A new platinum‒bromine cyclohexanediamine complex from the family of cancer cytostatics
Pažout, Richard; Maixner, Jaroslav; Holakovská, Jitka; Dušek, Michal; Kačer, Petr; Acta Crystallographica Section C 68 (2012) m340–m343; doi:10.1107/S0108270112044770

data_2018717
_publ_section_title
;
 A new platinum--bromine cyclohexanediamine complex from the family of
 cancer cytostatics
;
_journal_coeditor_code           LN3152
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m340
_journal_page_last               m343
_journal_paper_doi               10.1107/S0108270112044770
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pt Br2 (C6 H14 N2)]'
_chemical_formula_moiety         'C6 H14 Br2 N2 Pt1'
_chemical_formula_sum            'C6 H14 Br2 N2 Pt'
_chemical_formula_weight         469.1
_chemical_name_systematic
;
<i>cis</i>-dibromido[(1<i>R</i>,2<i>R</i>)-cyclohexane-1,2-diamine-
\k^2^<i>N</i>,<i>N</i>']platinum(II)}
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.423(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.716(3)
_cell_length_b                   7.1266(14)
_cell_length_c                   13.288(2)
_cell_measurement_reflns_used    8285
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.5229
_cell_measurement_theta_min      3.3519
_cell_volume                     1100.2(4)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1999) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford MODEL? CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10413
_diffrn_reflns_theta_full        66.51
_diffrn_reflns_theta_max         66.51
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    31.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.8309
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.6304
_exptl_crystal_size_mid          0.0648
_exptl_crystal_size_min          0.0279
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.92
_refine_ls_abs_structure_details 'Flack (1983), with 1484 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    113
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0199
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                3264
_reflns_number_total             3587
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ln3152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C6 H14 Br2 N2 Pt1'
_cod_database_code               2018717
_cod_database_fobs_code          2018717