Role of non-covalent interactions to dictate chiral selective self-assembly in Ni(II), Cu(II) and Cd(II) complexes of a racemic 1,2-dihydroquinazolinone ligand
Mandal, Arkalekha; Ghosh, Subhendu; Nath, Bhaskar; Patel, Bhisma Kumar; Inorganica Chimica Acta 503 (2020) 119399–; doi:10.1016/j.ica.2019.119399

data_1565296
_publ_section_title
;
 Role of non-covalent interactions to dictate chiral selective
 self-assembly in Ni(II), Cu(II) and Cd(II) complexes of a racemic
 1,2-dihydroquinazolinone ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119399
_journal_paper_doi               10.1016/j.ica.2019.119399
_journal_volume                  503
_journal_year                    2020
_chemical_formula_sum            'C38 H32 N14 Ni O9'
_chemical_formula_weight         887.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                89.154(5)
_cell_angle_beta                 85.906(5)
_cell_angle_gamma                71.468(7)
_cell_formula_units_Z            2
_cell_length_a                   9.3389(6)
_cell_length_b                   10.9278(9)
_cell_length_c                   20.7766(11)
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.787
_cell_measurement_theta_min      2.949
_cell_volume                     2005.2(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'CCD area diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16586
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.787
_diffrn_reflns_theta_min         2.949
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+2.0575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2298
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6758
_reflns_number_total             9058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-503-119399.cif
_cod_data_source_block           complex1
_cod_database_code               1565296
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              87655
_shelx_hkl_checksum              40205