Crystal structure of bis(p-allylvalencene)dichlorodipalladium, [PdCl(C15H23)]2
Amine El Farrouji; Larbi El Firdoussi; Mustapha Ait Ali; Abdallah Karim; Anke Spannenberg; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 385–; doi:

data_8102438
_publ_section_title
;
 Crystal structure of bis(p-allylvalencene)dichlorodipalladium,
 [PdCl(C15H23)]2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              385
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C30 H46 Cl2 Pd2'
_chemical_formula_sum            'C30 H46 Cl2 Pd2'
_chemical_formula_weight         690.37
_chemical_name_systematic
; 
 bis(\p-allylvalencene)dichlorodipalladium 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.252(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0083(6)
_cell_length_b                   6.1827(2)
_cell_length_c                   21.5654(7)
_cell_measurement_reflns_used    28616
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      1.85
_cell_volume                     2933.72(16)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (STOE & CIE, 2005)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20920
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_correction_T_min  0.5138
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (STOE & CIE, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5780
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0387
_reflns_number_gt                5267
_reflns_number_total             5780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2591.cff
_cod_data_source_block           ks839
_cod_original_cell_volume        2933.71(16)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               8102438