[<i>N</i>,<i>N</i>-Bis(2-chloroethyl)-1,2-ethanediamine-<i>N</i>,<i>N</i>']bis(3-methyl-2,4-pentanedionato-<i>O</i>,<i>O</i>')cobalt(III) Perchlorate: a Potential Hypoxia Selective Anticancer Agent
Ware, David C.; Denny, William A.; Clark, George R.; Acta Crystallographica Section C 53 (1997) 1058–1059; doi:10.1107/S0108270197004186

data_2006368
_publ_section_title
;[<i>N</i>,<i>N</i>-Bis(2-chloroethyl)-1,2-ethanediamine-<i>N</i>,<i>N</i>']bis(3-methyl-2,4-pentanedionato-<i>O</i>,<i>O</i>')cobalt(III)
 Perchlorate: a Potential Hypoxia Selective Anticancer Agent
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1058
_journal_page_last               1059
_journal_paper_doi               10.1107/S0108270197004186
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co (C6 H9 O2)2 (C6 H14 Cl2 N2)] Cl O4'
_chemical_formula_sum            'C18 H32 Cl3 Co N2 O8'
_chemical_formula_weight         569.74
_chemical_name_systematic
;
Bis(3-methyl-2,4-pentanedionato)(N,N-bis(2-chloroethyl)1,2-ethane
diamine)cobalt(III) perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.229(3)
_cell_length_b                   10.817(5)
_cell_length_c                   14.851(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      9.5
_cell_volume                     2587.7(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4307
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        'none, maximum variation: +-3%'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.635
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.142
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_obs          .0504
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0572P)^2^+6.1844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1597
_refine_ls_wR_factor_obs         .1178
_reflns_number_observed          2735
_reflns_number_total             4049
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1025.cif
_cod_data_source_block           dcw2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0572P)^2^+6.1844P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0572P)^2^+6.1844P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2587.7(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006368