Dihydroisoquinoline Copper(II) Complexes: Crystal Structures, Cytotoxicity, and Their Action Mechanism
Huang, Ke-Bin; Chen, Zhen-Feng; Liu, Yan-Cheng; Xie, Xiao-Li; Liang, Hong; RSC Adv.  (2015) –; doi:10.1039/C5RA15789G

data_7222058
_publ_section_title
;
 Dihydroisoquinoline Copper(II) Complexes: Crystal Structures,
 Cytotoxicity, and Their Action Mechanism
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA15789G
_journal_year                    2015
_chemical_formula_moiety         'C16 H12 Cl Cu N2 O8'
_chemical_formula_sum            'C16 H12 Cl Cu N2 O8'
_chemical_formula_weight         459.27
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-20
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2015-09-06 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.085(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8720(4)
_cell_length_b                   17.1458(5)
_cell_length_c                   12.8986(5)
_cell_measurement_reflns_used    4955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5350
_cell_measurement_theta_min      2.8671
_cell_volume                     1702.36(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -15.00   24.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  120.0000 26

  2 omega -100.00  -61.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000  120.0000 26

  3 omega  -21.00   54.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -77.0000  -30.0000 50

  4 omega    4.00   55.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  -60.0000 34

  5 omega   65.00  104.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827 -178.0000 -180.0000 26

  6 omega  -20.00   73.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   11.0000 -145.0000 62

  7 omega   -8.00   85.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827    0.0000  -60.0000 62

  8 omega  -44.00   11.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889   57.0000  150.0000 37

  9 omega  -10.00   95.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   38.0000   60.0000 70
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0104944000
_diffrn_orient_matrix_UB_12      0.0036682000
_diffrn_orient_matrix_UB_13      -0.0557634000
_diffrn_orient_matrix_UB_21      -0.0908659000
_diffrn_orient_matrix_UB_22      0.0046738000
_diffrn_orient_matrix_UB_23      -0.0048263000
_diffrn_orient_matrix_UB_31      0.0112817000
_diffrn_orient_matrix_UB_32      0.0409263000
_diffrn_orient_matrix_UB_33      0.0055718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17371
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.87
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+1.0488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                2681
_reflns_number_total             3478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra15789g2.cif
_cod_data_source_block           czf-hkb-mjm-cuclo4-2
_cod_original_cell_volume        1702.35(12)
_cod_database_code               7222058
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32