Models of hypoxia activated prodrugs: Co(III) complexes of hydroxamic acids.
Failes, Timothy W.; Hambley, Trevor W.; Dalton transactions (Cambridge, England : 2003)  (2006) 1895–1901; doi:10.1039/b512322d

data_7006629
_publ_section_title
;
 Models of hypoxia activated prodrugs: Co(III) complexes of hydroxamic
 acids.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1895
_journal_page_last               1901
_journal_paper_doi               10.1039/b512322d
_journal_year                    2006
_chemical_formula_moiety         '[Co(pha)tpa](ClO4)1.5'
_chemical_formula_sum            'C21 H24 Cl1.5 Co N5 O8'
_chemical_formula_weight         586.56
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 124.426(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.720(7)
_cell_length_b                   18.459(7)
_cell_length_c                   17.196(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5163(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    WINGX
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22888
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            grey/green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2412
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6069
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2021
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1329P)^2^+28.8445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.3149
_reflns_number_gt                2549
_reflns_number_total             6069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512322d.txt
_cod_data_source_block           twf26
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C21 H24 Cl1.50 Co N5 O8'
_cod_database_code               7006629