Monodentate and bridging behaviour of the sulfur-containing ligand 4'-[4-(methylsulfanyl)phenyl]-4,2':6',4''-terpyridine in two discrete zinc(II) complexes with acetylacetonate
Granifo, Juan; Gaviño, Rubén; Freire, Eleonora; Baggio, Ricardo; Acta Crystallographica Section C 68 (2012) m269–m274; doi:10.1107/S010827011203483X

data_2018615
_publ_section_title
;
 Monodentate and bridging behaviour of the sulfur-containing ligand
 4'-[4-(methylsulfanyl)phenyl]-4,2':6',4''-terpyridine in two discrete
 zinc(II) complexes with acetylacetonate
;
_journal_coeditor_code           FA3281
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m269
_journal_page_last               m274
_journal_paper_doi               10.1107/S010827011203483X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C5 H7 O2)2 (C22 H17 N3 S)2]'
_chemical_formula_moiety         'C54 H48 N6 O4 S2 Zn'
_chemical_formula_sum            'C54 H48 N6 O4 S2 Zn'
_chemical_formula_weight         974.47
_chemical_name_systematic
;
bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')bis{4'-[4-(methylsulfanyl)phenyl]-
4,2':6',4''-terpyridine-\k<i>N</i>^1^}zinc(II)
;
_space_group_IT_number           15
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_cell_angle_beta                 99.187(3)
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_cell_volume                     4674.5(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
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_diffrn_reflns_limit_l_min       -22
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         0.274
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5288
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_fobs_code          2018615