Synthesis, characterization and biological application of dinuclear Cu(II) complexes of Schiff base ligands of galactochloralose and α-chloralose
Salman, Yeşim; Barlas, Fırat Barış; Yavuz, Murat; Kaya, Kerem; Timur, Suna; Telli, Fatma Çetin; Inorganica Chimica Acta 483 (2018) 98–105; doi:10.1016/j.ica.2018.08.010

data_1563799
_publ_section_title
;
 Synthesis, characterization and biological application of dinuclear
 Cu(II) complexes of Schiff base ligands of galactochloralose and
 \a-chloralose
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              98
_journal_page_last               105
_journal_paper_doi               10.1016/j.ica.2018.08.010
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C30 H28 Cl6 Cu2 N2 O12'
_chemical_formula_sum            'C30 H28 Cl6 Cu2 N2 O12'
_chemical_formula_weight         948.32
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.966(2)
_cell_angle_beta                 89.948(3)
_cell_angle_gamma                60.027(2)
_cell_formula_units_Z            6
_cell_length_a                   12.8223(13)
_cell_length_b                   12.8239(9)
_cell_length_c                   38.138(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     5432.4(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  BRUKER_D8_VENTURE
_diffrn_measurement_method       omega_Phi_Scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1619
_diffrn_reflns_av_unetI/netI     0.2305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            150010
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.909
_diffrn_source                   Sealed_Tube
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       rod
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.850
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details
;
 Flack x determined using 6415 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(8)
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2822
_refine_ls_number_reflns         37802
_refine_ls_number_restraints     2319
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.2072
_refine_ls_R_factor_gt           0.0862
_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^)+(0.0919P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                18740
_reflns_number_total             37802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-98.cif
_cod_data_source_block           Schiff-4CuComplex_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi_Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        5432.5(8)
_cod_database_code               1563799
_shelx_shelxl_version_number     2014/7