Crystal structure of bis(N,N,N-ethyldimethylethanaminium) bis(heptaselenido-κ 2 Se 1,Se 7)palladate(II), C12H32N2PdSe14
Kim, Kang-Woo; Wang, Di; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 965–967; doi:10.1515/ncrs-2017-0101

data_8106735
_publ_section_title
;
 Crystal structure of bis(N,N,N-ethyldimethylethanaminium)
 bis(heptaselenido-\k 2 Se 1,Se 7)palladate(II), C12H32N2PdSe14
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              965
_journal_page_last               967
_journal_paper_doi               10.1515/ncrs-2017-0101
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C12 H32 N2 Pd Se14'
_chemical_formula_weight         1416.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 109.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2236(9)
_cell_length_b                   15.1503(14)
_cell_length_c                   12.2198(12)
_cell_measurement_reflns_used    2920
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.42
_cell_volume                     1607.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 4.3'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.242
_diffrn_reflns_theta_min         2.223
_exptl_absorpt_coefficient_mu    16.432
_exptl_absorpt_correction_T_max  0.2809
_exptl_absorpt_correction_T_min  0.0829
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.925
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.139
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2915
_reflns_number_total             3965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0101_suppl.cif
_cod_data_source_block           (Et2Me2N)2[Pd(Se7)2]
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H32 N2 Pd1 Se14'
_cod_database_code               8106735
_shelxl_version_number           2013-4
_shelx_res_checksum              45906
_shelx_hkl_checksum              40836
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n