Mononuclear tris(2-mercapto-1-arylimidazolyl)hydroborato complexes of zinc, [TmAr]ZnX: structural evidence that a sulfur rich coordination environment promotes the formation of a tetrahedral alcohol complex in a synthetic analogue of LADH
Kimblin, Clare; Bridgewater, Brian M.; Churchill, David G.; Parkin, Gerard; Chemical Communications  (1999) 2301–; doi:10.1039/a906561j

data_7110688
_publ_section_title
;
 Mononuclear tris(2-mercapto-1-arylimidazolyl)hydroborato complexes of
 zinc, [TmAr]ZnX: structural evidence that a sulfur rich coordination
 environment promotes the formation of a tetrahedral alcohol complex in a
 synthetic analogue of LADH
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2301
_journal_paper_doi               10.1039/a906561j
_journal_year                    1999
_chemical_formula_sum            'C38 H42 B Cl6 I N6 S3 Zn'
_chemical_formula_weight         1094.74
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9632(9)
_cell_length_b                   22.3542(11)
_cell_length_c                   22.7952(12)
_cell_measurement_temperature    223(2)
_cell_volume                     9663.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67247
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.6385
_exptl_absorpt_correction_T_min  0.5595
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00008(5)
_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   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         11592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+33.6460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                8543
_reflns_number_total             11592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906561jsup1.cif
_cod_data_source_block           cks10
_cod_database_code               7110688