Water-Soluble Co(III) Complexes of Substituted Phenanthrolines with Cell Selective Anticancer Activity
Sivaraman Jagadeesan; Vimalkumar Balasubramanian; Patric Baumann; Markus Neuburger; Daniel Häussinger; Cornelia G. Palivan; Inorganic Chemistry 52 (2013) 12535–12544; doi:10.1021/ic4016228

data_4336572
_publ_section_title
;
 Water-Soluble Co(III) Complexes of Substituted Phenanthrolines with Cell
 Selective Anticancer Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12535
_journal_page_last               12544
_journal_paper_doi               10.1021/ic4016228
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C28 H24 Cl2 Co N4, F6 P, 0.35(C H4 O)'
_chemical_formula_sum            'C28.7 H28.1 Cl2 Co F6 N4 O0.7 P'
_chemical_formula_weight         715.07
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 108.188(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7159(7)
_cell_length_b                   14.2108(7)
_cell_length_c                   13.7130(6)
_cell_measurement_reflns_used    2678
_cell_measurement_temperature    123
_cell_measurement_theta_max      23
_cell_measurement_theta_min      4
_cell_volume                     3094.7(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19284
_diffrn_reflns_theta_full        27.514
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         1.923
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             1455.600
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     289
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.0043649
_refine_ls_shift/su_mean         0.0001492
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.413 0.323 0.218 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0895
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0516
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2334
_reflns_number_total             3542
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0485
_oxford_refine_ls_scale          0.07662(19)
_oxford_reflns_number_all        3531
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic4016228_si_003_4.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28.70 H28.10 Cl2 Co1 F6 N4 O0.70 P1'
_cod_database_code               4336572
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE O   (   1,X'S) H   (   1,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
END                                                                             
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_iucr_refine_instruction_details_restraints
;
DIST 0.0,0.01 = MEAN O(1) TO C(15) 
VIBRATION 0.0,0.005 = O(1) TO C(15) 
U(IJ)'S 0.0,0.01 = O(1) TO C(15) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
LIMIT      0.0500000 U[ISO] 
LIMIT      0.0500000 X 
LIMIT      0.0500000 y
LIMIT      0.0500000 Z 
LIMIT      0.0500000 U[11] 
LIMIT      0.0500000 U[22] 
LIMIT      0.0500000 U[33] 
LIMIT      0.0500000 U[12] 
LIMIT      0.0500000 U[13] 
LIMIT      0.0500000 U[23] 
LIMIT      0.0500000 OCC 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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