<i>trans</i>-Diacetonitriledibromopalladium(II)
Ademi, Lumni; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Acta Crystallographica Section E 62 (2006) m1059–m1061; doi:10.1107/S1600536806013377

data_2208816
_publ_section_title
;
 <i>trans</i>-Diacetonitriledibromopalladium(II)
;
_journal_coeditor_code           CF2021
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1059
_journal_page_last               m1061
_journal_paper_doi               10.1107/S1600536806013377
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd1 Br2 (C2 H3 N1)2]'
_chemical_formula_moiety         'C4 H6 Br2 N2 Pd1'
_chemical_formula_sum            'C4 H6 Br2 N2 Pd'
_chemical_formula_weight         348.31
_chemical_name_systematic
;
trans-Diacetonitriledibromopalladium(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90.327(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1979(3)
_cell_length_b                   12.0686(7)
_cell_length_c                   7.0740(3)
_cell_measurement_reflns_used    2403
_cell_measurement_temperature    173
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     443.75(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4797
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.338
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.019
_exptl_absorpt_correction_T_max  0.19
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0304
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[0.377T~0~(x)+0.221T~1~(x)+0.171T~2~(x)]
where T~i~ are Chebychev polynomials and x = F~c~/F~max~
(Prince, 1982; Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0320
_refine_ls_wR_factor_gt          0.0246
_refine_ls_wR_factor_ref         0.0246
_reflns_number_gt                1003
_reflns_number_total             1291
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H6 Br2 N2 Pd1'
_cod_database_code               2208816
_cod_database_fobs_code          2208816