A new bis(imidazolyl)(alkylthiolate) tripodal ligand and the spontaneous formation of a disulfide-linked, hydroxo-bridged dinuclear zinc complexElectronic supplementary information (ESI) available: synthesis and characterisation of compounds 1???5. See http://www.rsc.org/suppdata/cc/b2/b207770a/
Karambelkar, Vivek V.; Krishnamurthy, Divya; Stern, Charlotte L.; Zakharov, Lev N.; Rheingold, Arnold L.; Goldberg, David P.; Chemical Communications  (2002) 2772–; doi:10.1039/b207770a

data_7114425
_publ_section_title
;
 A new bis(imidazolyl)(alkylthiolate) tripodal ligand and the spontaneous
 formation of a disulfide-linked, hydroxo-bridged dinuclear zinc
 complexElectronic supplementary information (ESI) available: synthesis
 and characterisation of compounds 1???5. See
 http://www.rsc.org/suppdata/cc/b2/b207770a/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2772
_journal_paper_doi               10.1039/b207770a
_journal_year                    2002
_chemical_formula_sum            'C78 H76 B3 F12 N10 O4 S2 Zn2'
_chemical_formula_weight         1672.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 121.576(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.526(10)
_cell_length_b                   14.601(5)
_cell_length_c                   25.161(9)
_cell_measurement_temperature    153(2)
_cell_volume                     8928(5)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.1065
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40192
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.8441
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.676
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_hydrogen_treatment    idealized
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         10690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.390
_refine_ls_R_factor_all          0.2080
_refine_ls_R_factor_gt           0.1248
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3547
_refine_ls_wR_factor_ref         0.4179
_reflns_number_gt                5598
_reflns_number_total             10690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207770a.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114425