Atropisomers and a copper(ii) complex derived from 1,3-dimethyl-5-(8′-quinolinylazo)-6-aminouracil: structures, magnetism and biological properties
Nandi, Nishithendu Bikash; Das, Nishan; Ghanta, Susanta; Puzari, Krishti Rekha; Dutta, Pranab; Kłak, Julia; Sieroń, Lesław; Maniukiewicz, Waldemar; Misra, Tarun Kumar; New Journal of Chemistry 47 (2023) 21633–21647; doi:10.1039/D3NJ04598F

data_7062863
_publ_section_title
;
 Atropisomers and a copper(ii) complex derived from
 1,3-dimethyl-5-(8&#x2032;-quinolinylazo)-6-aminouracil: structures,
 magnetism and biological properties
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21633
_journal_page_last               21647
_journal_paper_doi               10.1039/D3NJ04598F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C15 H17 Cu N6 O4, N O3'
_chemical_formula_sum            'C15 H17 Cu N7 O7'
_chemical_formula_weight         470.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-04-30 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.440(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8664(1)
_cell_length_b                   7.3491(1)
_cell_length_c                   20.4216(2)
_cell_measurement_reflns_used    32894
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.4750
_cell_measurement_theta_min      4.1090
_cell_volume                     1769.68(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45745
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         67.72
_diffrn_reflns_theta_min         4.12
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0590P)^2^+1.1737P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3048
_reflns_number_total             3205
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3nj04598f2.cif
_cod_data_source_block           P2
_cod_depositor_comments
'Adding full bibliography for 7062861--7062863.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062863
_shelx_res_checksum              50001