Importance of the chromophore orientation to the ligand-to-metal energy transfer in lanthanide complexes with pendant-arm fitted cyclen derivatives
Zucchi, Gaël; Scopelliti, Rosario; Bünzli, Jean-Claude G.; Journal of the Chemical Society, Dalton Transactions  (2001) 1975–; doi:10.1039/b101312m

data_7010624
_publ_section_title
;
 Importance of the chromophore orientation to the ligand-to-metal
 energy transfer in lanthanide complexes with pendant-arm fitted cyclen
 derivatives&#x200A;
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1975
_journal_paper_doi               10.1039/b101312m
_journal_year                    2001
_chemical_formula_sum            'C46 H56 Eu F9 N12 O24 S3'
_chemical_formula_weight         1580.17
_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                87.85(3)
_cell_angle_beta                 84.358(10)
_cell_angle_gamma                86.51(3)
_cell_formula_units_Z            2
_cell_length_a                   12.897(2)
_cell_length_b                   12.942(5)
_cell_length_c                   19.237(3)
_cell_measurement_temperature    143(2)
_cell_volume                     3187.8(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.724
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17821
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.7875
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.102
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         10739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.1055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+95.8923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2858
_refine_ls_wR_factor_ref         0.2917
_reflns_number_gt                9621
_reflns_number_total             10739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101312m.txt
_cod_data_source_block           bunz30
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010624