu Y.; Nozary, Homayoun; Salamanca, Jasmina; Guénée, Laure; Piguet, Claude; Inorganic chemistry 53 (2014) 3568–; doi:10.1021/ic4030525

data_4337944
_publ_section_title
;
 Lanthanide Loading of Luminescent Multi-Tridentate Polymers under
 Thermodynamic Control.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3568
_journal_paper_doi               10.1021/ic4030525
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C56 H44 F18 La N5 O6, 0.34(C2 H3 N)'
_chemical_formula_sum            'C56.68 H45.02 F18 La N5.34 O6'
_chemical_formula_weight         1377.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.623(2)
_cell_angle_beta                 80.305(2)
_cell_angle_gamma                84.1280(19)
_cell_formula_units_Z            2
_cell_length_a                   12.3685(3)
_cell_length_b                   14.2012(3)
_cell_length_c                   18.0980(5)
_cell_measurement_reflns_used    19693
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.1406
_cell_measurement_theta_min      2.5579
_cell_volume                     3015.73(13)
_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    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  SHELX_acta
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34411
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.30
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    6.442
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1379
_exptl_crystal_size_max          0.2872
_exptl_crystal_size_mid          0.0943
_exptl_crystal_size_min          0.0578
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         11890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+3.8467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                10952
_reflns_number_total             11890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4030525_si_002.cif
_cod_data_source_block           LaL3ph
_cod_depositor_comments          'Adding full bibliography for 4337944.cif.'
_cod_original_cell_volume        3015.75(13)
_cod_database_code               4337944