Carboxy and Diphosphate Ester Hydrolysis by a Dizinc Complex with a New Alcohol-Pendant Macrocycle
Carla Bazzicalupi; Andrea Bencini; Emanuela Berni; Antonio Bianchi; Valentina Fedi; Vieri Fusi; Claudia Giorgi; Piero Paoletti; Barbara Valtancoli; Inorganic Chemistry 38 (1999) 4115–4122; doi:10.1021/ic9902929

data_4322238
_publ_section_title
;
 Carboxy and Diphosphate Ester Hydrolysis by a Dizinc Complex with a New
 Alcohol-Pendant Macrocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4115
_journal_page_last               4122
_journal_paper_doi               10.1021/ic9902929
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety
;
(Zn 2+)2, C22 H49 N6 O5 -, (Br -)2, B C24 H20 -, C H4 O
;
_chemical_formula_structural
;
(Zn)2 (C22 H49 N6 O5) (Br)2 (B C24 H20) (C H3 O)
;
_chemical_formula_sum            'C47 H73 B Br2 N6 O6 Zn2'
_chemical_formula_weight         1119.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                112.23(5)
_cell_angle_beta                 98.45(8)
_cell_angle_gamma                101.13(9)
_cell_formula_units_Z            2
_cell_length_a                   12.329(7)
_cell_length_b                   14.501(9)
_cell_length_c                   18.504(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     2915(4)
_computing_cell_refinement       'ENRAF NONIUS CAD4'
_computing_data_collection       'ENRAF NONIUS CAD4'
_computing_data_reduction        'ENRAF NONIUS CAD4'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material
;
SHELXL-93 (Sheldrick, 1993), PARST93 (Nardelli, 1993)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altamore, 1993)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5571
_diffrn_reflns_theta_max         19.98
_diffrn_reflns_theta_min         2.64
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_type   'refdelf (Walker and Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.155
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_obs          0.0822
_refine_ls_shift/esd_max         0.037
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+8.4527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2805
_refine_ls_wR_factor_obs         0.2202
_reflns_number_observed          2963
_reflns_number_total             5351
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9902929.cif
_cod_data_source_block           '[Zn2LBr2]BPh4.CH3OH'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+8.4527P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+8.4527P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2915.3(28)
_cod_database_code               4322238