Unprecedented self-assembly of M3L2 trinuclear lanthanide complexes assisted by a flexible tripodal ligand containing terpyridine binding units
Bretonnière, Yann; Mazzanti, Marinella; Wietzke, Raphael; Pécaut, Jacques; Chemical Communications  (2000) 1543–; doi:10.1039/b004152l

data_7115141
_publ_section_title
;
 Unprecedented self-assembly of M3L2 trinuclear lanthanide complexes
 assisted by a flexible tripodal ligand containing terpyridine binding
 units
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1543
_journal_paper_doi               10.1039/b004152l
_journal_year                    2000
_chemical_formula_sum            'C121 H104 F27 La3 N28 O37 S9'
_chemical_formula_weight         3760.59
_chemical_name_common
'[La3(?3-trenterpy)2(Otf)4(H2O)2](Otf)5.2H2O.2CH3CN'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2737(9)
_cell_length_b                   26.4590(12)
_cell_length_c                   30.2609(14)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      1.51
_cell_volume                     15396.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.1029
_diffrn_reflns_av_sigmaI/netI    0.1779
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            50062
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7520
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.498
_refine_diff_density_min         -2.400
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         18848
_refine_ls_number_restraints     999
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.934
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.2881
_reflns_number_gt                7659
_reflns_number_total             18848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004152l.txt
_cod_data_source_block           La3(trenterpy)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7115141