#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102717.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_8102717
loop_
_publ_author_name
'Yingjie Cai'
'Wenjing Wang'
'Xinlin Qin'
'Yuguang Li'
'Wu Chen'
_publ_section_title
;
 Crystal structure of
 bis(3,5-dibromo-N-benzylsalicylaldiminato)zinc(II), Zn(C14H10Br2NO)2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              365
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C28 H20 Br4 N2 O2 Zn'
_chemical_formula_sum            'C28 H20 Br4 N2 O2 Zn'
_chemical_formula_weight         801.47
_chemical_name_systematic
; 
bis(3,5-dibromo-N-benzylsalicylaldiminato)zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.667(5)
_cell_length_b                   4.83640(10)
_cell_length_c                   24.1941(5)
_cell_measurement_reflns_used    2898
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.82
_cell_volume                     2666.4(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9692
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    6.946
_exptl_absorpt_correction_T_max  0.4222
_exptl_absorpt_correction_T_min  0.1888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+0.8429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                2152
_reflns_number_total             2598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2996.cff
_cod_data_source_block           complex-006
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2666.3(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.98762(11) 0.2500 0.03240(15) Uani 1 2 d S . .
Br1 Br 0.065441(16) 1.45315(7) 0.098916(15) 0.04165(12) Uani 1 1 d . . .
Br2 Br 0.258106(15) 0.72759(8) 0.145350(17) 0.04756(14) Uani 1 1 d . . .
C1 C 0.09067(13) 1.0768(6) 0.19374(13) 0.0295(7) Uani 1 1 d . . .
C2 C 0.11087(14) 1.1802(6) 0.14732(13) 0.0301(7) Uani 1 1 d . . .
C3 C 0.16025(13) 1.0851(7) 0.13416(14) 0.0325(8) Uani 1 1 d . . .
H3 H 0.1715 1.1583 0.1032 0.039 Uiso 1 1 calc R . .
C4 C 0.19312(13) 0.8795(7) 0.16740(14) 0.0333(7) Uani 1 1 d . . .
C5 C 0.17716(14) 0.7732(7) 0.21316(14) 0.0352(8) Uani 1 1 d . . .
H5 H 0.2001 0.6365 0.2355 0.042 Uiso 1 1 calc R . .
C6 C 0.12656(13) 0.8678(7) 0.22697(13) 0.0308(7) Uani 1 1 d . . .
C7 C 0.11430(14) 0.7377(7) 0.27604(14) 0.0324(7) Uani 1 1 d . . .
H7 H 0.1428 0.6154 0.2963 0.039 Uiso 1 1 calc R . .
C8 C 0.07043(15) 0.6198(7) 0.34896(13) 0.0350(8) Uani 1 1 d . . .
H8A H 0.0941 0.4540 0.3517 0.042 Uiso 1 1 calc R . .
H8B H 0.0308 0.5643 0.3483 0.042 Uiso 1 1 calc R . .
C9 C 0.09545(14) 0.8019(6) 0.40091(13) 0.0323(7) Uani 1 1 d . . .
C10 C 0.05905(17) 0.9645(7) 0.42353(15) 0.0441(9) Uani 1 1 d . . .
H10 H 0.0187 0.9564 0.4076 0.053 Uiso 1 1 calc R . .
C11 C 0.08171(19) 1.1379(9) 0.46917(17) 0.0572(11) Uani 1 1 d . . .
H11 H 0.0566 1.2444 0.4841 0.069 Uiso 1 1 calc R . .
C12 C 0.1413(2) 1.1542(8) 0.49270(17) 0.0545(10) Uani 1 1 d . . .
H12 H 0.1567 1.2735 0.5232 0.065 Uiso 1 1 calc R . .
C13 C 0.17827(19) 0.9927(9) 0.47087(18) 0.0587(11) Uani 1 1 d . . .
H13 H 0.2187 1.0018 0.4868 0.070 Uiso 1 1 calc R . .
C14 C 0.15509(16) 0.8170(8) 0.42522(16) 0.0480(9) Uani 1 1 d . . .
H14 H 0.1801 0.7076 0.4108 0.058 Uiso 1 1 calc R . .
N1 N 0.06950(11) 0.7678(5) 0.29552(11) 0.0301(6) Uani 1 1 d . . .
O1 O 0.04251(9) 1.1720(5) 0.20280(9) 0.0355(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 125.02(13) . 2 ?
O1 Zn1 N1 95.05(10) . . ?
O1 Zn1 N1 113.49(10) 2 . ?
O1 Zn1 N1 113.48(10) . 2 ?
O1 Zn1 N1 95.05(10) 2 2 ?
N1 Zn1 N1 116.40(15) . 2 ?
O1 C1 C6 124.9(3) . . ?
O1 C1 C2 120.3(3) . . ?
C6 C1 C2 114.8(3) . . ?
C3 C2 C1 123.6(3) . . ?
C3 C2 Br1 117.9(2) . . ?
C1 C2 Br1 118.5(2) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 Br2 120.2(3) . . ?
C3 C4 Br2 119.0(2) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 C7 115.4(3) . . ?
C1 C6 C7 123.7(3) . . ?
N1 C7 C6 128.7(3) . . ?
N1 C7 H7 115.7 . . ?
C6 C7 H7 115.7 . . ?
N1 C8 C9 110.8(3) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C8 120.7(3) . . ?
C10 C9 C8 120.8(3) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 120.9(4) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C7 N1 C8 116.8(3) . . ?
C7 N1 Zn1 119.6(2) . . ?
C8 N1 Zn1 123.5(2) . . ?
C1 O1 Zn1 123.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.932(2) . ?
Zn1 O1 1.932(2) 2 ?
Zn1 N1 2.017(3) . ?
Zn1 N1 2.017(3) 2 ?
Br1 C2 1.895(3) . ?
Br2 C4 1.906(3) . ?
C1 O1 1.302(3) . ?
C1 C6 1.421(4) . ?
C1 C2 1.425(4) . ?
C2 C3 1.371(4) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(5) . ?
C5 C6 1.404(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.441(4) . ?
C7 N1 1.280(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.473(4) . ?
C8 C9 1.518(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.377(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.375(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139207275
