Synthesis and Total Spontaneous Resolution of an Octanuclear Organo(oxo)zinc Complex
Pettersen, Anna; Lennartson, Anders; Håkansson, Mikael; Organometallics 28 (2009) 3567–; doi:10.1021/om900153g

data_4069346
_publ_section_title
;
 Synthesis and Total Spontaneous Resolution of an Octanuclear
 Organo(oxo)zinc Complex
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3567
_journal_paper_doi               10.1021/om900153g
_journal_volume                  28
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C56 H80 N8 O4 Zn8, 2(C5 H5 N)'
_chemical_formula_sum            'C66 H90 N10 O4 Zn8'
_chemical_formula_weight         1610.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-02-07T20:01:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.532(2)
_cell_length_b                   16.532(2)
_cell_length_c                   26.081(3)
_cell_measurement_reflns_used    50277
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.91
_cell_volume                     7128.1(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku R-Axis IIc image plate system'
_diffrn_measurement_method       'oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50277
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count area
_diffrn_standards_interval_time  area
_diffrn_standards_number         area
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.4
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear, Rigaku/MSC'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack (1983), 2921 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.024(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+5.8547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                6567
_reflns_number_total             6743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900153g_si_001.cif
_cod_data_source_block           import02
_cod_original_sg_symbol_Hall     P4abw2nw
_cod_original_sg_symbol_H-M      P41212
_cod_database_code               4069346