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_7010623
_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            'C97 H134 F18 Lu2 N24 O54 S6'
_chemical_formula_weight         3384.58
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.239(3)
_cell_length_b                   35.095(7)
_cell_length_c                   29.656(6)
_cell_measurement_temperature    143(2)
_cell_volume                     13776(5)
_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 0.646
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32581
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.087
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.00353(18)
_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   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1471
_refine_ls_number_reflns         15734
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2781
_reflns_number_gt                8864
_reflns_number_total             15734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101312m.txt
_cod_data_source_block           bunz38
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7010623