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_2018376
_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          '[Fe (C5 H5) (C19 H24 N2)] I'
_chemical_formula_moiety         'C24 H29 Fe N2 +, I -'
_chemical_formula_sum            'C24 H29 Fe I N2'
_chemical_formula_weight         528.24
_chemical_name_systematic
;
1-ferrocenylmethyl-3-(2,4,6-trimethylbenzyl)imidazolidin-3-ium iodide salt
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.603(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6277(12)
_cell_length_b                   7.4514(8)
_cell_length_c                   28.293(3)
_cell_measurement_reflns_used    19197
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.75
_cell_volume                     2229.9(4)
_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), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19193
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  0.96366
_exptl_absorpt_correction_T_min  0.65352
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[Analytical numerical absorption correction using a multifaceted crystal model
based on expressions derived by Clark & Reid, implemented in CrysAlis RED
(Oxford Diffraction, 2006)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flattened
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.633
_refine_ls_abs_structure_details 'Flack (1983), with 4503 Friedel pairs'
_refine_ls_abs_structure_Flack   0.220(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10405
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0212P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                7372
_reflns_number_total             10405
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ky3008.cif
_cod_data_source_block           I
_cod_original_cell_volume        2229.8(4)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               2018376
_cod_database_fobs_code          2018376