Structural characterization of a hybrid terpyridine‒pyrazine ligand and its one-dimensional Zn^II^ coordination polymer: a computational approach to <i>conventional</i> and <i>nonconventional</i> intermolecular interactions
Granifo, Juan; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619011161

data_2021753
_publ_section_title
;
 Structural characterization of a hybrid terpyridine--pyrazine ligand and
 its one-dimensional Zn^II^ coordination polymer: a computational approach
 to <i>conventional</i> and <i>nonconventional</i> intermolecular
 interactions
;
_journal_coeditor_code           FN3323
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619011161
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn (C5 H7 O2)2 (C25 H17 N5)]'
_chemical_formula_moiety         'C35 H31 N5 O4 Zn'
_chemical_formula_sum            'C35 H31 N5 O4 Zn'
_chemical_formula_weight         651.02
_chemical_name_systematic
<i>catena</i>-Poly[[bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')zinc]-\m-4'-[4-(pyrazin-2-yl-\k<i>N</i>^4^)phenyl]-4,2':6',4''-terpyridine-\k<i>N</i>^1^]
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 88.829(12)
_cell_angle_gamma                76.828(10)
_cell_formula_units_Z            2
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_cell_length_b                   11.2168(16)
_cell_length_c                   14.259(3)
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_cell_measurement_temperature    294(2)
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_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) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
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_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0457
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_min         3.733
_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                4668
_reflns_number_total             7056
_reflns_threshold_expression     'I > 2\s(I)'
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