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_7220683
_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 H12 Cl2 Cu N2 O6'
_chemical_formula_sum            'C16 H12 Cl2 Cu N2 O6'
_chemical_formula_weight         462.73
_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                67.555(12)
_cell_angle_beta                 73.912(13)
_cell_angle_gamma                78.022(12)
_cell_formula_units_Z            2
_cell_length_a                   7.1589(12)
_cell_length_b                   10.1414(12)
_cell_length_c                   12.8984(16)
_cell_measurement_reflns_used    4797
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.24
_cell_volume                     826.1(2)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4797
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.261
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0890
_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^)+(0.1420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                2620
_reflns_number_total             3797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00809c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7220683--7220685.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220683