Exploiting the potential of aryl acetamide derived Zn(ii) complexes in medicinal chemistry: synthesis, structural analysis, assessment of biological profile and molecular docking studies
Sultana, Kishwar; Zaib, Sumera; Hassan Khan, Najm ul; Khan, Imtiaz; Shahid, Khadija; Simpson, Jim; Iqbal, Jamshed; New J. Chem. 40 (2016) 7084–; doi:10.1039/C5NJ03531G

data_7055643
_publ_section_title
;
 Exploiting the potential of aryl acetamide derived Zn(ii) complexes in
 medicinal chemistry: synthesis, structural analysis, assessment of
 biological profile and molecular docking studies
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              7084
_journal_paper_doi               10.1039/C5NJ03531G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C18 H22 Cl2 N2 O4 Zn'
_chemical_formula_sum            'C18 H22 Cl2 N2 O4 Zn'
_chemical_formula_weight         466.64
_chemical_name_systematic
;
dichlorido-bis[N-(4-methoxyphenyl)acetamide-O]-zinc(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-15 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8955(6)
_cell_length_b                   10.3515(4)
_cell_length_c                   11.5475(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.33
_cell_measurement_theta_min      5.01
_cell_volume                     2019.59(14)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2010 )'
_computing_data_collection       'APEX2  (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2010 )'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material
;
UdMX (Maris, 2004), enCIFer (Allen <i>et al.</i>, 2004), 
PLATON (Spek, 2009),  PublCIF (Westrip 2010), WINGX (Farrugia 1997)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Microstar CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.611
_diffrn_reflns_theta_min         5.010
_exptl_absorpt_coefficient_mu    4.350
_exptl_absorpt_correction_T_max  0.8045
_exptl_absorpt_correction_T_min  0.4720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1754
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0497P)^2^+0.4726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1747
_reflns_number_total             1754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03531g2.cif
_cod_data_source_block           ABDU
_cod_depositor_comments          'Adding full bibliography for 7055643.cif.'
_cod_database_code               7055643
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.409
_shelx_estimated_absorpt_t_max   0.812
_iucr_geom_hbonds_special_details
;
Cg1 is the centroid of the C1...C6 benzene ring. 
;
_shelx_res_checksum              41003