Self-assembly of highly luminescent lanthanide complexes promoted by pyridine-tetrazolate ligands.
Andreiadis, Eugen S.; Imbert, Daniel; Pécaut, Jacques; Demadrille, Renaud; Mazzanti, Marinella; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1268–1277; doi:10.1039/c1dt11627d

data_7017894
_publ_section_title
;
 Self-assembly of highly luminescent lanthanide complexes promoted by
 pyridine-tetrazolate ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1268
_journal_page_last               1277
_journal_paper_doi               10.1039/c1dt11627d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C29 H41 Eu K3 N27 O8'
_chemical_formula_weight         1165.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.752(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2814(7)
_cell_length_b                   10.7776(3)
_cell_length_c                   26.07570(10)
_cell_measurement_reflns_used    13554
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9358
_cell_measurement_theta_min      3.0099
_cell_volume                     4704.4(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
1 omega -54.00 42.00 1.0000 2.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 17.3113 -42.0000 49.0000 0.0000 0.0000 96

2 omega 4.00 54.00 1.0000 2.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.8738 0.0000 240.0000 0.0000 0.0000 50

3 omega -92.00 8.00 1.0000 2.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.8738 0.0000 30.0000 0.0000 0.0000 100

4 omega -89.00 -38.00 1.0000 2.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.8738 -77.0000 210.0000 0.0000 0.0000 51

5 omega 0.00 51.00 1.0000 2.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.8738 77.0000 120.0000 0.0000 0.0000 51

6 omega -88.00 -40.00 1.0000 2.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.8738 -45.0000 120.0000 0.0000 0.0000 48

7 omega -32.00 -5.00 1.0000 2.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.8738 45.0000 150.0000 0.0000 0.0000 27

8 omega -38.00 7.00 1.0000 2.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -18.8738 45.0000 30.0000 0.0000 0.0000 45

;
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22598
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_T_max  0.6983
_exptl_absorpt_correction_T_min  0.4923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+3.5730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                5208
_reflns_number_total             5622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11627d.txt
_cod_data_source_block           ea107
_cod_depositor_comments
;

2018-11-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C58 H82 Eu2 K6 N54 O16'
_cod_original_formula_weight         2330.30
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7017894