Synthesis and characterisation of dimeric eight-coordinate lanthanide(III) complexes of a macrocyclic tribenzylphosphinate ligand.
Senanayake, Kanthi; Thompson, Amber L.; Howard, Judith A. K.; Botta, Mauro; Parker, David; Dalton transactions (Cambridge, England : 2003)  (2006) 5423–5428; doi:10.1039/b612189f

data_7007883
_publ_section_title
;
 Synthesis and characterisation of dimeric eight-coordinate
 lanthanide(III) complexes of a macrocyclic tribenzylphosphinate
 ligand.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5423
_journal_page_last               5428
_journal_paper_doi               10.1039/b612189f
_journal_year                    2006
_chemical_formula_moiety         'C64 H88 Eu2 N8 O12 P6, 13(O H2)'
_chemical_formula_sum            'C64 H114 Eu2 N8 O25 P6'
_chemical_formula_weight         1885.37
_chemical_melting_point          ?
_chemical_name_common
;
bis((mu!2$-1-4-7-10-tetra-azacyclododecane-1,4,7,10-tetrayl-
methyl-(trimethylene-tris(phenylphosphinato)))-europium(iii))
tridecahydrate
;
_chemical_name_systematic
;
bis((\m~2~-1-4-7-10-tetra-azacyclododecane-1,4,7,10-tetrayl-methyl-
(trimethylene-tris(phenylphosphinato)))-europium(III)) tridecahydrate
;
_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
_cell_angle_alpha                98.094(2)
_cell_angle_beta                 107.307(2)
_cell_angle_gamma                97.237(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2286(12)
_cell_length_b                   11.2774(12)
_cell_length_c                   16.8782(17)
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.861
_cell_measurement_theta_min      2.428
_cell_volume                     1988.1(4)
_computing_cell_refinement       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_collection       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_reduction        'SAINT-NT V6.45A (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       \w-scans
_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  0.1245
_diffrn_reflns_av_sigmaI/netI    0.1491
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19177
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (SHELXTL,1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.825
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0397P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                5288
_reflns_number_total             7774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612189f.txt
_cod_data_source_block           '[Eu.L^3^]~2~.13H~2~O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration' changed
to 'integration' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007883