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_7227227
_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            'C47 H44 Cd Cl2 N8 O7 S2'
_chemical_formula_weight         1080.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 100.0690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.215(2)
_cell_length_b                   9.7235(8)
_cell_length_c                   17.3731(14)
_cell_measurement_reflns_used    7564
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5434
_cell_measurement_theta_min      2.3813
_cell_volume                     4692.9(6)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11142
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         3.284
_refine_diff_density_min         -2.384
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     543
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+295.7301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                3656
_reflns_number_total             4041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra23938b2.cif
_cod_data_source_block           CdHLMeOH
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7227227