Mono- and di-bromo platinum(iv) prodrugs via oxidative bromination: synthesis, characterization, and cytotoxicity.
Xu, Zoufeng; Wang, Zhigang; Yiu, Shek-Man; Zhu, Guangyu; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19918–19926; doi:10.1039/c5dt03101j

data_7037540
_publ_section_title
;
 Mono- and di-bromo platinum(iv) prodrugs via oxidative bromination:
 synthesis, characterization, and cytotoxicity.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19918
_journal_page_last               19926
_journal_paper_doi               10.1039/c5dt03101j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C3 H7 N O, C6 H13 Br N2 O5 Pt'
_chemical_formula_sum            'C9 H20 Br N3 O6 Pt'
_chemical_formula_weight         541.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-29 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.87350(10)
_cell_length_b                   16.87350(10)
_cell_length_c                   24.1091(2)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.5586
_cell_measurement_theta_min      3.1942
_cell_volume                     6864.22(8)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6681
_diffrn_reflns_theta_full        71.69
_diffrn_reflns_theta_max         71.69
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    18.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1769
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+46.0181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                1673
_reflns_number_total             1769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03101j2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7037540