Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies
Marandi, Farzin; Moeini, Keyvan; Alizadeh, Fereshteh; Mardani, Zahra; Quah, Ching Kheng; Loh, Wan-Sin; Woollins, J. Derek; Inorganica Chimica Acta 482 (2018) 717–725; doi:10.1016/j.ica.2018.07.014

data_1563989
_publ_section_title
;
 Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence
 of \b-diketone ligand; supported by structural, spectral, theoretical and
 docking studies
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              717
_journal_page_last               725
_journal_paper_doi               10.1016/j.ica.2018.07.014
_journal_volume                  482
_journal_year                    2018
_chemical_formula_moiety         'C70 H52 N2 O8 Zn2'
_chemical_formula_sum            'C70 H52 N2 O8 Zn2'
_chemical_formula_weight         1179.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.739(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8018(14)
_cell_length_b                   28.923(4)
_cell_length_c                   18.183(2)
_cell_measurement_reflns_used    5448
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.76
_cell_measurement_theta_min      2.24
_cell_volume                     5668.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.1416
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            117745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.325
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.7693
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0317P)^2^+4.0170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5749
_reflns_number_total             12379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-482-717.cif
_cod_data_source_block           mo_fa3_0m
_cod_original_cell_volume        5668.6(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563989
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.586
_shelx_estimated_absorpt_t_max   0.954