Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of Zn(ii) and Cd(ii) complexes based on isonicotinoylhydrazone ligand
Afkhami, Farhad Akbari; Khandar, Ali Akbar; Mahmoudi, Ghodrat; Maniukiewicz, Waldemar; Lipkowski, Janusz; White, Jonathan M.; Waterman, Rory; García-Granda, Santiago; Zangrando, Ennio; Bauzá, Antonio; Frontera, Antonio; CrystEngComm 18 (2016) 4587–; doi:10.1039/C6CE00877A

data_7225007
_publ_section_title
;
 Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface
 analysis of Zn(ii) and Cd(ii) complexes based on isonicotinoylhydrazone
 ligand
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4587
_journal_paper_doi               10.1039/C6CE00877A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C15 H20 Cd I2 N4 O3'
_chemical_formula_sum            'C15 H20 Cd I2 N4 O3'
_chemical_formula_weight         670.57
_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-97
_audit_update_record
;
2016-03-09 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.874(3)
_cell_length_b                   15.738(5)
_cell_length_c                   15.117(7)
_cell_measurement_reflns_used    896
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      1.0
_cell_volume                     2101.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8349
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.996
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .19
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+3.2168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                4172
_reflns_number_total             4268
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6ce00877a2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7225002--7225008.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7225007