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_7114945
_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            'C105 H133 Cl2 N9 O15 Zn'
_chemical_formula_weight         1897.47
_chemical_name_common            '[Zn(X6Et3Imet3)(HCONH2)]2+,2(ClO4-)'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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.
_cell_angle_beta                 96.394(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   23.752(1)
_cell_length_b                   16.1345(8)
_cell_length_c                   27.385(1)
_cell_measurement_reflns_used    12808
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      2.5
_cell_volume                     10429.4(8)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'KappaCCD (Nonius, 1998)'
_diffrn_measurement_method       'Phi scan'
_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  0.224
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12808
_diffrn_reflns_theta_full        22.71
_diffrn_reflns_theta_max         22.71
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.352
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         12808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1199
_refine_ls_shift/su_max          0.618
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1116P)^2^+45.5085P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2788
_refine_ls_wR_factor_ref         0.3002
_reflns_number_gt                10072
_reflns_number_total             12808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102322p.txt
_cod_data_source_block           shelxl_2
_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_sg_symbol_H-M      P21/c
_cod_database_code               7114945