Potential cytotoxic and amoebicide activity of first row transition metal compounds with 2,9-bis-(2',5'-diazahexanyl)-1,1-phenanthroline (L1).
García-Ramos, Juan Carlos; Toledano-Magaña, Yanis; Talavera-Contreras, Luis Gabriel; Flores-Álamo, Marcos; Ramírez-Delgado, Vanessa; Morales-León, Emmanuel; Ortiz-Frade, Luis; Gutiérrez, Anllely Grizett; Vázquez-Aguirre, Adriana; Mejía, Carmen; Carrero, Julio César; Laclette, Juan Pedro; Moreno-Esparza, Rafael; Ruiz-Azuara, Lena; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10164–10174; doi:10.1039/c2dt30224a

data_7020106
_publ_section_title
;
 Potential cytotoxic and amoebicide activity of first row transition metal
 compounds with 2,9-bis-(2',5'-diazahexanyl)-1,1-phenanthroline (L1).
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10164
_journal_page_last               10174
_journal_paper_doi               10.1039/c2dt30224a
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H27 N6 Ni, 2(F6 P)'
_chemical_formula_sum            'C20 H27 F12 N6 Ni P2'
_chemical_formula_weight         700.13
_chemical_name_systematic
;

(2,9-bis(2',5'-diazahexanyl)-1,10-phenanthroline)-nickel(II)

bis(hexafluorophosphate)

;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-06-03T15:31:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.802(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8678(2)
_cell_length_b                   24.4763(6)
_cell_length_c                   12.1043(4)
_cell_measurement_reflns_used    7952
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.9954
_cell_measurement_theta_min      3.3744
_cell_measurement_wavelength     0.71073
_cell_volume                     2621.47(12)
_computing_cell_refinement
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)

(compiled Apr 28 2010,14:27:37)

;
_computing_data_collection
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)

(compiled Apr 28 2010,14:27:37)

;
_computing_data_reduction
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)

(compiled Apr 28 2010,14:27:37)

;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXLS-97
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0755619
_diffrn_orient_matrix_UB_12      -0.0003771
_diffrn_orient_matrix_UB_13      0.0159163
_diffrn_orient_matrix_UB_21      -0.0186565
_diffrn_orient_matrix_UB_22      0.0215826
_diffrn_orient_matrix_UB_23      -0.0375363
_diffrn_orient_matrix_UB_31      -0.0193811
_diffrn_orient_matrix_UB_32      -0.0193387
_diffrn_orient_matrix_UB_33      -0.04222
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18721
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)

(compiled Apr 28 2010,14:27:37)

Analytical numeric absorption correction using a multifaceted crystal

model based on expressions derived by R.C. Clark &
J.S.

(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.092
_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     379
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+2.2931P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                3925
_reflns_number_total             5157
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30224a.txt
_cod_data_source_block           gtcni1b
_cod_database_code               7020106
_solved_by                       'Dr. Marcos Flores-Alamo'