Bis(acetato)amminedichloro(cyclohexylamine)platinum(IV), an Orally Active Anticancer Drug
Neidle, S.; Snook, C. F.; Murrer, B. A.; Barnard, C. F. J.; Acta Crystallographica Section C 51 (1995) 822–824; doi:10.1107/S0108270194013600

data_2003434
_publ_section_title
;
 Bis(acetato)amminedichloro(cyclohexylamine)platinum(IV), an Orally
 Active Anticancer Drug
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              822
_journal_page_last               824
_journal_paper_doi               10.1107/S0108270194013600
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H22 Cl2 N2 O4 Pt'
_chemical_formula_sum            'C10 H22 Cl2 N2 O4 Pt'
_chemical_formula_weight         500.29
_chemical_name_common            JM216
_chemical_name_systematic
;
Bis(acetato)-ammine-dichloro-cyclohexylamine platinum(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.588(2)
_cell_length_b                   8.2860(10)
_cell_length_c                   14.683(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      1.5
_cell_volume                     1548.4(4)
_computing_cell_refinement
;
CAD-4 Operations Manual (Enraf-Nonius, 1977)
;
_computing_data_collection
;
CAD-4 Operations Manual (Enraf-Nonius, 1977)
;
_computing_data_reduction
;
CAD-4 Operations Manual (Enraf-Nonius, 1977)
;
_computing_molecular_graphics    'ORTEX (McArdle, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4T'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotating_anode
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54051
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2063
_diffrn_reflns_theta_max         64.83
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.518
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type
;
empirical (Fourier series DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       plates
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.854
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.971
_refine_ls_goodness_of_fit_obs   0.981
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_restrained_S_obs      0.981
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1000P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1147
_refine_ls_wR_factor_obs         0.111
_reflns_number_observed          972
_reflns_number_total             2063
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr1156.cif
_cod_data_source_block           JM216
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003434