A halide-free pyridinium-substituted η<sup>3</sup>-cycloheptatrienide-Pd complex.
Jandl, C.; Stegbauer, S.; Pöthig, A; Acta crystallographica. Section C, Structural chemistry 73 (2017) 754–759; doi:10.1107/S2053229617012244

data_2311900
_publ_section_title
;
 A halide-free pyridinium-substituted \h<sup>3</sup>-cycloheptatrienide-Pd
 complex.
;
_journal_coeditor_code           EG3226
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              754
_journal_page_last               759
_journal_paper_doi               10.1107/S2053229617012244
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Pd2 Br2 (C14 H16 N2)2] (B F4)2, 2C2 H3 N'
_chemical_formula_moiety
'C28 H32 Br2 N4 Pd2 2+, 2(B F4 -), 2(C2 H3 N)'
_chemical_formula_sum            'C32 H38 B2 Br2 F8 N6 Pd2'
_chemical_formula_weight         1052.90
_chemical_name_systematic
'Di-\m-bromido-bis({\h^3^-[4-(dimethylamino)pyridinium-1-yl]cycloheptatrienido}palladium(II)) bis(tetrafluoroborate) acetonitrile disolvate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                116.3393(12)
_cell_angle_beta                 99.6342(14)
_cell_angle_gamma                98.3722(13)
_cell_formula_units_Z            1
_cell_length_a                   7.8161(2)
_cell_length_b                   11.3126(3)
_cell_length_c                   12.2248(3)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.3839
_cell_measurement_theta_min      2.7291
_cell_volume                     925.00(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
PLATON (Spek, 2009), enCIFer (Allen <i>et al.</i>,  2004) and
publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and
shelXle (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28005
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.814
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4416
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0292P)^2^+1.1587P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                4080
_reflns_number_total             4416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3226sup1.cif
_cod_data_source_block           compound_2
_cod_database_code               2311900
_shelx_hkl_checksum              76750
_shelx_res_checksum              30328