<i>trans</i>-Bis(<i>tert</i>-butylamine)dichloropalladium(II)
Boag, Neil M.; Clapham, Sarah; Acta Crystallographica Section E 61 (2005) m2172–m2173; doi:10.1107/S1600536805030047

data_2206895
_publ_section_title
;
 <i>trans</i>-Bis(<i>tert</i>-butylamine)dichloropalladium(II)
;
_journal_coeditor_code           BV6033
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2172
_journal_page_last               m2173
_journal_paper_doi               10.1107/S1600536805030047
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd (C4 H11 N )2 Cl2]'
_chemical_formula_moiety         'C8 H22 Cl2 N2 Pd'
_chemical_formula_sum            'C8 H22 Cl2 N2 Pd'
_chemical_formula_weight         323.58
_chemical_name_systematic
;
  trans--Bis(tert--butylamine)dichloropalladium(II)
;
_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                94.641(8)
_cell_angle_beta                 90.978(13)
_cell_angle_gamma                93.824(11)
_cell_formula_units_Z            4
_cell_length_a                   6.2357(10)
_cell_length_b                   10.6500(11)
_cell_length_c                   20.472(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      5.07
_cell_volume                     1351.7(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Siemens, 1995)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'profile fitting of \q/2\q 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7873
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(XSCANS; Siemens, 1996).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0118P)^2^+6.2850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                5913
_reflns_number_total             6177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv6033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2206895
_cod_database_fobs_code          2206895