Copper(II) complexes with (<i>E</i>)-4-(2-(pyridin-2-ylmethylene)hydrazinyl)quinazoline and non-steroidal anti-inflammatory drugs: structure and biological evaluation.
Kakoulidou, Chrisoula; Hatzidimitriou, Antonios G.; Psomas, George; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7115–7129; doi:10.1039/d5dt00435g

data_7718449
_publ_section_title
;
 Copper(II) complexes with
 (<i>E</i>)-4-(2-(pyridin-2-ylmethylene)hydrazinyl)quinazoline and
 non-steroidal anti-inflammatory drugs: structure and biological
 evaluation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7115
_journal_page_last               7129
_journal_paper_doi               10.1039/d5dt00435g
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H20 Cl2 Cu1 N6 O2'
_chemical_formula_sum            'C28 H20 Cl2 Cu N6 O2'
_chemical_formula_weight         606.96
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2025-01-21 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.802(2)
_cell_length_b                   16.079(5)
_cell_length_c                   21.082(7)
_cell_measurement_reflns_used    232
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2644.7(14)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         1.593
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; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            pink
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'Flack (1983), 3004 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.002(17)
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_shift/su_max          0.0006427
_refine_ls_shift/su_mean         0.0000405
_refine_ls_structure_factor_coef Fsqd
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;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3819
_reflns_number_total             5080
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.83
_oxford_diffrn_Wilson_scale      240.69
_oxford_refine_ls_r_factor_ref   0.0433
_oxford_refine_ls_scale          0.089188(17)
_oxford_reflns_number_all        5059
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d5dt00435g2.cif
_cod_data_source_block           I_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718446--7718449.cif.
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C28 H20 Cl2 Cu1 N6 O2'
_cod_database_code               7718449