The role of π‒π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds
Hajiashrafi, Taraneh; Zekriazadeh, Roghayeh; Flanagan, Keith J.; Kia, Farnoush; Bauzá, Antonio; Frontera, Antonio; Senge, Mathias O.; Acta Crystallographica Section C 75 (2019) 178–188; doi:10.1107/S2053229618018314

data_2021448
_publ_section_title
;
 The role of \p--\p stacking and hydrogen-bonding interactions in the
 assembly of a series of isostructural group IIB coordination compounds
;
_journal_coeditor_code           SK3704
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              178
_journal_page_last               188
_journal_paper_doi               10.1107/S2053229618018314
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn Cl2 (C28 H26 N2 O4)]'
_chemical_formula_moiety         'C28 H26 Cl2 N2 O4 Zn'
_chemical_formula_sum            'C28 H26 Cl2 N2 O4 Zn'
_chemical_formula_weight         590.78
_chemical_name_systematic
Dichloridobis(2-{(<i>E</i>)-[(2-methoxyphenyl)azaniumylidene]methyl}phenolato-\k<i>O</i>)zinc(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                94.1880(10)
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_cell_angle_gamma                114.4090(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1926(2)
_cell_length_b                   10.6101(2)
_cell_length_c                   14.8057(3)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.04
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_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
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APEX3 (Bruker, 2016)
;
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SAINT (Bruker, 2015)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2015a)
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SHELXT (Sheldrick, 2015b)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0525
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_source                   'standard sealed X-ray tube'
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.117
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_refine_diff_density_min         -0.707
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11965
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.6038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                9331
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3704sup1.cif
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_cod_depositor_comments
'Adding full bibliography for 2021448--2021453.cif.'
_cod_database_code               2021448
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_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.885
_shelx_hkl_checksum              74714
_shelx_res_checksum              69086