Tetrakis(μ-triisopropylsilanethiolato)-1:2κ^4^<i>S</i>:<i>S</i>;2:3κ^4^<i>S</i>:<i>S</i>-bis(triisopropylsilanethiolato)-1κ<i>S</i>,3κ<i>S</i>-trizinc(II)
Medina-Ramírez, Iliana E.; Fink, Mark J.; Donahue, James P.; Acta Crystallographica Section C 65 (2009) m475–m477; doi:10.1107/S0108270109045570

data_2017430
_publ_section_title
Tetrakis(\m-triisopropylsilanethiolato)-1:2\k^4^<i>S</i>:<i>S</i>;2:3\k^4^<i>S</i>:<i>S</i>-bis(triisopropylsilanethiolato)-1\k<i>S</i>,3\k<i>S</i>-trizinc(II)
_journal_coeditor_code           FN3038
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m475
_journal_page_last               m477
_journal_paper_doi               10.1107/S0108270109045570
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn3 (C9 H21 S Si)6]'
_chemical_formula_moiety         'C54 H126 S6 Si6 Zn3'
_chemical_formula_sum            'C54 H126 S6 Si6 Zn3'
_chemical_formula_weight         1332.56
_chemical_name_systematic
;
Tetrakis(\m-triisopropylsilanethiolato)-\
1:2\k^4^<i>S</i>:<i>S</i>;2:3\k^4^<i>S</i>:<i>S</i>-\
bis(triisopropylsilanethiolato)-1\k<i>S</i>,3\k<i>S</i>-trizinc(II)
;
_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                90.00
_cell_angle_beta                 101.564(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.179(7)
_cell_length_b                   13.746(6)
_cell_length_c                   36.180(16)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.296
_cell_volume                     7396(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEXI CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            63046
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         17610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0087P)^2^+16.3584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                15542
_reflns_number_total             17610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017430
_cod_database_fobs_code          2017430