Two novel analogous Ni(II) and Cd(II) complexes of an imidazole based Schiff base obtained from imidazole-4-carbaldehyde and 2-aminophenol
Serkan Demir; Turan K. Yazicilar; Murat Tas; Inorganica Chimica Acta  (2014) 398–406; doi:10.1016/j.ica.2013.09.047

data_1543956
_publ_section_title
;
 Two novel analogous Ni(II) and Cd(II) complexes of an imidazole based
 Schiff base obtained from imidazole-4-carbaldehyde and 2-aminophenol
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              398
_journal_page_last               406
_journal_paper_doi               10.1016/j.ica.2013.09.047
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C10 H9 Cd0.5 Cl N3 O'
_chemical_formula_weight         278.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.368(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8899(5)
_cell_length_b                   25.058(2)
_cell_length_c                   7.5601(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2603.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.857
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
 (compiled Aug  3 2011,13:03:54)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+3.7767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2383
_reflns_number_gt                1552
_reflns_number_total             2581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-398-406-1.cif
_cod_data_source_block           133
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.047' was changed to
'10.1016/j.ica.2013.09.047'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        2603.4(3)
_cod_original_formula_sum        'C10 H9 Cd0.50 Cl N3 O'
_cod_database_code               1543956