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_7225530
_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         'C23 H26 Cu N2 O4'
_chemical_formula_sum            'C23 H26 Cu N2 O4'
_chemical_formula_weight         458.00
_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             2014-03-06
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2015-06-05 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.260(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2427(3)
_cell_length_b                   24.3438(6)
_cell_length_c                   9.3982(4)
_cell_measurement_reflns_used    6522
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.4660
_cell_measurement_theta_min      1.7150
_cell_volume                     2136.46(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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 0.998
_diffrn_measurement_details
;
  1 omega  -29.00    8.00   1.0000   14.2250
omega____ theta____ kappa____ phi______ frames
    -       21.7633  119.0000  -41.3172 37

  2 omega  -16.00   94.00   1.0000   14.2250
omega____ theta____ kappa____ phi______ frames
    -       21.7633   19.0000   30.0000 110

  3 omega  -16.00   94.00   1.0000   14.2250
omega____ theta____ kappa____ phi______ frames
    -       21.7633   19.0000  120.0000 110

  4 omega  -90.00   -3.00   1.0000   14.2250
omega____ theta____ kappa____ phi______ frames
    -      -21.1383  -57.0000 -150.0000 87

  5 omega  -96.00  -65.00   1.0000   14.2250
omega____ theta____ kappa____ phi______ frames
    -      -21.1383  178.0000 -180.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0341968000
_diffrn_orient_matrix_UB_12      0.0104678000
_diffrn_orient_matrix_UB_13      -0.0770220000
_diffrn_orient_matrix_UB_21      -0.0676527000
_diffrn_orient_matrix_UB_22      -0.0032158000
_diffrn_orient_matrix_UB_23      0.0030141000
_diffrn_orient_matrix_UB_31      0.0051955000
_diffrn_orient_matrix_UB_32      0.0270002000
_diffrn_orient_matrix_UB_33      0.0301652000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.497
_diffrn_reflns_theta_min         2.181
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_recrystallization_method
'The material was recrystallised from water by slow evaporation'
_exptl_crystal_size_max          0.3836
_exptl_crystal_size_mid          0.2545
_exptl_crystal_size_min          0.1138
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0335P)^2^+1.6211P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4714
_reflns_number_total             5408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra05570b2.cif
_cod_data_source_block           icvu_185
_cod_original_cell_volume        2136.45(13)
_cod_database_code               7225530
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         C23H27CuN3O3
_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
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C21(H21), C22(H22), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28)
;
_shelx_res_checksum              50986
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'