Bis(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)platinum(II) dibromide monohydrate
Ha, Kwang; Acta Crystallographica Section E 68 (2012) m518–; doi:10.1107/S1600536812013062

data_2234106
_publ_section_title
;
 Bis(di-2-pyridylamine-\k^2^<i>N</i>^2^,<i>N</i>^2'^)platinum(II)
 dibromide monohydrate
;
_journal_coeditor_code           BQ2347
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m518
_journal_paper_doi               10.1107/S1600536812013062
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pt (C10 H9 N3)2] Br2, H2 O'
_chemical_formula_moiety         'C20 H18 N6 Pt, 2(Br), H2 O'
_chemical_formula_sum            'C20 H20 Br2 N6 O Pt'
_chemical_formula_weight         715.33
_chemical_name_systematic
;
Bis(di-2-pyridylamine-\k^2^<i>N</i>^2^,<i>N</i>^2'^)platinum(II) dibromide
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.448(2)
_cell_angle_beta                 104.538(2)
_cell_angle_gamma                107.980(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7870(9)
_cell_length_b                   11.0590(10)
_cell_length_c                   12.1151(12)
_cell_measurement_reflns_used    4253
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.17
_cell_volume                     1080.70(18)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6721
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.214
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.745282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0253P)^2^+0.3123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                3411
_reflns_number_total             4109
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2347.cif
_cod_data_source_block           global
_cod_database_code               2234106