Zn(ii) coordination to tren-based tris-macrocycles. Activity of their trinuclear Zn(ii) complexes in carboxy- and phosphate-ester hydrolysisElectronic supplementary information (ESI) available: ligand protonation constants determined in 0.1 mol dm?3 NMe4NO3 solutions at 298.1 K and 308.1 K. See http://www.rsc.org/suppdata/dt/b3/b306577d/
Bazzicalupi, Carla; Bencini, Andrea; Berni, Emanuela; Giorgi, Claudia; Maoggi, Sauro; Valtancoli, Barbara; Dalton Transactions  (2003) 3574–; doi:10.1039/b306577d

data_7013346
_publ_section_title
;
 Zn(ii) coordination to tren-based tris-macrocycles. Activity of their
 trinuclear Zn(ii) complexes in carboxy- and phosphate-ester
 hydrolysisElectronic supplementary information (ESI) available: ligand
 protonation constants determined in 0.1 mol dm?3 NMe4NO3 solutions at
 298.1 K and 308.1 K. See http://www.rsc.org/suppdata/dt/b3/b306577d/
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3574
_journal_paper_doi               10.1039/b306577d
_journal_year                    2003
_chemical_formula_moiety         '(C30N13H69Zn3Cl3 3+), (ClO4 -1)3, (H2 O)'
_chemical_formula_sum            'C30 H71 Cl6 N13 O13 Zn3'
_chemical_formula_weight         1230.81
_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                90.000
_cell_angle_beta                 99.000(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.9390(10)
_cell_length_b                   29.5390(10)
_cell_length_c                   22.459(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     5202.0(12)
_computing_cell_refinement       'BRUKER, XSCANS'
_computing_data_collection       'BRUKER, XSCANS'
_computing_data_reduction        'BRUKER, XSCANS'
_computing_molecular_graphics    'ORTEP_3 (Ver.1.01/b) (Farrugia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7063
_diffrn_reflns_theta_full        50.06
_diffrn_reflns_theta_max         50.06
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.018
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorrless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00011(8)
_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   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         5256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1469P)^2^+33.1004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2764
_reflns_number_gt                4052
_reflns_number_total             5256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306577d.txt
_cod_data_source_block           '[Zn3LCl3](ClO4)3(H2O)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'PSI-Scan' changed to 'psi-scan'
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_cell_volume        5202.0(11)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7013346