Crystal structure, spectroscopic, DNA binding studies and DFT calculations of a Zn(ii) complex
Mondal, Satyajit; Chakraborty, Moumita; Mondal, Antu; Pakhira, Bholanath; Mukhopadhyay, Subhra Kanti; Banik, Avishek; Sengupta, Swaraj; Chattopadhyay, Shyamal Kumar; New Journal of Chemistry 43 (2019) 5466–; doi:10.1039/C8NJ05646C

data_7058214
_publ_section_title
;
 Crystal structure, spectroscopic, DNA binding studies and DFT
 calculations of a Zn(ii) complex
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5466
_journal_paper_doi               10.1039/C8NJ05646C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C12 H20 N6 O3 Zn'
_chemical_formula_sum            'C12 H20 N6 O3 Zn'
_chemical_formula_weight         361.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-02-04
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2019-02-18 deposited with the CCDC.    2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.795(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.599(3)
_cell_length_b                   15.509(5)
_cell_length_c                   10.397(3)
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     1547.7(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker Axs Smart Apex-II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11496
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.627
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0075(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0452
_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/[\s^2^(Fo^2^)+(0.0407P)^2^+1.6557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1880
_reflns_number_total             2478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05646c2.cif
_cod_data_source_block           test8
_cod_depositor_comments          'Adding full bibliography for 7058214.cif.'
_cod_original_cell_volume        1547.7(9)
_cod_database_code               7058214
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N5-C12A \\sim N5-C12B \\sim N5-C11A \\sim N5-C11B
 with sigma of 0.02
 O2-H2A \\sim O2-H2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9A) = Uanis(C9B)
4. Rigid body (RIGU) restrains
 N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C11B)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=FVAR(1)
6.a Riding coordinates:
 O3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9B(H9BA,H9BB), C7(H7A,H7B), C0AA(H0AA,H0AB), C9A(H9AA,H9AB)
6.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C12B(H12A,H12B,H12C), C11A(H11D,H11E,H11F)
6.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1)
6.e Tetrahedral OH refined with riding coordinates:
 O2(H2A)
6.f Idealised Me refined as rotating group:
 C11B(H11A,H11B,H11C), C12A(H12D,H12E,H12F)
;
_olex2_exptl_crystal_mounting_method
;
Manually
;
_olex2_submission_special_instructions 'No special instructions were received'