Reversible Addition of CO to Coordinatively Unsaturated High-Spin Iron(II) Complexes
Holzhacker, Christian; Standfest-Hauser, Christina M.; Puchberger, Michael; Mereiter, Kurt; Veiros, Luis F.; Calhorda, Maria José; Carvalho, Maria Deus; Ferreira, Liliana P.; Godinho, Margarida; Hartl, František; Kirchner, Karl; Organometallics 30 (2011) 6587–; doi:10.1021/om200711q

data_4065318
_publ_section_title
;
 Reversible Addition of CO to Coordinatively Unsaturated High-Spin
 Iron(II) Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6587
_journal_paper_doi               10.1021/om200711q
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C11 H19 Cl2 Fe N2 P S'
_chemical_formula_sum            'C11 H19 Cl2 Fe N2 P S'
_chemical_formula_weight         369.06
_chemical_name_common            '1562 FeCl2(SPN-iPr) at 100K'
_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                85.6410(10)
_cell_angle_beta                 69.4840(10)
_cell_angle_gamma                82.1800(10)
_cell_formula_units_Z            2
_cell_length_a                   8.26740(10)
_cell_length_b                   10.12950(10)
_cell_length_c                   10.34200(10)
_cell_measurement_reflns_used    5255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.65
_cell_volume                     803.237(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-II 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15136
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0400P)^2^+0.1817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                4398
_reflns_number_total             4671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200711q_si_001.cif
_cod_data_source_block           8a-1562
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        803.237(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065318