Syntheses and crystal structures of the dimer [{Zn(SPh)2(bpy)}2(μ-bpy)] and two forms of the zigzag co-ordination polymer [{Zn(SPh)2(μ-bpy)}n], (bpy = 4,4′-bipyridyl)
Sampanthar, Jeyagowry T.; Vittal, Jagadese J.; Journal of the Chemical Society, Dalton Transactions  (1999) 1993–; doi:10.1039/a901416k

data_7027331
_publ_section_title
;
 Syntheses and crystal structures of the dimer [{Zn(SPh)2(bpy)}2(\m-bpy)]
 and two forms of the zigzag co-ordination polymer [{Zn(SPh)2(\m-bpy)}n],
 (bpy&#x2005;=&#x2005;4,4&#x2032;-bipyridyl)
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1993
_journal_paper_doi               10.1039/a901416k
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_structural     '[Zn^2^(SPh)^4^(4-4'-bipy)^3^]'
_chemical_formula_sum            'C54 H44 N6 S4 Zn2'
_chemical_formula_weight         1035.93
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.85
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4276(3)
_cell_length_b                   17.5358(1)
_cell_length_c                   9.9439(2)
_cell_measurement_reflns_used    7012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      1.87
_cell_volume                     2431.77(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method       'frames \w 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15177
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.7353
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'big blocks'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0006(3)
_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_all   1.039
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment
; 
riding models
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+1.2586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0839
_refine_ls_wR_factor_obs         0.0754
_reflns_number_observed          4312
_reflns_number_total             5936
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901416ksup1.cif
_cod_data_source_block           gow5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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^)+(0.0245P)^2^+1.2586P] 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^)+(0.0245P)^2^+1.2586P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2431.78(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7027331