<i>cis</i>-(2-Amino-1,1-dimethylethylamine)dichloropalladium(II) ethanol hemisolvate
Farrugia, Louis J.; Cross, Ronald J.; Barley, Helen R. L.; Acta Crystallographica Section E 57 (2001) m494–m495; doi:10.1107/S1600536801015884

data_2200613
_publ_section_title
;
 <i>cis</i>-(2-Amino-1,1-dimethylethylamine)dichloropalladium(II)
 ethanol hemisolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m494
_journal_page_last               m495
_journal_paper_doi               10.1107/S1600536801015884
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C4 H12 Cl2 N2 Pd, 0.5 C2 H6 O'
_chemical_formula_moiety         'C4 H12 Cl2 N2 Pd, 0.5 C2 H6 O'
_chemical_formula_sum            'C5 H15 Cl2 N2 O0.5 Pd'
_chemical_formula_weight         288.49
_chemical_name_systematic
;
 cis-(2-amino-1,1-dimethylethylamine)-dichloro-palladium(II) ethanol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.435(5)
_cell_length_b                   7.562(5)
_cell_length_c                   16.527(4)
_cell_measurement_reflns_used    3005
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2
_cell_volume                     2054.0(16)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0451
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15940
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  .834
_exptl_absorpt_correction_T_min  .727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Blessing (1995)
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .08
_refine_diff_density_max         .67
_refine_diff_density_min         -.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          .0352
_refine_ls_R_factor_gt           .0258
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0222P)^2^+4.1385P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0583
_reflns_number_gt                2577
_reflns_number_total             2993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6110.cif
_cod_data_source_block           I
_cod_original_cell_volume        2053.9(16)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2200613
_cod_database_fobs_code          2200613