Crystal structure of bis{μ-2-[(dimethylamino)methyl]ferroceneselenolato}bis[chloridopalladium(II)]
Takaluoma, Esther M.; Oilunkaniemi, Raija; Laitinen, Risto S.; Acta Crystallographica Section E 70 (2014) m343–m344; doi:10.1107/S1600536814019503

data_2239959
_publ_section_title
;
 Crystal structure of
 bis{\m-2-[(dimethylamino)methyl]ferroceneselenolato}bis[chloridopalladium(II)]
;
_journal_coeditor_code           ZL2600
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m343
_journal_page_last               m344
_journal_paper_doi               10.1107/S1600536814019503
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe2 Pd2 (C5 H5)2 Cl2 (C8 H11 N1 Se1)2]'
_chemical_formula_moiety         'C26 H32 Cl2 Fe2 N2 Pd2 Se2'
_chemical_formula_sum            'C26 H32 Cl2 Fe2 N2 Pd2 Se2'
_chemical_formula_weight         925.85
_chemical_name_systematic
;
Bis{\m-2-[(dimethylamino)methyl]ferroceneselenolato}bis[chloridopalladium(II)]
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.030(3)
_cell_length_b                   10.985(2)
_cell_length_c                   19.925(4)
_cell_measurement_reflns_used    3937
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.118
_cell_volume                     2847.4(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.118
_exptl_absorpt_coefficient_mu    5.006
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.616
_refine_ls_extinction_coef       0.00086(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2013)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0248P)^2^+17.5058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                3937
_reflns_number_total             4847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2600sup1.cf
_cod_data_source_block           I
_cod_database_code               2239959
_cod_database_fobs_code          2239959
_shelx_estimated_absorpt_t_min   0.239
_shelx_estimated_absorpt_t_max   0.788
_shelx_hkl_checksum              64213
_shelx_res_checksum              92451
_shelxl_version_number           .2013