#------------------------------------------------------------------------------
#$Date: 2022-11-08 01:56:35 +0200 (Tue, 08 Nov 2022) $
#$Revision: 279047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711702.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_7711702
loop_
_publ_author_name
'Zianna, Ariadni'
'Vradi, Ellie'
'Hatzidimitriou, Antonios G.'
'Kalogiannis, Stavros'
'Psomas, George'
_publ_section_title
;
 Zinc(ii) complexes of 3-bromo-5-chloro-salicylaldehyde: characterization
 and biological activity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02404G
_journal_year                    2022
_chemical_formula_moiety         'C26 H14 Br2 Cl2 N2 O4 Zn1'
_chemical_formula_sum            'C26 H14 Br2 Cl2 N2 O4 Zn'
_chemical_formula_weight         714.50
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.877(3)
_cell_length_b                   18.316(3)
_cell_length_c                   8.1927(15)
_cell_measurement_reflns_used    186
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2532.5(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14574
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.757
_diffrn_reflns_theta_min         1.641
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.374
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.0007337
_refine_ls_shift/su_mean         0.0000389
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0713
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0622
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1791
_reflns_number_total             2360
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.97
_oxford_diffrn_Wilson_scale      158.48
_oxford_refine_ls_r_factor_ref   0.0364
_oxford_refine_ls_scale          0.08725(2)
_oxford_reflns_number_all        2351
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d2dt02404g2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        'C26 H14 Br2 Cl2 N2 O4 Zn1'
_cod_database_code               7711702
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y,z+1/2
-x,y,-z+1/2
-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
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.5000 0.71069(4) 0.7500 0.0284 1.0000 Uani S T . . . .
O1 O 0.56882(17) 0.79524(19) 0.6351(4) 0.0424 1.0000 Uani . . . . . .
O2 O 0.42863(17) 0.72078(14) 0.5510(4) 0.0323 1.0000 Uani . . . . . .
N1 N 0.5663(2) 0.6219(2) 0.6576(4) 0.0305 1.0000 Uani . . . . . .
C1 C 0.5385(3) 0.8431(3) 0.5566(6) 0.0349 1.0000 Uani . . . . . .
C2 C 0.4616(3) 0.8431(2) 0.4791(5) 0.0317 1.0000 Uani . . . . . .
C3 C 0.4130(2) 0.7792(2) 0.4766(5) 0.0262 1.0000 Uani . . . . . .
C4 C 0.3434(2) 0.7864(2) 0.3777(5) 0.0338 1.0000 Uani . . . . . .
C5 C 0.3234(3) 0.8490(3) 0.2973(6) 0.0421 1.0000 Uani . . . . . .
C6 C 0.3716(3) 0.9099(3) 0.3116(6) 0.0447 1.0000 Uani . . . . . .
C7 C 0.4390(3) 0.9070(2) 0.3981(6) 0.0380 1.0000 Uani . . . . . .
C8 C 0.6295(3) 0.6232(3) 0.5650(6) 0.0437 1.0000 Uani . . . . . .
C9 C 0.6667(3) 0.5603(3) 0.5111(7) 0.0558 1.0000 Uani . . . . . .
C10 C 0.6364(3) 0.4954(3) 0.5534(7) 0.0564 1.0000 Uani . . . . . .
C11 C 0.5686(3) 0.4905(3) 0.6504(6) 0.0466 1.0000 Uani . . . . . .
C12 C 0.5318(3) 0.4245(3) 0.7029(7) 0.0585 1.0000 Uani . . . . . .
C13 C 0.5351(3) 0.5568(2) 0.7008(5) 0.0337 1.0000 Uani . . . . . .
Cl1 Cl 0.34541(9) 0.99031(9) 0.2102(2) 0.0741 1.0000 Uani . . . . . .
Br1 Br 0.27564(3) 0.70503(3) 0.35922(8) 0.0564 1.0000 Uani . . . . . .
H11 H 0.5680 0.8851 0.5440 0.0417 1.0000 Uiso R . . . . .
H51 H 0.2778 0.8502 0.2334 0.0509 1.0000 Uiso R . . . . .
H71 H 0.4712 0.9479 0.4034 0.0458 1.0000 Uiso R . . . . .
H81 H 0.6500 0.6681 0.5338 0.0531 1.0000 Uiso R . . . . .
H91 H 0.7122 0.5633 0.4467 0.0669 1.0000 Uiso R . . . . .
H101 H 0.6606 0.4532 0.5175 0.0680 1.0000 Uiso R . . . . .
H121 H 0.5529 0.3804 0.6697 0.0699 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 4_656 Zn1 . N1 4_656 96.39(13) yes
O1 4_656 Zn1 . O2 4_656 84.47(12) yes
N1 4_656 Zn1 . O2 4_656 95.52(12) yes
O1 4_656 Zn1 . O1 . 87.97(18) yes
N1 4_656 Zn1 . O1 . 174.61(15) yes
O2 4_656 Zn1 . O1 . 88.03(12) yes
O1 4_656 Zn1 . O2 . 88.03(12) yes
N1 4_656 Zn1 . O2 . 92.50(12) yes
O2 4_656 Zn1 . O2 . 169.58(15) yes
O1 . Zn1 . O2 . 84.47(12) yes
O1 4_656 Zn1 . N1 . 174.61(15) yes
N1 4_656 Zn1 . N1 . 79.4(2) yes
O2 4_656 Zn1 . N1 . 92.50(12) yes
O1 . Zn1 . N1 . 96.39(13) yes
O2 . Zn1 . N1 . 95.52(12) yes
Zn1 . O1 . C1 . 121.9(3) yes
Zn1 . O2 . C3 . 126.1(3) yes
Zn1 . N1 . C8 . 128.6(3) yes
Zn1 . N1 . C13 . 112.2(3) yes
C8 . N1 . C13 . 119.1(4) yes
O1 . C1 . C2 . 128.2(4) yes
O1 . C1 . H11 . 116.0 no
C2 . C1 . H11 . 115.8 no
C1 . C2 . C3 . 121.4(4) yes
C1 . C2 . C7 . 117.1(4) yes
C3 . C2 . C7 . 121.4(4) yes
C2 . C3 . O2 . 124.6(4) yes
C2 . C3 . C4 . 113.8(4) yes
O2 . C3 . C4 . 121.6(4) yes
C3 . C4 . C5 . 123.5(4) yes
C3 . C4 . Br1 . 118.0(3) yes
C5 . C4 . Br1 . 118.4(3) yes
C4 . C5 . C6 . 119.4(4) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 121.0 no
C5 . C6 . C7 . 120.7(4) yes
C5 . C6 . Cl1 . 119.3(4) yes
C7 . C6 . Cl1 . 120.0(4) yes
C2 . C7 . C6 . 121.1(5) yes
C2 . C7 . H71 . 119.6 no
C6 . C7 . H71 . 119.3 no
N1 . C8 . C9 . 122.6(5) yes
N1 . C8 . H81 . 118.6 no
C9 . C8 . H81 . 118.8 no
C8 . C9 . C10 . 118.8(5) yes
C8 . C9 . H91 . 120.3 no
C10 . C9 . H91 . 120.9 no
C9 . C10 . C11 . 121.2(5) yes
C9 . C10 . H101 . 119.5 no
C11 . C10 . H101 . 119.3 no
C10 . C11 . C12 . 125.7(5) yes
C10 . C11 . C13 . 116.2(5) yes
C12 . C11 . C13 . 118.1(5) yes
C11 . C12 . C12 4_656 122.0(3) yes
C11 . C12 . H121 . 119.0 no
C12 4_656 C12 . H121 . 119.0 no
C13 4_656 C13 . C11 . 119.9(3) yes
C13 4_656 C13 . N1 . 118.1(2) yes
C11 . C13 . N1 . 122.0(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . O1 4_656 2.153(3) yes
Zn1 . N1 4_656 2.115(4) yes
Zn1 . O2 4_656 2.036(3) yes
Zn1 . O1 . 2.153(3) yes
Zn1 . O2 . 2.036(3) yes
Zn1 . N1 . 2.115(4) yes
O1 . C1 . 1.201(5) yes
O2 . C3 . 1.259(4) yes
N1 . C8 . 1.309(6) yes
N1 . C13 . 1.350(5) yes
C1 . C2 . 1.444(6) yes
C1 . H11 . 0.923 no
C2 . C3 . 1.431(6) yes
C2 . C7 . 1.398(6) yes
C3 . C4 . 1.433(6) yes
C4 . C5 . 1.365(6) yes
C4 . Br1 . 1.884(5) yes
C5 . C6 . 1.386(7) yes
C5 . H51 . 0.931 no
C6 . C7 . 1.341(7) yes
C6 . Cl1 . 1.747(5) yes
C7 . H71 . 0.926 no
C8 . C9 . 1.384(7) yes
C8 . H81 . 0.927 no
C9 . C10 . 1.340(8) yes
C9 . H91 . 0.933 no
C10 . C11 . 1.396(8) yes
C10 . H101 . 0.922 no
C11 . C12 . 1.425(7) yes
C11 . C13 . 1.402(6) yes
C12 . C12 4_656 1.323(12) yes
C12 . H121 . 0.924 no
C13 . C13 4_656 1.433(9) yes
