#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:36:36 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055643.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7055643
loop_
_publ_author_name
'Sultana, Kishwar'
'Zaib, Sumera'
'Hassan Khan, Najm ul'
'Khan, Imtiaz'
'Shahid, Khadija'
'Simpson, Jim'
'Iqbal, Jamshed'
_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 et al., 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       'ω 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/[σ²(Fo²)+(0.0497P)²+0.4726P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.5000 1.15523(4) 0.16713(3) 0.02014(16) Uani 1 2 d S T P
Cl1 Cl 0.5000 1.15316(8) -0.02521(8) 0.0309(2) Uani 1 2 d S T P
Cl2 Cl 0.5000 1.35362(8) 0.24158(10) 0.0297(2) Uani 1 2 d S T P
O1 O 0.41406(11) 1.03824(16) 0.21902(17) 0.0260(4) Uani 1 1 d . . .
O2 O 0.29994(11) 0.52940(17) -0.00550(17) 0.0276(4) Uani 1 1 d . . .
N1 N 0.31560(13) 0.9354(2) 0.3101(2) 0.0240(4) Uani 1 1 d D . .
H1 H 0.2872(18) 0.945(3) 0.364(2) 0.029 Uiso 1 1 d D U .
C1 C 0.31265(16) 0.8291(2) 0.2308(3) 0.0222(5) Uani 1 1 d . . .
C2 C 0.38031(13) 0.7592(3) 0.2071(3) 0.0255(5) Uani 1 1 d . . .
H2 H 0.4287 0.7816 0.2440 0.031 Uiso 1 1 calc R U .
C3 C 0.37835(17) 0.6567(2) 0.1301(3) 0.0248(6) Uani 1 1 d . . .
H3 H 0.4250 0.6086 0.1142 0.030 Uiso 1 1 calc R U .
C4 C 0.30736(14) 0.6251(3) 0.0761(3) 0.0223(5) Uani 1 1 d . . .
C5 C 0.23834(15) 0.6928(3) 0.1025(2) 0.0250(5) Uani 1 1 d . . .
H5 H 0.1895 0.6689 0.0677 0.030 Uiso 1 1 calc R U .
C6 C 0.24128(13) 0.7952(2) 0.1797(2) 0.0253(5) Uani 1 1 d . . .
H6 H 0.1945 0.8420 0.1976 0.030 Uiso 1 1 calc R U .
C7 C 0.36954(17) 1.1261(3) 0.4010(3) 0.0289(6) Uani 1 1 d . . .
H7A H 0.4140 1.1060 0.4524 0.043 Uiso 1 1 calc R U .
H7B H 0.3199 1.1206 0.4446 0.043 Uiso 1 1 calc R U .
H7C H 0.3759 1.2137 0.3702 0.043 Uiso 1 1 calc R U .
C8 C 0.36781(14) 1.0315(2) 0.3031(2) 0.0228(5) Uani 1 1 d . . .
C9 C 0.36995(17) 0.4593(3) -0.0376(3) 0.0327(6) Uani 1 1 d . . .
H9A H 0.4081 0.5186 -0.0733 0.049 Uiso 1 1 calc R U .
H9B H 0.3560 0.3913 -0.0930 0.049 Uiso 1 1 calc R U .
H9C H 0.3936 0.4202 0.0315 0.049 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O1 Zn1 O1 94.12(11) 4_655
O1 Zn1 Cl1 107.23(6) 4_655
O1 Zn1 Cl1 107.23(6) .
O1 Zn1 Cl2 116.52(5) 4_655
O1 Zn1 Cl2 116.52(5) .
Cl1 Zn1 Cl2 113.27(4) .
C8 O1 Zn1 136.68(16) .
C4 O2 C9 117.8(2) .
C8 N1 C1 123.9(2) .
C8 N1 H1 111(2) .
C1 N1 H1 125(2) .
C2 C1 C6 120.2(2) .
C2 C1 N1 120.0(2) .
C6 C1 N1 119.8(2) .
C1 C2 C3 120.6(2) .
C1 C2 H2 119.7 .
C3 C2 H2 119.7 .
C2 C3 C4 119.3(2) .
C2 C3 H3 120.4 .
C4 C3 H3 120.4 .
O2 C4 C3 123.8(2) .
O2 C4 C5 115.9(2) .
C3 C4 C5 120.3(2) .
C6 C5 C4 119.7(2) .
C6 C5 H5 120.2 .
C4 C5 H5 120.2 .
C5 C6 C1 119.9(2) .
C5 C6 H6 120.1 .
C1 C6 H6 120.1 .
C8 C7 H7A 109.5 .
C8 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C8 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
O1 C8 N1 120.3(2) .
O1 C8 C7 122.6(2) .
N1 C8 C7 117.1(2) .
O2 C9 H9A 109.5 .
O2 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
O2 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9834(18) 4_655
Zn1 O1 1.9834(18) .
Zn1 Cl1 2.2212(10) .
Zn1 Cl2 2.2263(9) .
O1 C8 1.248(3) .
O2 C4 1.373(3) .
O2 C9 1.436(3) .
N1 C8 1.332(3) .
N1 C1 1.432(3) .
N1 H1 0.791(13) .
C1 C2 1.381(4) .
C1 C6 1.388(4) .
C2 C3 1.385(4) .
C2 H2 0.9500 .
C3 C4 1.391(4) .
C3 H3 0.9500 .
C4 C5 1.394(4) .
C5 C6 1.386(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.496(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7C Cl2 0.98 2.95 3.714(3) 135.6 .
N1 H1 O2 0.791(13) 2.124(14) 2.912(3) 173(4) 6_565
C7 H7B O2 0.98 2.62 3.458(3) 144.1 6_565
C9 H9A Cl2 0.98 2.96 3.883(3) 158.4 2_674
C7 H7B Cg1 0.98 2.90 3.451(4) 117 4_575
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C8 N1 C1 C2 51.4(4)
C8 N1 C1 C6 -129.9(3)
C6 C1 C2 C3 1.7(4)
N1 C1 C2 C3 -179.6(2)
C1 C2 C3 C4 0.3(4)
C9 O2 C4 C3 -0.7(4)
C9 O2 C4 C5 178.4(2)
C2 C3 C4 O2 176.8(3)
C2 C3 C4 C5 -2.3(4)
O2 C4 C5 C6 -176.8(2)
C3 C4 C5 C6 2.4(4)
C4 C5 C6 C1 -0.4(4)
C2 C1 C6 C5 -1.6(4)
N1 C1 C6 C5 179.7(2)
Zn1 O1 C8 N1 -179.86(18)
Zn1 O1 C8 C7 -1.7(4)
C1 N1 C8 O1 5.7(4)
C1 N1 C8 C7 -172.5(2)
