(MeQn2SiH)Fe[N(SiMe3)2]2 (Qn = 8-quinolyl): an unusual δ-agostic iron complex containing an η1-SiH interaction
Yang, Jian; Fasulo, Meg; Tilley, T. Don; New Journal of Chemistry 34 (2010) 2528–; doi:10.1039/c0nj00554a

data_7053687
_publ_section_title
;
 (MeQn2SiH)Fe[N(SiMe3)2]2 (Qn = 8-quinolyl): an unusual \d-agostic iron
 complex containing an \h1-SiH interaction
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2528
_journal_paper_doi               10.1039/c0nj00554a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C31 H52 Fe N4 Si5'
_chemical_formula_sum            'C31 H52 Fe N4 Si5'
_chemical_formula_weight         677.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.7540(10)
_cell_angle_beta                 85.8280(10)
_cell_angle_gamma                83.0680(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3439(8)
_cell_length_b                   11.7230(8)
_cell_length_c                   14.6618(10)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      25.337
_cell_measurement_theta_min      4.185
_cell_volume                     1928.2(2)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      138(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49035
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.447
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                5998
_reflns_number_total             7057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00554a.txt
_cod_data_source_block           jian2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               7053687