Syntheses, crystal structures and density functional theory investigations of copper(ii) complexes bearing tridentate Schiff base ligands derived from 8-aminoquinoline
Bhaumik, Prasanta Kumar; Bauzá, Antonio; Drew, Michael G. B.; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm 17 (2015) 5664–; doi:10.1039/C5CE00809C

data_7220684
_publ_section_title
;
 Syntheses, crystal structures and density functional theory
 investigations of copper(ii) complexes bearing tridentate Schiff base
 ligands derived from 8-aminoquinoline
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5664
_journal_paper_doi               10.1039/C5CE00809C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C16 H10 Cl Cu N5 O'
_chemical_formula_sum            'C16 H10 Cl Cu N5 O'
_chemical_formula_weight         387.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-12 deposited with the CCDC.
2015-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.9650(10)
_cell_angle_beta                 108.6330(10)
_cell_angle_gamma                111.1070(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8516(2)
_cell_length_b                   9.3769(2)
_cell_length_c                   11.8132(3)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.710
_cell_volume                     736.53(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11132
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0340P)^2^+0.3089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                2614
_reflns_number_total             2810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00809c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7220683--7220685.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220684