Alkyl isomerisation in three-coordinate iron(ii) complexesElectronic supplementary information (ESI) available: general considerations, synthesis of compounds, kinetic studies and crystal data. See http://www.rsc.org/suppdata/cc/b2/b209389h/
Vela, Javier; Smith, Jeremy M.; Lachicotte, Rene J.; Holland, Patrick L.; Chemical Communications  (2002) 2886–; doi:10.1039/b209389h

data_7114420
_publ_section_title
;
 Alkyl isomerisation in three-coordinate iron(ii) complexesElectronic
 supplementary information (ESI) available: general considerations,
 synthesis of compounds, kinetic studies and crystal data. See
 http://www.rsc.org/suppdata/cc/b2/b209389h/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2886
_journal_paper_doi               10.1039/b209389h
_journal_year                    2002
_chemical_formula_sum            'C31 H46 Fe N2'
_chemical_formula_weight         502.55
_chemical_name_systematic
; 
? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7646(12)
_cell_length_b                   9.3607(7)
_cell_length_c                   20.6882(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3045.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16927
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   'Empirical; SADABS'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Glob
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.395
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+1.2731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                4823
_reflns_number_total             6832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209389h.txt
_cod_data_source_block           5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'na' 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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114420