Chelate ring stacking interactions in the supramolecular assemblies of Zn(ii)and Cd(ii) coordination compounds: a combined experimental and theoretical study
Afkhami, Farhad Akbari; Khandar, Ali Akbar; Mahmoudi, Ghodrat; Maniukiewicz, Waldemar; Gurbanov, Atash V.; Zubkov, Fedor I.; Şahin, Onur; Yesilel, Okan Zafer; Frontera, Antonio; CrystEngComm 19 (2017) 1389–; doi:10.1039/C6CE02666D

data_7227659
_publ_section_title
;
 Chelate ring stacking interactions in the supramolecular assemblies of
 Zn(ii)and Cd(ii) coordination compounds: a combined experimental and
 theoretical study
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1389
_journal_paper_doi               10.1039/C6CE02666D
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C18 H14 Br2 N4 O Zn'
_chemical_formula_sum            'C18 H14 Br2 N4 O Zn'
_chemical_formula_weight         527.52
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-12-29 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                80.629(9)
_cell_angle_beta                 77.512(8)
_cell_angle_gamma                88.044(9)
_cell_formula_units_Z            4
_cell_length_a                   9.1458(6)
_cell_length_b                   11.7060(9)
_cell_length_c                   18.2478(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.3
_cell_volume                     1881.9(2)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software, STOE S-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'omega 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  0.0469
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18385
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    5.566
_exptl_absorpt_correction_T_max  0.3048
_exptl_absorpt_correction_T_min  0.2143
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Walker, N. & Stuart, D. (1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0272P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5762
_reflns_number_total             8410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02666d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7227656--7227662.cif.'
_cod_database_code               7227659
_shelxl_version_number           2013-4
_shelx_res_checksum              88299