A bromine analogue of picoplatin: a new substance from the group of platinum-based chemotherapeutics
Pažout, Richard; Maixner, Jaroslav; Hrdá, Michaela; Loužilová, Tereza; Kačer, Petr; Acta Crystallographica Section C 69 (2013) 337–339; doi:10.1107/S0108270113004708

data_2018917
_publ_section_title
;
 A bromine analogue of picoplatin: a new substance from the group of
 platinum-based chemotherapeutics
;
_journal_coeditor_code           LN3155
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              337
_journal_page_last               339
_journal_paper_doi               10.1107/S0108270113004708
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pt Br2 (C6 H7 N) (N H3)]'
_chemical_formula_moiety         'C6 H10 Br2 N2 Pt1'
_chemical_formula_sum            'C6 H10 Br2 N2 Pt'
_chemical_formula_weight         465
_chemical_name_systematic
<i>cis</i>-amminedibromido(2-methylpyridine-\k<i>N</i>)platinum(II)
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.120(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0371(3)
_cell_length_b                   9.0733(3)
_cell_length_c                   11.4901(4)
_cell_measurement_reflns_used    13149
_cell_measurement_temperature    190
_cell_measurement_theta_max      76.98
_cell_measurement_theta_min      4.5
_cell_volume                     1023.07(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2006)'
_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      190
_diffrn_detector_area_resol_mean 8.1917
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with an Onyx detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25523
_diffrn_reflns_theta_full        77.25
_diffrn_reflns_theta_max         77.25
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    34.364
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2011) using spherical harminics]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.0183
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.35
_refine_diff_density_min         -2.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.69
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    40
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.0132
_refine_ls_shift/su_mean         0.0025
_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          0.0347
_refine_ls_wR_factor_ref         0.0357
_reflns_number_gt                1822
_reflns_number_total             2148
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ln3155.cif
_cod_data_source_block           PicoPtBr2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H10 Br2 N2 Pt1'
_cod_database_code               2018917
_cod_database_fobs_code          2018917