μ-4,4'-Bipyridyl-1:2κ^2^<i>N</i>:<i>N</i>'-methanol-2κ<i>O</i>-tetrakis(tri-<i>tert</i>-butoxysilanethiolato)-1κ^4^<i>O</i>,<i>S</i>;2κ^2^<i>S</i>-dizinc(II)
Dołega, Anna; Baranowska, Katarzyna; Acta Crystallographica Section E 64 (2008) m616–m617; doi:10.1107/S1600536808008210

data_2218073
_publ_section_title
\m-4,4'-Bipyridyl-1:2\k^2^<i>N</i>:<i>N</i>'-methanol-2\k<i>O</i>-tetrakis(tri-<i>tert</i>-butoxysilanethiolato)-1\k^4^<i>O</i>,<i>S</i>;2\k^2^<i>S</i>-dizinc(II)
_journal_coeditor_code           CI2570
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m616
_journal_page_last               m617
_journal_paper_doi               10.1107/S1600536808008210
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Zn2 (C12 H27 O3 S Si)4 (C10 H8 N2) (C H4 O)]'
_chemical_formula_moiety         'C59 H120 N2 O13 S4 Si4 Zn2'
_chemical_formula_sum            'C59 H120 N2 O13 S4 Si4 Zn2'
_chemical_formula_weight         1436.91
_chemical_name_systematic
;
\m-4,4'-bipyridyl-1:2\k^2^<i>N</i>:<i>N</i>'-methanol-2\kO-tetrakis(tri-
<i>tert</i>-butoxysilanethiolato)-1\k^4^O,S;2\k^2^S-dizinc(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.127(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5897(2)
_cell_length_b                   36.8378(11)
_cell_length_c                   22.7611(5)
_cell_measurement_reflns_used    12077
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.483
_cell_measurement_theta_min      2.2164
_cell_volume                     7938.9(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       '\w scans, 0.70 deg width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15025
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.659
_refine_ls_abs_structure_details 'Flack (1983); 2104 Friedel pairs'
_refine_ls_abs_structure_Flack   0.462(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         9143
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+7.4679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                8015
_reflns_number_total             9143
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2570.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2218073
_cod_database_fobs_code          2218073