Oxidative halogenation of cisplatin and carboplatin: synthesis, spectroscopy, and crystal and molecular structures of Pt(IV) prodrugs.
Johnstone, Timothy C.; Alexander, Sarah M.; Wilson, Justin J.; Lippard, Stephen J.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 119–129; doi:10.1039/c4dt02627f

data_7032864
_publ_section_title
;
 Oxidative halogenation of cisplatin and carboplatin: synthesis,
 spectroscopy, and crystal and molecular structures of Pt(IV) prodrugs.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              119
_journal_page_last               129
_journal_paper_doi               10.1039/c4dt02627f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C6 H14 N2 O6 Pt, 3(H2 O)'
_chemical_formula_sum            'C6 H20 N2 O9 Pt'
_chemical_formula_weight         459.33
_chemical_name_systematic
;
cis,trans-diamminedihydroxo(1,1-cyclobutanedicaboxylato)platinum(IV) trihydrate
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_formula_units_Z            2
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_cell_length_b                   9.5144(4)
_cell_length_c                   11.3376(5)
_cell_measurement_reflns_used    263
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
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_cell_volume                     637.73(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12172
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    11.043
_exptl_absorpt_correction_T_max  0.8094
_exptl_absorpt_correction_T_min  0.2882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.578
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3016
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+0.7124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0347
_reflns_number_gt                2910
_reflns_number_total             3016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02627f2.cif
_cod_data_source_block           ESI3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032857--7032866.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032864