#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:37:36 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061015.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_7061015
loop_
_publ_author_name
'Saha, Urmila'
'Mabhai, Subhabrata'
'Das, Bhriguram'
'Kumar, Gopinatha Suresh'
'Brandão, Paula'
'Dolai, Malay'
_publ_section_title
;
 Combined theoretical and experimental investigation of a DNA interactive
 poly-hydroxyl enamine tautomer exhibiting “turn on” sensing
 for Zn2+ in pseudo-aqueous medium
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20806
_journal_page_last               20817
_journal_paper_doi               10.1039/D1NJ03510J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C12 H16 Br N O5'
_chemical_formula_weight         334.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-26 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.998(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2787(16)
_cell_length_b                   10.7136(13)
_cell_length_c                   10.6360(14)
_cell_measurement_reflns_used    432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      3.02
_cell_volume                     1330.7(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15131
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.144
_diffrn_reflns_theta_min         1.744
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6225
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0370
_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)+(0.0267P)²+0.5203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2701
_reflns_number_total             3589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03510j2.cif
_cod_data_source_block           f
_cod_depositor_comments          'Adding full bibliography for 7061015.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061015
_shelx_shelxl_version_number     2018/3
_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   0.605
_shelx_estimated_absorpt_t_max   0.913
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br Br -0.04442(2) 0.48688(2) 0.81101(3) 0.02745(9) Uani 1 1 d . . . . .
O1 O 0.29752(14) 0.59788(13) 0.52675(17) 0.0180(4) Uani 1 1 d . . . . .
O2 O 0.20014(15) 0.37663(14) 0.49456(18) 0.0223(4) Uani 1 1 d . . . . .
O3 O 0.55056(15) 0.77492(14) 0.60397(17) 0.0183(4) Uani 1 1 d D . . . .
H3A H 0.590(2) 0.7055(17) 0.634(3) 0.044(9) Uiso 1 1 d D . . . .
O4 O 0.46370(17) 1.10246(14) 0.62315(18) 0.0244(4) Uani 1 1 d D . . . .
H4A H 0.451(3) 1.148(3) 0.551(2) 0.051(10) Uiso 1 1 d D . . . .
O5 O 0.35310(14) 1.04219(13) 0.83729(17) 0.0180(4) Uani 1 1 d D . . . .
H5A H 0.324(3) 1.012(2) 0.897(3) 0.051(10) Uiso 1 1 d D . . . .
N1 N 0.35786(17) 0.79542(16) 0.6748(2) 0.0144(4) Uani 1 1 d . . . . .
H1 H 0.366(2) 0.746(2) 0.620(3) 0.021(7) Uiso 1 1 d . . . . .
C1 C 0.2299(2) 0.57295(19) 0.5950(2) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.1698(2) 0.45532(19) 0.5787(2) 0.0167(5) Uani 1 1 d . . . . .
C3 C 0.0918(2) 0.4306(2) 0.6430(3) 0.0192(5) Uani 1 1 d . . . . .
H3 H 0.051082 0.353847 0.628176 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0717(2) 0.5194(2) 0.7317(3) 0.0185(5) Uani 1 1 d . . . . .
C5 C 0.1321(2) 0.6272(2) 0.7596(3) 0.0188(5) Uani 1 1 d . . . . .
H5 H 0.120579 0.683426 0.823372 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2130(2) 0.65538(19) 0.6925(2) 0.0151(5) Uani 1 1 d . . . . .
C7 C 0.1490(3) 0.2558(2) 0.4752(3) 0.0316(7) Uani 1 1 d . . . . .
H7A H 0.168433 0.211739 0.560048 0.047 Uiso 1 1 calc R U . . .
H7B H 0.177665 0.208392 0.413257 0.047 Uiso 1 1 calc R U . . .
H7C H 0.065596 0.264223 0.439131 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2810(2) 0.76458(19) 0.7292(2) 0.0165(5) Uani 1 1 d . . . . .
H8 H 0.269529 0.816903 0.796149 0.020 Uiso 1 1 calc R U . . .
C9 C 0.43686(19) 0.90236(18) 0.7072(2) 0.0127(5) Uani 1 1 d . . . . .
C10 C 0.5560(2) 0.8537(2) 0.7145(2) 0.0166(5) Uani 1 1 d . . . . .
H10A H 0.607445 0.925110 0.715507 0.020 Uiso 1 1 calc R U . . .
H10B H 0.588309 0.806099 0.797463 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3911(2) 0.99620(18) 0.5944(2) 0.0170(5) Uani 1 1 d . . . . .
H11A H 0.391170 0.958655 0.509356 0.020 Uiso 1 1 calc R U . . .
H11B H 0.311624 1.020400 0.587390 0.020 Uiso 1 1 calc R U . . .
C12 C 0.4466(2) 0.96063(19) 0.8411(2) 0.0154(5) Uani 1 1 d . . . . .
H12A H 0.449912 0.893193 0.905831 0.019 Uiso 1 1 calc R U . . .
H12B H 0.519102 1.008263 0.872121 0.019 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'
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
C2 O2 C7 117.28(19) . . ?
C10 O3 H3A 108(2) . . ?
C11 O4 H4A 109(2) . . ?
C12 O5 H5A 105(2) . . ?
C8 N1 C9 127.86(19) . . ?
C8 N1 H1 115.1(18) . . ?
C9 N1 H1 116.9(18) . . ?
O1 C1 C6 123.06(19) . . ?
O1 C1 C2 120.6(2) . . ?
C6 C1 C2 116.3(2) . . ?
O2 C2 C3 125.9(2) . . ?
O2 C2 C1 112.64(19) . . ?
C3 C2 C1 121.5(2) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 Br 119.62(18) . . ?
C3 C4 Br 118.88(17) . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C8 C6 C5 118.6(2) . . ?
C8 C6 C1 120.3(2) . . ?
C5 C6 C1 120.96(19) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 122.4(2) . . ?
N1 C8 H8 118.8 . . ?
C6 C8 H8 118.8 . . ?
N1 C9 C12 113.14(17) . . ?
N1 C9 C10 107.27(16) . . ?
C12 C9 C10 107.10(19) . . ?
N1 C9 C11 105.77(19) . . ?
C12 C9 C11 111.50(17) . . ?
C10 C9 C11 112.08(18) . . ?
O3 C10 C9 110.94(19) . . ?
O3 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
O4 C11 C9 107.66(19) . . ?
O4 C11 H11A 110.2 . . ?
C9 C11 H11A 110.2 . . ?
O4 C11 H11B 110.2 . . ?
C9 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O5 C12 C9 113.07(19) . . ?
O5 C12 H12A 109.0 . . ?
C9 C12 H12A 109.0 . . ?
O5 C12 H12B 109.0 . . ?
C9 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
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
Br C4 1.900(2) . ?
O1 C1 1.288(3) . ?
O2 C2 1.363(3) . ?
O2 C7 1.426(3) . ?
O3 C10 1.431(3) . ?
O3 H3A 0.889(10) . ?
O4 C11 1.420(3) . ?
O4 H4A 0.884(10) . ?
O5 C12 1.433(3) . ?
O5 H5A 0.886(10) . ?
N1 C8 1.293(3) . ?
N1 C9 1.472(3) . ?
N1 H1 0.82(3) . ?
C1 C6 1.426(3) . ?
C1 C2 1.444(3) . ?
C2 C3 1.363(3) . ?
C3 C4 1.415(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.355(3) . ?
C5 C6 1.423(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.420(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C12 1.526(3) . ?
C9 C10 1.533(3) . ?
C9 C11 1.533(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
