Homo- and heteroleptic Zinc(II) carboxylates: Synthesis, structural characterization, and assessment of their biological significance in in vitro models
Naz, Saba; Uddin, Noor; Ullah, Kaleem; Haider, Ali; Gul, Amna; Faisal, Sulaiman; Nadhman, Akhtar; Bibi, Memoona; Yousuf, Sammer; Ali, Saqib; Inorganica Chimica Acta 511 (2020) 119849–; doi:10.1016/j.ica.2020.119849

data_1564192
_publ_section_title
;
 Homo- and heteroleptic Zinc(II) carboxylates: Synthesis, structural
 characterization, and assessment of their biological significance in in
 vitro models
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119849
_journal_paper_doi               10.1016/j.ica.2020.119849
_journal_volume                  511
_journal_year                    2020
_chemical_formula_sum            'C32 H32 N2 O5 Zn'
_chemical_formula_weight         589.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                71.7690(10)
_cell_angle_beta                 87.2530(10)
_cell_angle_gamma                67.4310(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1515(3)
_cell_length_b                   11.9391(3)
_cell_length_c                   12.0735(3)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.41
_cell_measurement_theta_min      4.23
_cell_volume                     1405.06(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38266
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.404
_diffrn_reflns_theta_min         4.231
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+1.7732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4843
_reflns_number_total             5146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            RevisedCIFofComplex3.cif
_cod_data_source_block           shelx
_cod_database_code               1564192
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              12405
_shelx_hkl_checksum              81631