A combined experimental and theoretical approach to investigate the structure, magnetic properties and DNA binding affinity of a homodinuclear Cu(ii) complex
Ahamad, M. Naqi; Shahid, M.; Ansari, Azaj; Kumar, Manjeet; Khan, Ishaat M.; Ahmad, Musheer; Rahisuddin, Rahisuddin; Arif, Rizwan; New Journal of Chemistry 43 (2019) 7511–; doi:10.1039/C9NJ00228F

data_7058294
_publ_section_title
;
 A combined experimental and theoretical approach to investigate the
 structure, magnetic properties and DNA binding affinity of a
 homodinuclear Cu(ii) complex
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7511
_journal_paper_doi               10.1039/C9NJ00228F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C10 H22 Cu2 N2 O6'
_chemical_formula_sum            'C10 H22 Cu2 N2 O6'
_chemical_formula_weight         393.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-01-13 deposited with the CCDC.    2019-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                114.9630(10)
_cell_angle_beta                 97.9810(10)
_cell_angle_gamma                92.2600(10)
_cell_formula_units_Z            1
_cell_length_a                   4.6397(2)
_cell_length_b                   8.8879(3)
_cell_length_c                   10.1789(3)
_cell_measurement_reflns_used    4474
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.19
_cell_volume                     374.60(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Burla et al.,  2007)'
_diffrn_measured_fraction_theta_full 0.9939
_diffrn_measured_fraction_theta_max 0.9939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5940
_diffrn_reflns_theta_full        24.9991
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.7162.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.7437
_exptl_crystal_F_000             202.7653
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.3307
_refine_diff_density_min         -0.2892
_refine_diff_density_rms         0.0644
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             5.0281
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0575
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+0.3710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0457
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              9
_reflns_limit_k_min              -10
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1258
_reflns_number_total             1312
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj00228f2.cif
_cod_data_source_block           mn07_0m
_cod_depositor_comments          'Adding full bibliography for 7058294.cif.'
_cod_database_code               7058294
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), C2(H2a,H2b), C1(H1c,H1d), C3(H3a,H3b)
2.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c)
;
_olex2_submission_special_instructions 'No special instructions were received'