<i>trans</i>-Dibromobis(1,3,5-triaza-7-phosphaadamantane-κ<i>P</i>)palladium(II)
Meij, Anna M. M.; Stefanus Otto; Andreas Roodt; Acta Crystallographica Section E 58 (2002) m644–m646; doi:10.1107/S1600536802018330

data_2201486
_publ_section_title
<i>trans</i>-Dibromobis(1,3,5-triaza-7-phosphaadamantane-\k<i>P</i>)palladium(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m644
_journal_page_last               m646
_journal_paper_doi               10.1107/S1600536802018330
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pd Br2 (C6 H12 N3)2]'
_chemical_formula_moiety         'C12 H24 Br2 N6 P2 Pd'
_chemical_formula_sum            'C12 H24 Br2 N6 P2 Pd'
_chemical_formula_weight         580.53
_chemical_name_systematic
;
trans-Dibromobis(1,3,5-triaza-7-phosphaadamantane)palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.276(2)
_cell_length_b                   11.808(2)
_cell_length_c                   10.317(2)
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.63
_cell_volume                     883.0(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8979
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_number
'first 50 frames repeated and decay corrections applied if needed'
_exptl_absorpt_coefficient_mu    5.765
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_meas      2.177
_exptl_crystal_density_method    'flotation in CH~2~I~2~/C~6~H~6~'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.595
_refine_diff_density_min         -1.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0392
_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^)+(0.038P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                1629
_reflns_number_total             2475
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201486