Controlled Formation of Tri- and Octanuclear Benzylthiolate Complexes of Zinc
Rainer Burth; Michael Gelinsky; Heinrich Vahrenkamp; Inorganic Chemistry 37 (1998) 2833–2836; doi:10.1021/ic971402j

data_4322811
_publ_section_title
;
 Controlled Formation of Tri- and Octanuclear Benzylthiolate Complexes of
 Zinc
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2833
_journal_page_last               2836
_journal_paper_doi               10.1021/ic971402j
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         (C13H22N)2(C112H112S17Zn8)(CH4O)5
_chemical_formula_sum            'C143 H176 N2 O5 S17 Zn8'
_chemical_formula_weight         3071.22
_chemical_name_common            '[BzEt3N]2[Zn8S(BzS)16]'
_chemical_name_systematic
;
Bis-[triethylbenzylammonium][(\m4-sulfido)-hexadeca-(benzylthiolato)-
octa-zincate]
;
_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                106.82(3)
_cell_angle_beta                 100.11(3)
_cell_angle_gamma                91.14(3)
_cell_formula_units_Z            2
_cell_length_a                   16.739(3)
_cell_length_b                   16.762(3)
_cell_length_c                   28.154(6)
_cell_measurement_temperature    205(2)
_cell_volume                     7423(3)
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      205(2)
_diffrn_measured_fraction_theta_full 0.600
_diffrn_measured_fraction_theta_max 0.600
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'phi-mode, oscillation'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29380
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        None
_diffrn_standards_interval_count None
_diffrn_standards_interval_time  None
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1565
_refine_ls_number_reflns         21887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+6.5801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                16130
_reflns_number_total             21887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic971402j_2.cif
_cod_data_source_block           g2f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+6.5801P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+6.5801P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct method' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4322811