Synthesis and spectral characterizations of water soluble Cu(ii) complexes containing N-heterocyclic chelates: cell-proliferation, antioxidant and nucleic acid/serum albumin interactions
Elamathi, C.; Fronczek, Frank R.; Madankumar, A.; Prabhakaran, R.; New Journal of Chemistry 44 (2020) 4158–4170; doi:10.1039/C9NJ04136B

data_7059293
_publ_section_title
;
 Synthesis and spectral characterizations of water soluble Cu(ii)
 complexes containing N-heterocyclic chelates: cell-proliferation,
 antioxidant and nucleic acid/serum albumin interactions
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4158
_journal_page_last               4170
_journal_paper_doi               10.1039/C9NJ04136B
_journal_volume                  44
_journal_year                    2020
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C13 H10 N2'
_chemical_formula_sum            'C13 H10 N2'
_chemical_formula_weight         194.23
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_block_doi                 10.5517/ccxrb10
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-12-02 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   5.8704(12)
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_cell_measurement_temperature    150
_cell_measurement_theta_max      53.30
_cell_measurement_theta_min      4.98
_cell_volume                     999.0(3)
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.099
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_k_min       -11
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_exptl_absorpt_coefficient_mu    0.609
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_exptl_absorpt_correction_T_min  0.4709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.12
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_refine_diff_density_max         0.808
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.574
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         980
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.583
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.1200
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3536
_refine_ls_wR_factor_ref         0.3807
_reflns_number_gt                671
_reflns_number_total             980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9nj04136b2.cif
_cod_data_source_block           cha197
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
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data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
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data item '_geom_torsion_publ_flag' value 'Y' was changed to 'y' in
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/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
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data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
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/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059276--7059305.cif.

 Adding full bibliography for 7059276--7059305.cif.
;
_cod_original_cell_volume        999.0(4)
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7059293