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_7110690
_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            'C36 H42 B Cl N6 O0.5 S3 Zn'
_chemical_formula_weight         774.57
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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            16
_cell_length_a                   19.6233(18)
_cell_length_b                   24.930(2)
_cell_length_c                   33.100(2)
_cell_measurement_temperature    233(2)
_cell_volume                     16193(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            107971
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.9188
_exptl_absorpt_correction_T_min  0.8466
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00006(2)
_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   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         19041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.715
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                10046
_reflns_number_total             19041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906561jsup1.cif
_cod_data_source_block           zncls10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C36 H42 B Cl N6 O0.50 S3 Zn'
_cod_database_code               7110690