Synthesis, characterization and biological evaluation of Pd(ii), Cu(ii), Re(i) and <sup>99m</sup>Tc(i) thiazole-based complexes.
Mašković, Jelena M; Hatzidimitriou, Antonios; Damjanović, Ana; Stanojković, Tatjana P; Trifunović, Srećko R; Geronikaki, Athina A.; Papagiannopoulou, Dionysia; MedChemComm 9 (2018) 831–842; doi:10.1039/c8md00067k

data_7121490
_publ_section_title
;
 Synthesis, characterization and biological evaluation of Pd(ii), Cu(ii),
 Re(i) and <sup>99m</sup>Tc(i) thiazole-based complexes.
;
_journal_issue                   5
_journal_name_full               MedChemComm
_journal_page_first              831
_journal_page_last               842
_journal_paper_doi               10.1039/c8md00067k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C24 H28 Cl2 Cu1 N4 S4'
_chemical_formula_sum            'C24 H28 Cl2 Cu N4 S4'
_chemical_formula_weight         635.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.416(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.911(11)
_cell_length_b                   8.771(4)
_cell_length_c                   8.088(4)
_cell_measurement_reflns_used    182
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1410.0(12)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23119
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.830
_diffrn_reflns_theta_min         1.024
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0003007
_refine_ls_shift/su_mean         0.0000209
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 5.13 5.86 3.14 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1036
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1012
_reflns_limit_h_max              24
_reflns_limit_h_min              -23
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1881
_reflns_number_total             2636
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            c8md00067k2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121489--7121490.cif.
;
_cod_original_cell_volume        1409.9(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H28 Cl2 Cu1 N4 S4'
_cod_database_code               7121490