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_1564191
_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            'C34 H23 N2 O4 Zn'
_chemical_formula_weight         588.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.493(2)
_cell_length_b                   10.877(2)
_cell_length_c                   27.057(5)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.95
_cell_measurement_theta_min      4.38
_cell_volume                     3087.8(10)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            93241
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.698
_diffrn_reflns_theta_min         2.018
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1251P)^2^+1.9937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2199
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4069
_reflns_number_total             5658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex_4.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3087.8(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564191
_shelx_shelxl_version_number     2016/6