Synthesis, crystal structure, DFT / TDDFT calculation, photophysical properties and DNA binding studies of morpholino moiety ligand based two Cu(II) complexes in combination with carboxylates
Paul, Aparup; Mistri, Soumen; Bhunia, Apurba; Manna, Soumen; Puschmann, Horst; Manna, Subal Chandra; RSC Adv.  (2016) –; doi:10.1039/C6RA05570B

data_7225529
_publ_section_title
;
 Synthesis, crystal structure, DFT / TDDFT calculation, photophysical
 properties and DNA binding studies of morpholino moiety ligand based two
 Cu(II) complexes in combination with carboxylates
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA05570B
_journal_year                    2016
_chemical_formula_moiety         'C22 H26 Cu N2 O4'
_chemical_formula_sum            'C22 H26 Cu N2 O4'
_chemical_formula_weight         445.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-04-28
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2014.04.04 svn.r2922 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2015-12-23 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.971(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7277(3)
_cell_length_b                   19.7595(4)
_cell_length_c                   10.9426(3)
_cell_measurement_reflns_used    5834
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.1630
_cell_measurement_theta_min      2.3020
_cell_volume                     2085.31(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31h (release 21-03-2014 CrysAlis171 .NET)
(compiled Mar 21 2014,18:13:45)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31h (release 21-03-2014 CrysAlis171 .NET)
(compiled Mar 21 2014,18:13:45)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31h (release 21-03-2014 CrysAlis171 .NET)
(compiled Mar 21 2014,18:13:45)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -24.00   63.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.7633 -100.0000    0.0000 87

  2 omega    0.00   92.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.7633   38.0000 -120.0000 92

  3 omega   -7.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       21.7633   77.0000  120.0000 98

  4 omega  -40.00   35.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1383   57.0000 -120.0000 75

  5 omega  -59.00   -9.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1383   19.0000 -150.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0020620000
_diffrn_orient_matrix_UB_12      0.0324521000
_diffrn_orient_matrix_UB_13      0.0267807000
_diffrn_orient_matrix_UB_21      -0.0175044000
_diffrn_orient_matrix_UB_22      0.0146511000
_diffrn_orient_matrix_UB_23      -0.0646481000
_diffrn_orient_matrix_UB_31      -0.0713931000
_diffrn_orient_matrix_UB_32      -0.0045419000
_diffrn_orient_matrix_UB_33      -0.0174740000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18063
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.061
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           35
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31h (release 21-03-2014 CrysAlis171 .NET)
(compiled Mar 21 2014,18:13:45)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       irregular
_exptl_crystal_F_000             932
_exptl_crystal_recrystallization_method
'The material was recrystallised from water by slow evaporation'
_exptl_crystal_size_max          0.3103
_exptl_crystal_size_mid          0.1636
_exptl_crystal_size_min          0.0807
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0319P)^2^+1.0231P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4158
_reflns_number_total             5043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra05570b2.cif
_cod_data_source_block           icvu_191
_cod_original_cell_volume        2085.29(12)
_cod_database_code               7225529
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C10 H10 O2 N2 Cu'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C8(H8a,H8b), C11(H11a,H11b), C9(H9a,H9b), C13(H13a,H13b),
 C12(H12a,H12b), C10(H10a,H10b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C23(H23), C4(H4), C25(H25), C3(H3), C22(H22), C2(H2), C26(H26)
2.c Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c)
;
_shelx_res_checksum              28262
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a hair in perfluoroether oil'