#------------------------------------------------------------------------------
#$Date: 2021-01-27 00:41:04 +0200 (Wed, 27 Jan 2021) $
#$Revision: 261241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518425.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_4518425
loop_
_publ_author_name
'Das, Manik'
'Mukherjee, Somali'
'Brandao, Paula'
'Seth, Saikat Kumar'
'Giri, Santanab'
'Mati, Soumya Sundar'
'Samanta, Bidhan Chandra'
'Laha, Soumik'
'Maity, Tithi'
_publ_section_title
;
 Active Bromoaniline--Aldehyde Conjugate Systems and Their Complexes as
 Versatile Sensors of Multiple Cations with Logic Formulation and
 Efficient DNA/HSA-Binding Efficacy: Combined Experimental and Theoretical
 Approach
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c05189
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 Br2 N2 O2 Zn1'
_chemical_formula_sum            'C26 H18 Br2 N2 O2 Zn'
_chemical_formula_weight         615.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-18 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 96.105(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.738(3)
_cell_length_b                   9.0322(14)
_cell_length_c                   11.8880(18)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.507
_cell_measurement_theta_min      2.698
_cell_volume                     2320.9(6)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.9'
_computing_publication_material  'SHELXL 2014/7'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28329
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.414
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    4.528
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0503
_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/[σ²(Fo²)+(0.0949P)²+3.6761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2552
_reflns_number_total             3503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c05189_si_003.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H18 Br2 N2 O2 Zn1'
_cod_database_code               4518425
_publcif_datablock.id            {3641ca71-4fdd-4387-ac32-40fe89cb09b6}
_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.
;
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.48137(8) 0.7500 0.0463(2) Uani 1 2 d S T P . .
Br1 Br 0.34295(2) -0.07151(6) 0.39004(4) 0.0685(2) Uani 1 1 d . . . . .
O1 O 0.57492(13) 0.5871(3) 0.7868(2) 0.0536(7) Uani 1 1 d . . . . .
N1 N 0.52674(13) 0.3729(3) 0.6146(2) 0.0391(6) Uani 1 1 d . . . . .
C8 C 0.48660(15) 0.2662(4) 0.5582(3) 0.0398(7) Uani 1 1 d . . . . .
C1 C 0.62184(16) 0.5929(4) 0.7258(3) 0.0433(7) Uani 1 1 d . . . . .
C7 C 0.57823(16) 0.4082(4) 0.5754(3) 0.0439(7) Uani 1 1 d . . . . .
H7 H 0.5861 0.3627 0.5082 0.053 Uiso 1 1 calc R U . . .
C10 C 0.39873(19) 0.1067(5) 0.5695(3) 0.0543(9) Uani 1 1 d . . . . .
H10 H 0.3682 0.0686 0.6103 0.065 Uiso 1 1 calc R U . . .
C6 C 0.62451(16) 0.5097(4) 0.6240(3) 0.0440(7) Uani 1 1 d . . . . .
C11 C 0.40268(18) 0.0619(4) 0.4590(3) 0.0481(8) Uani 1 1 d . . . . .
C12 C 0.44833(19) 0.1156(5) 0.3985(3) 0.0493(8) Uani 1 1 d . . . . .
H12 H 0.4510 0.0839 0.3248 0.059 Uiso 1 1 calc R U . . .
C13 C 0.49003(18) 0.2167(4) 0.4480(3) 0.0466(8) Uani 1 1 d . . . . .
H13 H 0.5211 0.2527 0.4073 0.056 Uiso 1 1 calc R U . . .
C2 C 0.67120(17) 0.6865(5) 0.7611(4) 0.0533(9) Uani 1 1 d . . . . .
H2 H 0.6704 0.7406 0.8275 0.064 Uiso 1 1 calc R U . . .
C9 C 0.44027(17) 0.2075(5) 0.6176(3) 0.0522(9) Uani 1 1 d . . . . .
H9 H 0.4376 0.2378 0.6917 0.063 Uiso 1 1 calc R U . . .
C4 C 0.72442(19) 0.6211(7) 0.6014(5) 0.0712(14) Uani 1 1 d . . . . .
H4 H 0.7585 0.6307 0.5608 0.085 Uiso 1 1 calc R U . . .
C3 C 0.72116(18) 0.7004(6) 0.6994(4) 0.0633(12) Uani 1 1 d . . . . .
H3 H 0.7532 0.7644 0.7245 0.076 Uiso 1 1 calc R U . . .
C5 C 0.67675(18) 0.5278(6) 0.5644(4) 0.0625(11) Uani 1 1 d . . . . .
H5 H 0.6789 0.4748 0.4979 0.075 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 0.0033 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 119.6(2) . 2_656 ?
O1 Zn1 N1 96.61(12) . . ?
O1 Zn1 N1 111.85(11) 2_656 . ?
O1 Zn1 N1 111.85(11) . 2_656 ?
O1 Zn1 N1 96.61(12) 2_656 2_656 ?
N1 Zn1 N1 122.06(17) . 2_656 ?
C1 O1 Zn1 126.2(3) . . ?
C7 N1 C8 120.5(3) . . ?
C7 N1 Zn1 119.9(2) . . ?
C8 N1 Zn1 119.4(2) . . ?
C13 C8 C9 117.9(3) . . ?
C13 C8 N1 124.8(3) . . ?
C9 C8 N1 117.3(3) . . ?
O1 C1 C2 118.4(4) . . ?
O1 C1 C6 123.3(3) . . ?
C2 C1 C6 118.3(3) . . ?
N1 C7 C6 127.3(3) . . ?
N1 C7 H7 116.3 . . ?
C6 C7 H7 116.3 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C7 116.0(4) . . ?
C1 C6 C7 125.9(3) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 Br1 119.9(3) . . ?
C10 C11 Br1 119.2(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
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 1.899(3) . ?
Zn1 O1 1.899(3) 2_656 ?
Zn1 N1 2.022(3) . ?
Zn1 N1 2.022(3) 2_656 ?
Br1 C11 1.893(4) . ?
O1 C1 1.314(4) . ?
N1 C7 1.297(5) . ?
N1 C8 1.420(4) . ?
C8 C13 1.393(5) . ?
C8 C9 1.395(5) . ?
C1 C2 1.395(5) . ?
C1 C6 1.431(5) . ?
C7 C6 1.436(6) . ?
C7 H7 0.9300 . ?
C10 C9 1.364(6) . ?
C10 C11 1.386(6) . ?
C10 H10 0.9300 . ?
C6 C5 1.410(5) . ?
C11 C12 1.374(6) . ?
C12 C13 1.374(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C2 C3 1.379(6) . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C4 C5 1.372(7) . ?
C4 C3 1.375(8) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{3641ca71-4fdd-4387-ac32-40fe89cb09b6} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{3641ca71-4fdd-4387-ac32-40fe89cb09b6} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
CB
