Bioactive Heterometallic Cu<sup>II</sup>-Zn<sup>II</sup> Complexes with Potential Biomedical Applications.
Majumder, Ishani; Chakraborty, Prateeti; Álvarez, Raquel; Gonzalez-Diaz, Myriam; Peláez, Rafael; Ellahioui, Younes; Bauza, Antonio; Frontera, Antonio; Zangrando, Ennio; Gómez-Ruiz, Santiago; Das, Debasis; ACS omega 3 (2018) 13343–13353; doi:10.1021/acsomega.8b01260

data_4515899
_publ_section_title
;
 Bioactive Heterometallic Cu<sup>II</sup>-Zn<sup>II</sup> Complexes with
 Potential Biomedical Applications.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              13343
_journal_page_last               13353
_journal_paper_doi               10.1021/acsomega.8b01260
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C38 H36 Cl4 Cu2 N8 O12 Zn2'
_chemical_formula_sum            'C38 H36 Cl4 Cu2 N8 O12 Zn2'
_chemical_formula_weight         1196.37
_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                 96.773(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0800(4)
_cell_length_b                   17.9664(8)
_cell_length_c                   12.4991(6)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.10
_cell_volume                     2247.81(17)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24392
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         1.994
_exptl_absorpt_coefficient_mu    2.295
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+2.2400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3302
_reflns_number_total             3970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01260_si_005.cif
_cod_data_source_block           4
_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
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515899
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
'Bruker (2001). Sadabs. Bruker AXS Inc., Madison, Wisconsin, USA'
_shelx_res_checksum              76728
_shelx_hkl_checksum              37365