Synthesis and reactivity of a C3-symmetric trinuclear zinc(II) hydroxide catalyst efficient at phosphate diester transesterification.
Mitra, Ranjan; Peters, Matthew W.; Scott, Michael J.; Dalton transactions (Cambridge, England : 2003)  (2007) 3924–3935; doi:10.1039/b706386e

data_7005880
_publ_section_title
;
 Synthesis and reactivity of a C3-symmetric trinuclear zinc(II)
 hydroxide catalyst efficient at phosphate diester transesterification.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3924
_journal_page_last               3935
_journal_paper_doi               10.1039/b706386e
_journal_year                    2007
_chemical_formula_sum            'C74 H105 N9 O4'
_chemical_formula_weight         1184.67
_chemical_name_common            '5,free ligand'
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   16.7988(5)
_cell_length_b                   16.7988(5)
_cell_length_c                   102.377(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     25020.1(14)
_computing_cell_refinement       'Smart CCD'
_computing_data_collection       'Smart CCD'
_computing_data_reduction        Saint
_computing_molecular_graphics    'SHELX XP'
_computing_publication_material  'Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart CCD'
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       123
_diffrn_reflns_limit_l_min       -134
_diffrn_reflns_number            55786
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.727010
_exptl_absorpt_correction_type   'Corrected by Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00011(4)
_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   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                2885
_reflns_number_total             6727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706386e.txt
_cod_data_source_block           freeamineligand
_cod_original_cell_volume        25020.1(15)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7005880