Thermodynamics of binding of carboxylates to amphiphilic Eu3+/Cu2+ metallacrown
Tegoni, Matteo; Tropiano, Manuel; Marchiò, Luciano; Dalton Transactions  (2009) 6705–6708; doi:10.1039/b911512a

data_7001911
_publ_section_title
;
 Thermodynamics of binding of carboxylates to amphiphilic Eu3+/Cu2+
 metallacrown
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6705
_journal_page_last               6708
_journal_paper_doi               10.1039/b911512a
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C66 H80 Cu5 Eu N10 O23.50'
_chemical_formula_sum            'C66 H80 Cu5 Eu N10 O23.5'
_chemical_formula_weight         1859.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 117.285(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.890(3)
_cell_length_b                   28.850(5)
_cell_length_c                   17.610(3)
_cell_measurement_reflns_used    16800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.30
_cell_volume                     7626(2)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'theta & omega scan'
_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  0.1184
_diffrn_reflns_av_sigmaI/netI    0.1958
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77221
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.259
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1638
_refine_ls_number_reflns         29931
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                13397
_reflns_number_total             29931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911512a.txt
_cod_data_source_block           mc
_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      P21
_cod_original_formula_sum        'C66 H80 Cu5 Eu N10 O23.50'
_cod_database_code               7001911