Hydrogen bonding and CH/π interactions for the stabilization of biomimetic zinc complexes: first examples of X-ray characterized alcohol and amide adducts to a tetrahedral dicationic Zn center
Sénèque, Olivier; Reinaud, Olivia; Giorgi, Michel; Chemical Communications  (2001) 984–; doi:10.1039/b102322p

data_7114944
_publ_section_title
;
 Hydrogen bonding and CH/\p interactions for the stabilization of
 biomimetic zinc complexes: first examples of X-ray characterized alcohol
 and amide adducts to a tetrahedral dicationic Zn center
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              984
_journal_paper_doi               10.1039/b102322p
_journal_year                    2001
_chemical_formula_sum            'C89 H120 Cl2 N6 O16 Zn'
_chemical_formula_weight         1666.24
_chemical_name_common            '[Zn(X6Me3Imme3)(CH3CH2OH)]2+,2(ClO4-)'
_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-97
_cell_angle_alpha                88.68(1)
_cell_angle_beta                 78.12(1)
_cell_angle_gamma                68.24(1)
_cell_formula_units_Z            2
_cell_length_a                   13.639(1)
_cell_length_b                   16.006(1)
_cell_length_c                   22.799(1)
_cell_measurement_reflns_used    12930
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      1.37
_cell_volume                     4515.7(6)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12869
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         12869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.867
_refine_ls_shift/su_mean         0.111
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.2000P)^2^+1.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3073
_refine_ls_wR_factor_ref         0.3457
_reflns_number_gt                9943
_reflns_number_total             12869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102322p.txt
_cod_data_source_block           shelx_l
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        4515.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C89 H120 Zn1 Cl2 O16 N6'
_cod_database_code               7114944