Tricarbonylbis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)iron
Ahmida, Aziza; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 68 (2012) m1556–; doi:10.1107/S1600536812048179

data_2236828
_publ_section_title
;
 Tricarbonylbis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)iron
;
_journal_coeditor_code           BT6867
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1556
_journal_paper_doi               10.1107/S1600536812048179
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe (C11 H20 N2)2 (C O)3]'
_chemical_formula_moiety         'C25 H40 Fe N4 O3'
_chemical_formula_sum            'C25 H40 Fe N4 O3'
_chemical_formula_weight         500.46
_chemical_name_systematic
;
Tricarbonylbis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)iron
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5913(5)
_cell_length_b                   12.7572(5)
_cell_length_c                   17.7970(7)
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.38
_cell_volume                     2631.69(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26635
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         7828
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.8442
_exptl_absorpt_correction_T_min  0.8028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.229
_refine_ls_abs_structure_details 'Flack (1983), 2789 Friedel pairs'
_refine_ls_abs_structure_Flack   0.022(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0461P)^2^+0.1759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                5983
_reflns_number_total             6362
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6867.cif
_cod_data_source_block           I
_cod_database_code               2236828
_cod_database_fobs_code          2236828