1-Ferrocenylmethyl-3-(2,4,6-trimethylbenzyl)-1<i>H</i>-imidazolidin-3-ium iodide and <i>trans</i>-bis(3-benzyl-1-ferrocenylmethyl-1<i>H</i>-imidazolidin-2-ylidene)diiodidopalladium(II)
Daran, Jean-Claude; Demirhan, Funda; Yıldırım, Özgür; Çetinkaya, Bekir; Acta Crystallographica Section C 68 (2012) m48–m52; doi:10.1107/S0108270112000601

data_2018377
_publ_section_title
;
 1-Ferrocenylmethyl-3-(2,4,6-trimethylbenzyl)-1<i>H</i>-imidazolidin-3-ium
 iodide and
 <i>trans</i>-bis(3-benzyl-1-ferrocenylmethyl-1<i>H</i>-imidazolidin-2-ylidene)diiodidopalladium(II)
;
_journal_coeditor_code           KY3008
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m48
_journal_page_last               m52
_journal_paper_doi               10.1107/S0108270112000601
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe2 Pd (C5 H5)2 (C16 H17 N2)2 I2]'
_chemical_formula_moiety         'C42 H44 Fe2 I2 N4 Pd'
_chemical_formula_sum            'C42 H44 Fe2 I2 N4 Pd'
_chemical_formula_weight         1076.71
_chemical_name_systematic
;
<i>trans</i>-bis(3-benzyl-1-ferrocenylmethyl-1<i>H</i>-imidazolidin-
2-ylidene)diiodidopalladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.835(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5185(16)
_cell_length_b                   11.7851(17)
_cell_length_c                   17.569(2)
_cell_measurement_reflns_used    1729
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.15
_cell_measurement_theta_min      2.89
_cell_volume                     1968.4(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_measurement_method       '\w and \f'
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14178
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.783
_exptl_absorpt_correction_T_max  0.7972
_exptl_absorpt_correction_T_min  0.7273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                2082
_reflns_number_total             3890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3008.cif
_cod_data_source_block           II
_cod_original_cell_volume        1968.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C42 H44 Fe2 I2 N4 Pd '
_cod_database_code               2018377
_cod_database_fobs_code          2018377