N-heterocyclic carbenes which readily add ammonia, carbon monoxide and other small molecules,
Siemeling, Ulrich; Färber, Christian; Bruhn, Clemens; Leibold, Michael; Selent, Detlef; Baumann, Wolfgang; von Hopffgarten, Moritz; Goedecke, Catharina; Frenking, Gernot; Chemical Science 1 (2010) 697–; doi:10.1039/c0sc00451k

data_1515833
_publ_section_title
;
 N-heterocyclic carbenes which readily add ammonia, carbon monoxide and
 other small molecules,
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              697
_journal_paper_doi               10.1039/c0sc00451k
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety         'C26 H39 Fe N3'
_chemical_formula_sum            'C26 H39 Fe N3'
_chemical_formula_weight         449.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.195(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.253(2)
_cell_length_b                   9.8425(17)
_cell_length_c                   16.706(2)
_cell_measurement_reflns_used    4591
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.73
_cell_volume                     2497.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      ' 117 frames, detector distance = 135 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13276
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver. 1.31 (Stoe & Cie. 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                2277
_reflns_number_total             4397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00451k.txt
_cod_data_source_block           i0739a
_cod_original_cell_volume        2497.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1515833