Discriminating between lanthanide ions: self-assembly of heterodimetallic triple-stranded helicates
André, Nicolas; Scopelliti, Rosario; Hopfgartner, Gérard; Piguet, Claude; Bünzli, Jean-Claude G.; Chemical Communications  (2002) 214–; doi:10.1039/b109065h

data_7114282
_publ_section_title
;
 Discriminating between lanthanide ions: self-assembly of heterodimetallic
 triple-stranded helicates
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_page_first              214
_journal_paper_doi               10.1039/b109065h
_journal_year                    2002
_chemical_formula_sum            'C144 H153 Cl6 Eu La N33 O27'
_chemical_formula_weight         3281.56
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.759(3)
_cell_length_b                   26.369(5)
_cell_length_c                   37.217(7)
_cell_measurement_reflns_used    '322 spots from first image'
_cell_measurement_temperature    143(2)
_cell_volume                     14484(5)
_computing_cell_refinement       'marresearch marHKL, 1.9.1'
_computing_data_collection       'marresearch mar345, 1.2.11'
_computing_data_reduction        'marresearch marHKL'
_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 0.724
_diffrn_measured_fraction_theta_max 0.724
_diffrn_measurement_device_type  'mar345 IPDS'
_diffrn_measurement_method
'60 images with deltaphi = 3 degrees and exp. time = 180 sec.'
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            46327
_diffrn_reflns_theta_full        24.36
_diffrn_reflns_theta_max         24.36
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             6744
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00187(11)
_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   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1805
_refine_ls_number_reflns         17176
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1288P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                9911
_reflns_number_total             17176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109065h.txt
_cod_data_source_block           bunz55
_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      P2(1)/c
_cod_database_code               7114282