Tetraethylammonium (acetonitrile)trichloridopalladate(II)
Oberley, Alan J.; Kadel, Lava R.; Senaratne, Nilmini K.; Eichhorn, David M.; IUCrData 3 (2018) x180750–; doi:10.1107/S2414314618007502

data_1549494
_publ_section_title
;
 Tetraethylammonium (acetonitrile)trichloridopalladate(II)
;
_journal_coeditor_code           BT4069
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x180750
_journal_paper_doi               10.1107/S2414314618007502
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '(C8 H20 N) [Pd Cl3 (C2 H3 N)]'
_chemical_formula_moiety         'C8 H20 N +, C2 H3 Cl3 N Pd -'
_chemical_formula_sum            'C10 H23 Cl3 N2 Pd'
_chemical_formula_weight         384.05
_chemical_name_systematic
;
Tetraethylammonium (acetonitrile)trichloridopalladate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.769(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.286(2)
_cell_length_b                   17.379(5)
_cell_length_c                   12.950(3)
_cell_measurement_reflns_used    8735
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.220
_cell_measurement_theta_min      3.186
_cell_volume                     1599.2(7)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54175
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.147
_diffrn_reflns_theta_min         3.704
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       irregular
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.569
_exptl_crystal_size_min          0.312
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.4406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                2804
_reflns_number_total             3516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4069sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1599.3(8)
_cod_database_code               1549494
_shelx_hkl_checksum              50119
_shelx_res_checksum              67445
_shelxl_version_number           .2013
_cod_database_fobs_code 1549494