<i>meso</i>-Bis{η^5^-1-[1-(dimethylamino)ethenyl]-3-(trimethylsilyl)cyclopentadienyl}iron(II) and the cobalt(II) analogue
Duan, Xin-E; Tong, Hong-Bo; Bai, Sheng-Di; Wei, Xue-Hong; Liu, Dian-Sheng; Acta Crystallographica Section C 68 (2012) m139–m142; doi:10.1107/S0108270112019312

data_2018505
_publ_section_title
;
 <i>meso</i>-Bis{\h^5^-1-[1-(dimethylamino)ethenyl]-3-(trimethylsilyl)cyclopentadienyl}iron(II)
 and the cobalt(II) analogue
;
_journal_coeditor_code           SF3173
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m139
_journal_page_last               m142
_journal_paper_doi               10.1107/S0108270112019312
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe (C12 H20 N Si)2]'
_chemical_formula_moiety         'C24 H40 Fe N2 Si2'
_chemical_formula_sum            'C24 H40 Fe N2 Si2'
_chemical_formula_weight         468.61
_chemical_melting_point_gt       350
_chemical_melting_point_lt       353
_chemical_name_systematic
;
<i>meso</i>-bis{\h^5^-1-[1-(dimethylamino)ethenyl]-3-
(trimethylsilyl)cyclopentadienyl}iron(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                 102.978(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.186(2)
_cell_length_b                   11.736(3)
_cell_length_c                   22.341(5)
_cell_measurement_reflns_used    2478
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.890
_cell_measurement_theta_min      2.439
_cell_volume                     2602.5(10)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10503
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.8753
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0516P)^2^+1.9533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                3637
_reflns_number_total             4563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3173.cif
_cod_data_source_block           II
_cod_original_cell_volume        2602.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018505
_cod_database_fobs_code          2018505