Cadmium(II) complexes with 4-acyl pyrazolone derivative and co-ligands: crystal structure and antitumor activity
Luo, Hua-Ying; Li, Jin-Yu; Li, Yue; Zhang, Li; Li, Jin-Yao; jia, dianzeng; Xu, Guan-Cheng; RSC Adv.  (2016) –; doi:10.1039/C6RA23938B

data_7227229
_publ_section_title
;
 Cadmium(II) complexes with 4-acyl pyrazolone derivative and co-ligands:
 crystal structure and antitumor activity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23938B
_journal_year                    2016
_chemical_formula_sum            'C115 H92 Cd2 Cl4 N20 O11 S4'
_chemical_formula_weight         2424.93
_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
;
2016-09-25 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                85.849(3)
_cell_angle_beta                 88.224(3)
_cell_angle_gamma                87.932(3)
_cell_formula_units_Z            1
_cell_length_a                   10.309(3)
_cell_length_b                   12.277(3)
_cell_length_c                   21.891(6)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5562
_cell_measurement_theta_min      2.1625
_cell_volume                     2760.4(13)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21599
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.8847
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.278
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         9736
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0985P)^2^+12.6589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                8283
_reflns_number_total             9736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra23938b2.cif
_cod_data_source_block           CdHLPhen
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227229