Rapid hydrolytic cleavage of the mRNA model compound HPNP by glycine based macrocyclic lanthanide ribonuclease mimicsElectronic supplementary information (EI) available: full experimental details, Fig. S1???S6. See http://www.rsc.org./suppdata/cc/b2/b205349g/
Gunnlaugsson, Thorfinnur; Davies, R. Jeremy H.; Nieuwenhuyzen, Mark; Stevenson, Clarke S.; Viguier, Romain; Mulready, Sinead; Chemical Communications  (2002) 2136–; doi:10.1039/b205349g

data_7114028
_publ_section_title
;
 Rapid hydrolytic cleavage of the mRNA model compound HPNP by glycine
 based macrocyclic lanthanide ribonuclease mimicsElectronic supplementary
 information (EI) available: full experimental details, Fig. S1???S6. See
 http://www.rsc.org./suppdata/cc/b2/b205349g/
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2136
_journal_paper_doi               10.1039/b205349g
_journal_year                    2002
_chemical_formula_sum            'C33 H48 Eu F15 K2 N8 O27 S5'
_chemical_formula_weight         1664.25
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2721(8)
_cell_length_b                   17.2721(8)
_cell_length_c                   21.0475(14)
_cell_measurement_temperature    153(2)
_cell_volume                     6279.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51944
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.786
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+10.3423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                2661
_reflns_number_total             3844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205349g.txt
_cod_data_source_block           sm94m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               7114028